data_1n4y_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 1n4y _Structure_validation_residue.Date_analyzed 2016-10-07 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' ' ' GLU . . . . . . . . . . . . . 33.8 tt0 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.254 -0.276 . . . . 1.0 110.254 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 62.8 m -121.58 145.85 47.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.563 1.164 . . . . 1.0 108.275 -169.781 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -95.79 -15.49 22.52 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.435 1.085 . . . . 1.0 109.358 167.554 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 17.4 m -115.66 167.85 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 1.0 108.254 178.312 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 5.9 m -93.64 -27.45 16.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 1.0 110.019 172.553 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.5 m -109.61 140.89 22.6 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 1.0 109.991 -173.24 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -18.44 18.87 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.473 1.775 . . . . 1.0 111.013 170.119 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.1 mp0 -78.59 -12.2 60.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 1.0 110.284 177.497 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -62.49 131.03 93.84 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 109.32 -175.857 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -28.5 9.05 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.431 1.753 . . . . 1.0 110.961 -175.446 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 22.2 m -65.32 -33.88 77.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 1.0 108.342 -177.38 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 81.2 m -98.4 148.39 23.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 1.0 108.368 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -79.3 150.44 31.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.338 1.024 . . . . 1.0 109.337 157.611 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.86 -35.62 77.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.436 1.085 . . . . 1.0 109.295 -176.675 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.14 -48.67 50.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 1.0 109.302 -172.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 64.2 p -78.64 -32.29 47.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 1.0 110.453 -178.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 70.37 18.28 6.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 1.0 108.352 -170.776 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.0 ttpt -140.46 154.75 46.74 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.453 1.096 . . . . 1.0 109.257 -160.335 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 15.4 mt -58.1 125.7 24.28 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.513 1.133 . . . . 1.0 109.279 -167.78 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.48 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.5 OUTLIER -74.42 -59.33 1.63 Allowed Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.425 1.078 . . . . 1.0 110.321 164.056 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.48 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.0 -176.77 3.04 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.488 1.783 . . . . 1.0 111.035 -155.243 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.91 63.03 2.02 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.522 1.139 . . . . 1.0 110.986 167.081 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -118.05 168.22 10.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 0.764 . . . . 1.0 109.303 -166.119 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 65.3 mt-30 -103.98 -49.89 3.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 1.0 110.347 178.878 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 10.5 p -137.79 171.2 14.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 1.0 108.326 -173.246 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.15 -42.65 0.89 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.564 1.165 . . . . 1.0 111.021 178.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 32.9 mt-10 -140.11 160.87 38.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 0.748 . . . . 1.0 110.291 -175.045 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 134.94 150.16 6.02 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 1.0 110.952 -170.356 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 62.8 mt -70.17 -25.27 63.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 0.749 . . . . 1.0 109.297 -172.921 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 25.1 t -106.93 7.61 30.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 1.0 108.323 -177.486 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.5 t -95.03 99.54 11.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 1.0 108.267 -179.665 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 57.2 mm-40 -121.35 135.97 55.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.562 1.164 . . . . 1.0 110.261 179.866 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.35 33.95 20.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.385 1.053 . . . . 1.0 110.255 -174.534 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 25.5 m 62.37 23.3 13.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 1.0 108.297 179.229 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 83.1 mttt -138.68 164.73 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 1.0 109.368 -171.901 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 7.2 m-85 -80.16 113.21 18.16 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.518 1.136 . . . . 1.0 110.996 178.201 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -63.89 163.19 12.37 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.506 1.129 . . . . 1.0 109.984 -175.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.5 ptm180 -72.99 158.74 34.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.625 1.203 . . . . 1.0 110.325 -175.473 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.13 132.16 46.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 1.0 109.258 179.401 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 103.98 -16.46 50.39 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.517 1.136 . . . . 1.0 110.965 169.654 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 14.4 ttmm -69.1 142.69 54.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 1.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 21.6 mm -71.21 119.71 18.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 1.0 109.255 -174.883 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.9 p -95.39 -29.96 14.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 1.0 108.364 179.676 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 21.9 ttm105 -139.2 138.23 36.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 1.0 110.323 -176.356 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.419 ' HA ' ' HD3' ' A' ' 48' ' ' PRO . 3.4 mp -86.43 132.56 42.56 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 1.0 109.308 172.816 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 47' ' ' ILE . 18.3 Cg_endo -74.92 174.2 13.17 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.428 1.752 . . . . 1.0 111.005 -179.114 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 33.6 ptt-85 -145.52 147.82 32.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 1.0 110.313 164.865 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 66.74 -119.0 11.33 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.538 1.149 . . . . 1.0 111.005 -174.308 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 12.1 p-10 -106.38 5.95 29.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 0.795 . . . . 1.0 109.303 -167.231 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -75.4 150.08 84.63 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.396 1.06 . . . . 1.0 110.946 -172.772 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 152.87 41.07 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.506 1.792 . . . . 1.0 111.013 170.112 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -73.03 138.23 45.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 1.0 109.263 172.717 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 42.9 t0 -86.83 143.14 27.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 1.0 109.335 177.539 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.8 mtt180 -126.91 147.64 50.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 1.0 110.266 -168.676 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.2 m -64.36 140.96 58.92 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.573 1.17 . . . . 1.0 108.278 177.119 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -73.66 -35.09 65.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.58 1.175 . . . . 1.0 110.397 167.847 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 75.87 18.85 79.36 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.459 1.099 . . . . 1.0 111.01 -164.273 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -140.6 23.49 2.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.598 0.823 . . . . 1.0 110.254 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 45.4 t -163.22 151.27 13.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 1.0 109.974 -179.689 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -82.73 -26.63 31.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 1.0 109.228 174.866 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 17.7 t70 -105.64 153.58 21.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 1.0 109.242 175.396 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.99 138.91 34.76 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 1.0 108.252 179.289 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -77.88 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.507 1.793 . . . . 1.0 110.982 174.588 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 62.6 ttm-85 -155.05 -55.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 1.0 110.296 -161.595 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . 0.42 ' CG ' ' O ' ' A' ' 67' ' ' TYR . 81.7 t80 -151.49 4.69 0.44 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 1.0 110.997 178.162 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 7.9 t-80 . . . . . 0 C--O 1.25 1.085 0 CA-C-O 116.994 -1.479 . . . . 1.0 109.634 -126.966 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 110.307 -0.257 . . . . 1.0 110.307 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.1 m -117.72 142.04 47.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.564 1.165 . . . . 1.0 108.284 176.51 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -85.9 -23.3 27.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 1.0 109.283 161.787 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 69.7 m -105.71 179.22 4.33 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.607 1.192 . . . . 1.0 108.304 -178.559 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 7.9 m -94.51 -19.78 20.23 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.451 1.094 . . . . 1.0 110.019 170.518 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 49.1 m -130.67 147.46 66.15 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 1.0 110.051 -175.475 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -25.37 12.1 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.55 1.816 . . . . 1.0 111.049 173.696 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.1 mm-40 -79.88 -11.09 59.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 1.0 110.317 -178.053 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -57.63 121.92 52.39 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 1.0 109.287 173.678 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -7.0 18.73 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.492 1.785 . . . . 1.0 111.016 -174.152 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 35.8 m -73.38 -27.04 61.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 1.0 108.277 170.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 67.5 m -115.1 146.88 40.89 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 1.0 108.264 -175.006 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -74.83 148.26 40.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 1.0 109.296 161.533 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.0 -34.59 71.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 1.0 109.281 -172.834 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.68 -45.34 53.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 1.0 109.24 -170.651 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 73.0 p -82.75 -32.2 27.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.163 . . . . 1.0 110.419 179.824 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 3.9 t 72.13 16.99 5.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 1.0 108.261 -172.035 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 45.6 mtmt -133.04 164.93 25.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 1.0 109.258 -169.698 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.0 mt -59.54 134.03 56.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 1.0 109.35 -163.823 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.441 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -78.53 -67.53 0.25 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 1.0 110.305 155.42 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.441 ' HD3' ' HB2' ' A' ' 22' ' ' ARG . 18.0 Cg_endo -75.03 -170.3 0.76 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.478 1.778 . . . . 1.0 111.007 -144.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.21 65.27 0.96 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.53 1.144 . . . . 1.0 111.014 162.437 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.95 159.47 25.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 0.742 . . . . 1.0 109.328 -171.685 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.1 mm100 -104.81 -35.87 7.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.412 1.07 . . . . 1.0 110.321 -178.586 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.5 p -145.12 172.77 12.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 1.0 108.266 179.546 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -103.94 -53.56 0.84 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.501 1.125 . . . . 1.0 110.963 169.903 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -143.11 168.49 19.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.793 . . . . 1.0 110.306 -168.593 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 130.58 151.54 7.14 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.53 1.144 . . . . 1.0 111.0 -165.921 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 33.2 mt -64.05 -28.56 69.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 0.737 . . . . 1.0 109.316 -172.422 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 34.9 t -109.65 12.19 24.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 1.0 108.229 -174.158 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.0 t -101.86 117.02 33.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 1.0 108.385 175.89 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 55.8 mt-10 -135.78 142.93 44.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.422 1.076 . . . . 1.0 110.353 173.577 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.56 32.63 20.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.582 1.176 . . . . 1.0 110.302 -177.329 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.0 m 63.4 22.79 13.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 1.0 108.266 178.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -140.11 166.95 23.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 1.0 109.313 -172.836 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -82.23 123.99 29.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.414 1.071 . . . . 1.0 110.953 178.451 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 t -64.65 165.82 9.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 1.0 110.051 -178.326 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 94.4 mtt-85 -74.84 152.18 38.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.132 . . . . 1.0 110.266 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.95 134.68 48.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 1.0 109.247 -176.524 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 100.64 -12.63 59.62 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.542 1.151 . . . . 1.0 110.942 173.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 13.0 ttpp -67.8 127.71 33.82 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.51 0.771 . . . . 1.0 109.277 174.926 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -61.64 121.61 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.0 109.369 -179.07 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.3 p -89.42 -35.82 15.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 1.0 108.349 -177.528 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -147.41 146.2 29.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.32 -168.119 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 20.8 mm -87.1 136.78 33.46 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.398 1.061 . . . . 1.0 109.305 -174.55 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 141.76 26.94 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.539 1.81 . . . . 1.0 110.979 174.146 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 45.6 ttt180 -71.33 81.41 0.75 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 1.0 110.249 168.596 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.96 -87.06 0.38 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.467 1.104 . . . . 1.0 110.936 172.444 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.7 p-10 -98.28 4.84 48.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.558 0.799 . . . . 1.0 109.263 -161.115 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -83.26 159.72 61.43 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 1.0 111.068 177.56 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 142.51 28.29 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.48 1.779 . . . . 1.0 111.004 168.475 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -69.84 141.33 53.26 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.471 1.107 . . . . 1.0 109.372 177.616 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -91.6 142.02 28.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 1.0 109.337 177.77 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -124.89 156.55 37.74 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 1.0 110.299 -164.305 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.6 m -73.64 139.33 45.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 1.0 108.314 174.616 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -80.66 -27.71 37.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 1.0 110.358 170.367 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.27 10.62 78.86 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 1.0 110.994 -170.918 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 19.6 mt-30 -125.3 7.79 7.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.441 0.73 . . . . 1.0 110.343 -178.794 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 64.8 p -155.41 143.12 19.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 1.0 109.971 -170.331 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -82.58 -32.79 28.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 1.0 109.278 -178.914 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -87.11 153.7 21.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 1.0 109.283 168.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 5.8 t -83.31 130.09 58.04 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 1.0 108.298 172.24 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -70.66 0.02 OUTLIER 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.478 1.778 . . . . 1.0 111.023 171.53 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.74 -50.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 1.0 110.292 -175.697 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 13.7 t80 -158.22 161.42 37.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 1.0 110.993 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 1.4 t60 . . . . . 0 C--O 1.25 1.08 0 CA-C-O 117.038 -1.458 . . . . 1.0 109.597 -172.961 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.4 mp0 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.34 -0.244 . . . . 1.0 110.34 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.9 m -115.13 138.74 50.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 1.0 108.261 -177.07 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.7 m-20 -73.42 -25.62 60.61 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.439 1.087 . . . . 1.0 109.335 170.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 56.4 m -109.52 169.42 8.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.582 1.176 . . . . 1.0 108.35 179.497 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 m -80.41 -27.27 38.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 1.0 110.004 172.118 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.8 m -130.65 148.97 72.2 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 1.0 110.003 -169.616 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -25.37 11.85 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.466 1.771 . . . . 1.0 111.043 169.757 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -72.75 -17.25 61.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 1.0 110.271 178.929 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 18.2 t-20 -57.41 119.83 35.38 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 1.0 109.313 175.391 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -9.79 20.99 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.585 1.834 . . . . 1.0 110.978 -170.681 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 36.0 m -74.13 -28.05 61.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 1.0 108.373 173.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 10.0 m -106.19 143.23 34.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.083 . . . . 1.0 108.32 -174.021 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 43.1 t0 -63.31 134.44 55.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 1.0 109.259 159.344 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.86 -34.62 78.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 1.0 109.273 -175.908 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.86 -58.88 3.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 1.0 109.328 -173.828 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 14.1 p -87.59 -13.31 43.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 1.0 110.365 -171.47 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 70.59 25.24 4.23 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 1.0 108.298 169.877 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -137.48 159.48 41.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.144 . . . . 1.0 109.248 -169.729 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.9 mt -62.1 127.92 33.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 1.0 109.266 -170.523 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.458 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -75.23 -61.72 0.94 Allowed Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.567 1.167 . . . . 1.0 110.344 163.511 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.458 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.98 -175.24 2.26 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.457 1.767 . . . . 1.0 111.031 -152.313 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.79 63.72 1.2 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.501 1.126 . . . . 1.0 111.0 165.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.31 164.36 16.42 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 0.775 . . . . 1.0 109.295 -168.138 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 34.4 mt-30 -105.68 -43.03 5.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 1.0 110.306 179.547 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 19.8 p -141.18 175.62 9.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 1.0 108.288 -175.121 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -120.75 -50.21 0.27 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.536 1.148 . . . . 1.0 111.035 170.808 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -119.29 166.73 12.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.413 0.714 . . . . 1.0 110.353 -169.452 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 113.93 146.86 9.51 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.526 1.141 . . . . 1.0 110.981 -172.516 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 27.7 mt -67.66 -26.89 66.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.433 0.725 . . . . 1.0 109.337 -171.461 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 35.7 t -100.26 7.11 44.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 1.0 108.324 -174.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.2 t -95.76 109.46 21.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 1.0 108.292 175.565 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.2 mt-10 -127.66 135.65 50.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 1.0 110.366 177.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 28.1 tp60 58.85 34.64 23.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.108 . . . . 1.0 110.364 -175.642 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 16.9 m 63.94 23.39 13.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.397 1.061 . . . . 1.0 108.215 176.894 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -139.76 166.63 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 1.0 109.289 -176.07 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.1 m-85 -79.2 118.85 21.53 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.471 1.107 . . . . 1.0 110.992 177.725 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 t -62.21 163.87 7.7 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.589 1.181 . . . . 1.0 110.017 -178.333 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 53.4 ptt85 -67.61 156.29 37.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 1.0 110.29 -178.743 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -66.56 136.59 55.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 1.0 109.269 175.326 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 102.73 -10.8 56.1 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.531 1.145 . . . . 1.0 110.979 169.406 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 10.1 tppt? -71.36 116.84 12.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 0.764 . . . . 1.0 109.29 177.546 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -58.98 117.42 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 1.0 109.344 178.607 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.0 p -106.76 -13.24 15.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 1.0 108.305 -171.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 28.5 ttm105 -149.24 142.02 24.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 1.0 110.307 176.437 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 12.0 mm -88.26 137.59 30.9 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 1.0 109.33 175.608 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 167.89 26.05 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.437 1.756 . . . . 1.0 110.962 171.363 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 30.9 ptt180 -147.42 30.01 0.93 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 1.0 110.263 -176.239 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -173.52 -131.56 1.41 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 1.0 110.951 -177.628 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -99.27 10.4 41.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 0.735 . . . . 1.0 109.305 -178.704 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 24.8 mmt -83.04 155.5 67.4 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 1.0 111.024 179.627 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 162.38 37.11 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.516 1.798 . . . . 1.0 111.029 177.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -69.21 125.83 27.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.457 1.098 . . . . 1.0 109.335 171.536 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -76.58 124.76 28.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.142 . . . . 1.0 109.304 178.431 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 81.1 mtt180 -110.2 156.59 20.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.464 1.103 . . . . 1.0 110.278 -173.051 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.2 m -65.21 133.2 51.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 1.0 108.3 167.655 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 3.0 p -77.7 -33.86 52.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.395 1.059 . . . . 1.0 110.43 171.236 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 95.19 -26.55 18.71 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.496 1.122 . . . . 1.0 111.035 -169.55 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -101.65 15.99 27.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 0.774 . . . . 1.0 110.319 -179.111 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 9.3 m -139.12 137.36 36.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.0 110.042 -175.153 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -80.94 -28.06 35.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.551 1.157 . . . . 1.0 109.29 170.725 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 23.1 t70 -95.73 156.78 16.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 109.279 178.561 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 8.3 t -78.6 114.36 42.71 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 1.0 108.319 167.416 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.94 -80.24 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.52 1.8 . . . . 1.0 110.955 -175.52 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -161.68 -55.86 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 1.0 110.332 -161.501 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 62.4 t80 -166.4 158.3 13.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 111.034 174.686 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 13.6 t-80 . . . . . 0 C--O 1.25 1.119 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.569 174.445 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.6 tp10 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.35 -0.241 . . . . 1.0 110.35 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 80.7 m -124.31 139.39 53.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.133 . . . . 1.0 108.299 -172.477 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.5 m-20 -83.94 -23.69 31.01 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.507 1.129 . . . . 1.0 109.287 162.563 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 67.2 m -103.05 176.4 5.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 108.298 -178.786 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 19.5 m -89.55 -17.52 28.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.168 . . . . 1.0 110.027 172.653 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 62.9 m -140.9 149.4 56.05 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 1.0 110.029 -170.533 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -24.64 12.7 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.453 1.765 . . . . 1.0 111.007 171.766 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 42.3 mm-40 -79.61 -11.41 59.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 1.0 110.272 -179.769 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -57.65 123.54 63.27 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 1.0 109.257 173.902 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 -13.83 21.29 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.529 1.805 . . . . 1.0 111.01 -170.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.8 m -74.37 -25.58 59.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 1.0 108.284 176.099 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 52.8 m -106.72 153.86 21.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.0 108.264 -179.235 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -82.36 148.0 28.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 1.0 109.325 160.022 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.22 -33.27 73.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.46 1.1 . . . . 1.0 109.277 -172.01 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.76 -49.01 33.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 1.0 109.361 -171.757 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 75.9 p -82.12 -33.13 29.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 1.0 110.422 -177.26 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.8 t 70.3 23.32 5.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 1.0 108.371 -170.687 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.09 154.42 47.48 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.522 1.139 . . . . 1.0 109.324 -169.149 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.4 mt -58.38 132.79 54.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.165 . . . . 1.0 109.292 -169.257 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.487 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 14.5 mtm180 -83.0 -58.62 0.41 Allowed Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.125 . . . . 1.0 110.338 170.397 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.487 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.2 Cg_endo -75.04 -175.84 2.58 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.509 1.794 . . . . 1.0 110.974 -162.349 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.6 62.69 1.91 Allowed Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.599 1.187 . . . . 1.0 110.998 167.068 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -115.59 164.83 13.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 0.744 . . . . 1.0 109.321 -165.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.5 mm100 -107.85 -41.15 5.06 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.486 1.116 . . . . 1.0 110.306 -176.124 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 8.8 p -141.29 171.96 13.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 1.0 108.269 179.866 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -112.27 -44.46 0.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.508 1.13 . . . . 1.0 110.977 170.827 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -127.53 166.47 17.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 0.747 . . . . 1.0 110.335 -171.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 124.87 147.98 7.23 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.497 1.123 . . . . 1.0 111.033 -173.33 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 21.3 mt -62.34 -32.3 73.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.597 0.822 . . . . 1.0 109.369 -174.086 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 45.0 t -103.81 7.91 37.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 1.0 108.288 -173.087 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 20.7 t -92.09 105.37 17.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.613 1.196 . . . . 1.0 108.304 177.345 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 26.3 mm-40 -130.38 141.57 50.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.159 . . . . 1.0 110.291 176.421 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 58.22 30.1 18.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.0 110.309 -171.282 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 11.1 m 64.38 23.99 13.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 1.0 108.304 178.755 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 87.4 mttt -138.19 163.85 30.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.089 . . . . 1.0 109.28 -171.66 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 4.9 m-85 -81.84 107.03 14.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 1.0 111.002 179.648 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -66.19 161.21 22.53 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.541 1.15 . . . . 1.0 109.935 -169.487 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 17.6 ptp180 -77.84 152.5 33.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.138 . . . . 1.0 110.292 -168.139 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -66.02 131.72 46.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 109.307 -172.28 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 106.93 -23.86 26.6 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.536 1.148 . . . . 1.0 110.929 175.762 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 5.8 tppt? -68.24 136.1 53.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.515 0.774 . . . . 1.0 109.243 179.89 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.1 mm -62.85 121.89 12.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 1.0 109.324 -173.282 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.8 p -94.48 -31.73 13.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 1.0 108.3 -178.356 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -149.66 145.75 26.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 1.0 110.267 -173.291 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 18.6 mm -87.27 136.62 33.33 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 1.0 109.248 178.445 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 150.43 37.99 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.51 1.795 . . . . 1.0 111.032 171.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 9.0 ptm180 -146.54 27.42 1.11 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.552 1.158 . . . . 1.0 110.341 -175.539 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -163.61 -123.47 0.66 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.546 1.154 . . . . 1.0 110.949 -177.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -109.6 8.71 25.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.446 0.733 . . . . 1.0 109.289 -174.183 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 14.0 ptt? -104.61 155.97 36.62 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 1.0 111.033 -173.093 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 164.19 33.87 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.538 1.81 . . . . 1.0 111.025 -172.473 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -64.62 123.93 20.56 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 1.1 . . . . 1.0 109.294 172.433 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -83.52 141.11 31.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 1.0 109.265 -176.906 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.6 mtt180 -129.74 147.23 51.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 1.0 110.323 -162.391 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.7 m -64.45 153.16 39.64 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.496 1.122 . . . . 1.0 108.332 178.186 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 5.5 m -105.09 -21.66 13.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 1.0 110.408 -160.521 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 70.08 56.1 8.41 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.513 1.133 . . . . 1.0 110.933 -164.234 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 38.1 tt0 -163.27 -53.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 0.724 . . . . 1.0 110.224 -164.412 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.0 t -137.35 153.38 50.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 1.0 109.963 -145.189 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.59 -26.79 55.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.321 175.545 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 15.1 t70 -118.17 158.75 24.52 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.476 1.11 . . . . 1.0 109.255 -178.747 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.34 142.92 38.33 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.424 1.077 . . . . 1.0 108.286 -175.558 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -69.94 0.02 OUTLIER 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.458 1.767 . . . . 1.0 111.035 163.795 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 6.6 tpt85 -169.75 -52.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 1.0 110.35 -166.907 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 50.0 t80 -160.38 167.69 26.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.158 . . . . 1.0 111.001 179.466 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 57.5 t60 . . . . . 0 C--O 1.25 1.102 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.632 174.857 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 20.3 mt-10 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.357 -0.238 . . . . 1.0 110.357 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 77.2 m -134.11 134.65 42.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 1.0 108.351 176.593 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -82.69 -17.65 43.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 1.0 109.324 170.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 73.9 m -111.86 173.54 6.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 1.0 108.293 177.809 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 66.8 m -95.3 -10.25 30.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 1.0 110.074 172.798 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.0 m -141.02 146.22 42.59 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 1.0 109.988 -173.097 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -25.63 11.69 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.446 1.761 . . . . 1.0 110.971 172.45 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 17.1 tp10 -71.7 -22.85 61.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.415 1.072 . . . . 1.0 110.281 179.532 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 30.3 t-20 -55.62 116.44 11.98 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 1.0 109.296 178.888 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 -4.48 15.45 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.502 1.79 . . . . 1.0 110.988 -174.26 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 44.4 m -70.96 -30.38 66.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 1.0 108.275 169.636 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.1 m -110.3 148.57 31.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 1.079 . . . . 1.0 108.318 -178.205 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -75.68 144.32 41.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 1.0 109.284 158.649 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.22 -34.0 72.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 1.0 109.292 -171.296 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.7 -46.1 48.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 1.0 109.296 -169.541 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 55.2 p -88.68 -22.29 23.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 1.0 110.424 -177.907 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 70.06 26.19 4.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 1.0 108.34 179.58 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.3 ttmt -141.55 157.37 45.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.59 1.181 . . . . 1.0 109.282 -164.269 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 15.1 mt -60.6 131.11 49.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.422 1.076 . . . . 1.0 109.271 -165.602 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.436 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -77.42 -67.35 0.28 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 1.0 110.3 159.429 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.436 ' HD3' ' HB2' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.96 -170.04 0.72 Allowed 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.468 1.773 . . . . 1.0 111.026 -145.259 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.89 65.22 0.88 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.483 1.114 . . . . 1.0 110.988 162.776 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -117.98 163.06 17.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 0.786 . . . . 1.0 109.325 -170.46 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -102.2 -46.87 4.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 110.321 172.142 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.1 p -137.87 168.09 20.41 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.471 1.107 . . . . 1.0 108.342 -170.83 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.51 -41.48 1.88 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.387 1.054 . . . . 1.0 111.016 178.498 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -141.41 164.59 29.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.567 0.804 . . . . 1.0 110.287 -172.614 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.26 152.64 7.32 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.497 1.123 . . . . 1.0 110.964 -173.518 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 90.9 mt -72.51 -25.84 61.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 0.788 . . . . 1.0 109.313 -174.151 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 45.6 t -103.37 5.23 37.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 108.294 -178.653 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.3 t -94.69 94.77 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 1.0 108.251 -179.552 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 63.3 mm-40 -115.97 135.04 54.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 1.0 110.253 -179.382 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 27.6 tp60 57.81 35.42 25.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 1.0 110.252 -173.254 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 14.7 m 65.14 22.43 12.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 1.0 108.266 175.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 24.7 mtmm -142.68 163.46 32.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.477 1.111 . . . . 1.0 109.323 -172.045 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -77.18 115.39 16.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 1.0 111.0 -179.525 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.3 t -65.33 160.4 21.85 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.468 1.105 . . . . 1.0 110.026 -175.403 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 14.9 ptm180 -69.46 147.31 51.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 1.0 110.35 -171.384 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.07 127.57 33.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 1.0 109.233 -173.587 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.01 -19.94 20.15 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.497 1.123 . . . . 1.0 111.029 176.285 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 24.5 ttmt -71.02 131.5 43.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 0.738 . . . . 1.0 109.281 -178.089 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.6 mp -68.32 121.16 17.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 1.0 109.287 -172.925 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.6 p -108.22 -12.5 15.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 1.0 108.245 -173.064 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.0 ttm105 -147.3 136.74 22.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 1.0 110.305 173.108 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.1 mp -84.96 134.2 41.78 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 1.0 109.321 179.232 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 155.17 42.91 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.497 1.788 . . . . 1.0 111.002 178.58 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 34.1 ptt-85 -136.08 163.69 29.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 1.0 110.302 163.631 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 73.41 -101.7 1.19 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.46 1.1 . . . . 1.0 111.026 -178.379 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 41.4 t0 -140.21 28.66 2.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 0.786 . . . . 1.0 109.246 171.23 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 88.0 mtp -68.19 153.35 95.6 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 1.0 111.024 177.569 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.73 34.19 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.487 1.783 . . . . 1.0 110.989 166.722 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 7.8 p-10 -68.41 123.73 21.6 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 1.0 109.346 171.441 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -85.98 137.22 32.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 1.0 109.318 -179.411 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -125.39 151.83 45.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 1.0 110.252 -163.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 16.8 m -61.39 139.09 58.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.135 . . . . 1.0 108.252 172.089 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 17.4 p -90.49 -22.13 21.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.576 1.173 . . . . 1.0 110.438 173.423 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 77.69 11.31 85.57 Favored Glycine 0 CA--C 1.532 1.094 0 O-C-N 124.457 1.098 . . . . 1.0 110.954 -168.854 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.6 mm-40 -133.77 18.23 3.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 0.805 . . . . 1.0 110.394 -179.104 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 48.3 t -154.98 140.78 18.14 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.533 1.146 . . . . 1.0 109.985 -178.718 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -79.94 -21.57 43.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 1.0 109.325 175.811 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -110.36 157.68 19.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 1.0 109.315 -178.763 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.2 t -77.36 117.88 68.31 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 1.0 108.328 -179.599 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -74.43 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.411 1.743 . . . . 1.0 111.012 -179.637 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 45.8 ttp85 -170.65 -49.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 1.0 110.3 -170.413 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 32.8 t80 -160.54 170.31 21.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 1.0 110.988 175.37 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 67.8 t60 . . . . . 0 C--O 1.249 1.074 0 CA-C-O 116.963 -1.494 . . . . 1.0 109.594 177.799 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.4 tm-20 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.248 -0.278 . . . . 1.0 110.248 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 78.3 m -105.68 135.76 46.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 1.0 108.345 -176.298 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 91.4 m-20 -69.61 -30.21 67.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 1.0 109.293 167.397 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 72.3 m -105.23 174.25 5.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 1.0 108.276 -176.899 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 21.0 m -91.9 -17.77 24.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 1.0 110.028 176.312 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 56.1 m -143.21 148.44 44.67 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 1.0 109.982 -167.095 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -23.17 13.96 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.468 1.773 . . . . 1.0 111.005 169.92 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.3 mp0 -68.95 -24.33 64.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 1.0 110.259 176.42 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.5 t-20 -59.17 113.85 7.85 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 1.0 109.313 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -9.68 20.95 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.502 1.79 . . . . 1.0 110.991 -172.165 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 78.9 m -75.9 -16.8 59.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 1.0 108.24 174.318 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 37.6 m -116.43 156.38 26.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 1.0 108.367 175.693 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.5 t70 -83.81 146.25 28.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 1.0 109.251 162.483 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.87 -33.87 72.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 1.0 109.332 -174.427 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.47 -50.19 34.02 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.503 1.127 . . . . 1.0 109.265 -171.768 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 59.9 p -87.69 -23.06 24.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.503 1.127 . . . . 1.0 110.396 -175.136 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 68.43 28.95 5.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 1.0 108.347 179.763 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.4 ttmm -141.59 156.12 45.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.152 . . . . 1.0 109.346 -166.231 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 62.0 mt -56.83 128.29 35.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 1.0 109.319 -163.754 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.552 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.1 ttp180 -74.65 -60.92 1.21 Allowed Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 1.0 110.277 178.568 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.552 ' HD3' ' CB ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.05 -171.73 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.512 1.796 . . . . 1.0 110.967 -170.281 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.55 64.25 2.94 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.477 1.111 . . . . 1.0 111.056 161.48 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -100.44 167.48 10.35 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 0.724 . . . . 1.0 109.24 -168.506 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 74.2 mt-30 -100.31 -43.92 6.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 1.0 110.273 169.917 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 18.1 p -145.73 166.6 25.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 1.0 108.294 -170.786 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -123.06 -6.52 7.59 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.542 1.151 . . . . 1.0 110.941 171.393 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -143.41 154.58 43.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.463 0.743 . . . . 1.0 110.36 -162.34 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 108.0 150.09 15.2 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.422 1.076 . . . . 1.0 111.065 -178.848 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -60.47 -35.34 75.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 1.0 109.321 -175.254 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 22.5 m -99.46 17.22 20.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.485 1.116 . . . . 1.0 108.314 -169.028 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 19.4 t -97.81 103.74 15.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 1.0 108.307 175.081 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -124.12 137.64 54.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 1.0 110.388 178.802 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 25.7 tt0 59.05 31.57 21.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 1.0 110.351 -172.8 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.2 m 63.23 25.07 14.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 1.0 108.318 178.27 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 54.3 mtmt -140.57 166.35 24.98 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.456 1.097 . . . . 1.0 109.275 -176.706 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -72.2 124.54 25.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 1.0 111.026 178.919 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' SER . . . . . 0.411 ' OG ' ' N ' ' A' ' 40' ' ' ARG . 18.3 t -72.44 -179.89 3.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 1.0 109.965 -168.643 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . 0.411 ' N ' ' OG ' ' A' ' 39' ' ' SER . 63.0 ttp85 -85.33 140.58 30.68 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.521 1.138 . . . . 1.0 110.278 -168.656 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -59.07 113.64 2.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 1.0 109.298 178.838 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 107.23 -6.39 36.6 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.546 1.154 . . . . 1.0 110.964 175.067 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 2.7 tppt? -67.32 137.37 56.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 0.79 . . . . 1.0 109.324 176.717 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.6 mm -69.15 121.56 18.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 1.0 109.3 -179.13 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 17.2 p -91.84 -36.82 13.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 1.0 108.244 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 32.1 ttm105 -144.87 141.0 28.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.114 . . . . 1.0 110.329 -169.207 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 22.0 mm -84.86 134.48 41.52 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 1.0 109.326 -179.652 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 172.53 16.18 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.451 1.764 . . . . 1.0 110.947 176.754 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 39.6 ptt180 -145.45 158.49 43.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 1.0 110.278 162.728 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 76.58 -105.37 2.0 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.547 1.155 . . . . 1.0 110.964 -177.12 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.4 t0 -137.86 26.9 2.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 0.749 . . . . 1.0 109.276 174.317 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -74.32 155.59 87.77 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.137 . . . . 1.0 111.041 178.215 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 147.25 34.01 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.444 1.76 . . . . 1.0 111.01 174.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -70.68 129.72 39.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 1.0 109.264 172.218 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 42.1 m-20 -86.21 141.95 28.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 1.0 109.292 -176.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.5 mtt180 -126.61 155.32 42.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 1.0 110.324 -162.585 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 70.9 m -82.12 145.31 30.21 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.584 1.177 . . . . 1.0 108.239 172.506 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 4.3 p -84.14 -25.92 29.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 1.0 110.465 173.534 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.64 16.23 80.92 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.496 1.123 . . . . 1.0 111.038 -168.063 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.0 mm-40 -129.33 14.29 6.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.42 0.717 . . . . 1.0 110.323 175.862 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 34.2 t -154.4 138.09 16.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 1.0 110.052 -176.94 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.41 -22.69 54.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 1.0 109.213 174.256 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 22.4 t70 -93.93 160.69 14.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 1.0 109.273 172.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 5.7 t -85.64 125.6 68.75 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 1.0 108.296 169.079 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -70.12 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.548 1.815 . . . . 1.0 111.009 170.901 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 49.5 ttp85 -168.82 -54.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 1.0 110.322 179.205 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 25.0 t80 -157.99 165.26 35.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 1.0 110.947 -176.812 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 60.3 t60 . . . . . 0 C--O 1.249 1.07 0 CA-C-O 116.949 -1.501 . . . . 1.0 109.579 -178.564 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.277 -0.268 . . . . 1.0 110.277 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 59.5 m -115.56 139.91 49.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 1.0 108.374 175.397 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 71.9 m-20 -81.79 -25.18 35.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 1.0 109.294 165.668 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -107.58 165.04 11.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 1.0 108.318 -177.852 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.6 m -85.94 -28.47 24.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 1.0 109.992 174.794 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.1 m -111.63 145.69 33.14 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 1.0 109.956 -173.401 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -22.4 14.92 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.555 1.818 . . . . 1.0 111.021 171.045 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -88.51 0.26 56.49 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.498 1.123 . . . . 1.0 110.273 -178.113 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 22.4 t-20 -63.48 131.82 94.96 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 1.0 109.298 179.549 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -28.62 9.05 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.462 1.769 . . . . 1.0 110.966 -173.903 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 36.0 m -69.12 -26.94 65.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.09 . . . . 1.0 108.317 -177.244 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 59.5 m -101.25 154.63 18.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.0 108.316 178.528 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -85.83 149.04 25.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 1.0 109.27 157.919 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.21 -32.52 71.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.528 1.143 . . . . 1.0 109.337 -172.569 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.95 -51.36 18.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.125 . . . . 1.0 109.267 -171.3 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 38.1 p -83.1 -23.12 33.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 1.0 110.407 -178.03 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.2 t 69.3 17.3 8.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 108.356 -179.567 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.8 mtpt -137.39 163.97 29.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 1.0 109.268 -166.109 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.2 mt -60.49 135.29 57.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 109.283 -164.578 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.464 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 14.0 mtm180 -84.16 -59.77 0.34 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 1.0 110.3 168.505 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.464 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.04 -176.93 3.14 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.463 1.77 . . . . 1.0 110.972 -160.738 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.68 63.15 1.92 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.516 1.135 . . . . 1.0 111.014 166.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -115.03 167.21 11.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.442 0.731 . . . . 1.0 109.321 -166.092 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -101.1 -50.55 3.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 1.0 110.301 178.555 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 6.4 p -137.57 171.77 13.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 1.0 108.323 -174.194 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -112.09 -41.17 1.1 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.497 1.123 . . . . 1.0 110.993 173.185 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -139.97 161.96 36.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 0.77 . . . . 1.0 110.357 -171.438 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 134.13 152.92 6.82 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.498 1.123 . . . . 1.0 111.015 -176.175 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -64.51 -31.06 72.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 0.775 . . . . 1.0 109.275 -176.504 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 34.0 t -103.43 12.27 35.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.16 . . . . 1.0 108.344 -173.747 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.3 t -106.45 123.29 47.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 1.0 108.317 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.1 150.06 38.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.516 1.135 . . . . 1.0 110.322 169.592 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 24.8 tp60 58.28 28.29 16.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 1.0 110.253 -176.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 10.3 m 63.92 24.77 13.77 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.48 1.113 . . . . 1.0 108.287 -179.529 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 56.4 mtmt -137.57 168.81 18.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 1.0 109.309 -175.935 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -83.25 138.02 33.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.181 . . . . 1.0 111.033 178.283 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' SER . . . . . 0.414 ' OG ' ' N ' ' A' ' 40' ' ' ARG . 20.9 t -83.22 -179.46 7.41 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.494 1.121 . . . . 1.0 110.019 179.584 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . 0.414 ' N ' ' OG ' ' A' ' 39' ' ' SER . 2.9 tmt_? -96.12 140.83 30.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 110.279 -161.085 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.46 114.97 1.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 1.0 109.323 -178.446 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 122.96 -25.3 6.46 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.514 1.134 . . . . 1.0 110.954 176.11 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.53 120.01 11.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 0.722 . . . . 1.0 109.336 -174.517 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.4 mp -57.56 120.23 3.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 1.0 109.383 -178.857 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 4.8 p -106.62 -16.23 14.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 1.0 108.275 -173.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 17.0 ttm180 -142.79 143.84 32.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.484 1.115 . . . . 1.0 110.318 178.603 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 17.5 mm -89.94 135.22 30.53 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 1.0 109.27 177.466 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 156.32 42.71 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.568 1.825 . . . . 1.0 110.967 172.29 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 8.9 ptm180 -146.43 28.79 1.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.069 . . . . 1.0 110.295 -175.671 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -170.94 -130.09 1.19 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.53 1.144 . . . . 1.0 111.014 -179.275 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 5.0 t70 -102.56 13.53 34.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 1.0 109.321 -179.754 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 12.2 ptm -91.27 156.28 43.81 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 1.0 111.029 -178.29 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 152.29 40.48 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.52 1.8 . . . . 1.0 110.991 -179.127 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -61.53 121.36 12.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.575 1.172 . . . . 1.0 109.313 168.024 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 29.2 t0 -77.79 136.3 38.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 1.0 109.26 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -118.24 157.69 26.54 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.473 1.108 . . . . 1.0 110.303 -168.824 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 13.7 m -65.04 138.59 58.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 1.0 108.281 168.711 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 6.6 p -80.83 -28.99 35.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.586 1.179 . . . . 1.0 110.319 173.197 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 83.81 6.81 86.6 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.509 1.131 . . . . 1.0 111.047 -168.086 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -134.76 21.38 3.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 0.796 . . . . 1.0 110.326 178.191 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 3.3 m -149.7 142.28 24.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 1.0 110.019 -173.796 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -89.46 -23.06 22.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.481 1.113 . . . . 1.0 109.336 171.291 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -92.46 160.55 15.02 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.566 1.166 . . . . 1.0 109.366 176.841 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.8 t -84.15 114.93 57.61 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 1.0 108.321 165.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -83.09 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.419 1.747 . . . . 1.0 110.979 -176.058 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 63.2 ttm-85 -155.47 -53.96 0.09 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.562 1.164 . . . . 1.0 110.305 -169.73 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 53.3 t80 -165.35 157.53 15.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.598 1.186 . . . . 1.0 110.959 172.897 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 15.8 t-80 . . . . . 0 C--O 1.25 1.082 0 CA-C-O 116.963 -1.494 . . . . 1.0 109.617 173.572 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.291 -0.263 . . . . 1.0 110.291 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 84.0 m -141.19 138.6 33.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.57 1.169 . . . . 1.0 108.282 -179.725 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.7 m-20 -82.24 -18.39 42.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 1.0 109.275 177.199 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 22.8 m -124.3 148.14 47.64 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.518 1.136 . . . . 1.0 108.275 174.143 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 28.0 m -78.93 -29.41 44.13 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 1.0 109.96 176.312 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.4 m -109.19 143.29 27.38 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 1.0 110.017 -175.404 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.89 -22.59 14.92 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 1.0 110.998 171.231 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -76.89 -15.3 59.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 1.0 110.314 179.777 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 30.2 t-20 -61.54 116.06 18.33 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 1.0 109.3 176.827 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.04 -12.71 21.44 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.444 1.76 . . . . 1.0 110.984 -167.61 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.6 m -72.87 -25.81 61.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 1.0 108.243 177.436 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.2 m -108.8 154.16 22.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.0 108.288 -179.569 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -90.41 147.04 23.69 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.44 1.088 . . . . 1.0 109.372 160.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.23 -32.67 72.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 1.0 109.291 -174.732 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.35 -42.75 68.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 1.086 . . . . 1.0 109.257 -173.616 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 81.1 p -87.34 -28.72 22.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.433 1.083 . . . . 1.0 110.38 -175.659 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER 69.95 23.37 5.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.167 . . . . 1.0 108.268 -176.156 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.23 156.93 43.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 1.0 109.296 -161.805 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 19.0 mt -59.56 133.1 55.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 1.0 109.224 -171.187 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.474 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 13.2 mtm180 -82.91 -58.87 0.41 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 1.0 110.346 172.327 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.474 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.04 -175.01 2.15 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.526 1.803 . . . . 1.0 111.043 -162.438 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.41 62.73 1.83 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.48 1.113 . . . . 1.0 111.025 166.742 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -113.58 166.49 11.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.415 0.715 . . . . 1.0 109.287 -165.662 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 64.3 mt-30 -105.35 -49.59 3.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 1.0 110.28 178.636 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 6.3 p -135.28 166.56 22.84 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.612 1.195 . . . . 1.0 108.284 -174.71 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -111.63 -18.95 7.66 Favored Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.469 1.105 . . . . 1.0 111.038 172.756 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 39.9 mt-10 -146.19 154.58 41.92 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.564 0.802 . . . . 1.0 110.303 -167.178 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.11 153.26 7.53 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.512 1.132 . . . . 1.0 110.999 179.887 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -64.85 -34.94 79.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 0.757 . . . . 1.0 109.345 -177.604 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.2 t -100.92 8.7 42.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.429 1.081 . . . . 1.0 108.329 -173.451 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 29.3 t -92.26 97.02 10.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 1.0 108.299 179.775 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 7.5 mp0 -115.73 137.98 51.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.509 1.13 . . . . 1.0 110.293 177.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 55.51 33.27 20.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 1.0 110.296 -175.375 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 12.5 m 66.96 22.54 10.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.565 1.165 . . . . 1.0 108.228 175.463 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 42.5 mtpt -141.18 164.62 29.75 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.441 1.088 . . . . 1.0 109.337 -174.377 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -82.18 108.12 15.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 1.0 111.047 -177.688 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -59.85 159.8 8.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.455 1.097 . . . . 1.0 110.006 -175.636 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 -75.94 149.09 37.75 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.524 1.14 . . . . 1.0 110.309 -175.531 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -64.92 129.52 40.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 1.0 109.271 -177.545 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 117.53 -27.9 7.39 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.432 1.082 . . . . 1.0 110.959 179.453 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 4.5 ttpt -71.29 137.94 48.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 0.781 . . . . 1.0 109.341 179.73 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 17.7 mm -71.88 119.68 18.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 1.0 109.28 -171.197 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 25.3 p -93.14 -28.22 16.44 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.435 1.084 . . . . 1.0 108.29 -179.459 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 31.1 ttm105 -147.27 140.4 25.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.4 1.062 . . . . 1.0 110.341 -173.71 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 21.8 mm -82.85 135.66 45.28 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.578 1.173 . . . . 1.0 109.329 -179.736 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 152.92 41.44 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.538 1.809 . . . . 1.0 111.068 175.848 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.34 160.05 41.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 1.0 110.248 163.076 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 85.29 -109.09 3.27 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.531 1.145 . . . . 1.0 111.05 -174.644 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 41.4 t0 -144.15 28.46 1.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 1.0 109.276 168.637 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 6.3 ptt? -93.19 156.31 40.29 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 1.0 110.976 178.842 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 154.48 42.61 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.501 1.79 . . . . 1.0 111.013 -168.231 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -63.33 128.87 37.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.608 1.193 . . . . 1.0 109.314 169.759 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -84.06 130.47 34.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 1.138 . . . . 1.0 109.283 178.325 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.4 mtt180 -118.64 150.35 39.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 1.0 110.296 -166.732 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.53 157.24 17.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 1.0 108.299 -179.928 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 7.2 m -105.16 -11.01 16.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 1.0 110.422 -168.895 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 54.97 56.24 23.98 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.55 1.156 . . . . 1.0 110.987 -171.861 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -174.51 -46.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 0.732 . . . . 1.0 110.283 -158.847 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 35.4 p -134.39 143.78 47.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 1.0 110.048 -158.633 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -74.68 -37.68 62.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 1.0 109.337 179.404 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -91.14 152.68 20.49 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.496 1.123 . . . . 1.0 109.284 172.344 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -88.7 141.15 29.84 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 1.0 108.288 176.831 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -76.96 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.46 1.769 . . . . 1.0 111.014 176.15 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 62.5 ttm-85 -168.91 -47.21 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 1.0 110.384 -162.484 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 87.9 t80 -162.11 145.4 11.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 1.0 110.992 164.294 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 48.9 t60 . . . . . 0 C--O 1.251 1.138 0 CA-C-O 116.995 -1.479 . . . . 1.0 109.625 -179.848 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.9 pt-20 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.221 -0.288 . . . . 1.0 110.221 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.9 m -131.18 136.29 48.16 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.439 1.087 . . . . 1.0 108.329 177.336 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 67.7 m-20 -81.08 -18.21 47.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 1.0 109.325 174.263 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 37.9 m -115.19 166.2 12.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 108.33 176.477 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 17.4 m -81.51 -21.24 38.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 1.0 109.974 176.061 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.4 m -133.34 147.96 67.02 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 109.976 -174.909 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -23.61 13.66 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.532 1.806 . . . . 1.0 111.045 171.66 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 33.2 mm-40 -76.27 -13.43 60.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 1.0 110.343 -179.663 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 14.2 t-20 -60.09 121.18 57.13 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 1.0 109.299 174.539 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -8.52 20.18 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.461 1.769 . . . . 1.0 111.013 -174.283 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 76.4 m -76.26 -19.67 58.1 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 1.0 108.326 174.113 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 9.1 m -114.43 148.62 37.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 1.0 108.228 -177.695 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -70.44 139.86 51.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.416 1.072 . . . . 1.0 109.282 159.739 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.11 -34.91 73.71 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 1.0 109.294 -169.574 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -80.84 -51.54 8.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 1.0 109.245 -169.669 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 6.2 p -86.13 -15.35 41.37 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.524 1.14 . . . . 1.0 110.414 -175.728 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 72.09 24.1 3.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 1.0 108.276 167.532 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.9 ttmt -138.41 158.71 43.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.614 1.196 . . . . 1.0 109.22 -166.578 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 74.0 mt -56.67 128.63 37.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.581 1.176 . . . . 1.0 109.308 -161.063 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.558 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.5 mtp180 -72.83 -61.42 1.6 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.417 1.073 . . . . 1.0 110.342 177.286 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.558 ' HD3' ' CB ' ' A' ' 22' ' ' ARG . 18.2 Cg_endo -75.03 -168.42 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.465 1.771 . . . . 1.0 110.975 -169.835 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.46 65.24 3.42 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.493 1.12 . . . . 1.0 110.965 158.405 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -98.72 167.88 10.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.457 0.74 . . . . 1.0 109.326 -172.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.9 mt-30 -101.52 -44.24 5.66 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 1.0 110.379 172.229 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 11.3 p -144.2 168.29 20.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 1.0 108.305 -172.835 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -107.27 -46.51 1.07 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.493 1.121 . . . . 1.0 111.016 172.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 54.6 mm-40 -125.92 159.72 31.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 1.0 110.327 -167.527 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 128.08 149.75 7.13 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.537 1.148 . . . . 1.0 110.997 -176.261 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 62.7 mt -73.69 -20.19 60.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 0.77 . . . . 1.0 109.286 -174.602 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 16.7 t -105.56 4.65 30.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 1.0 108.324 -179.704 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.1 t -94.68 95.81 8.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 1.0 108.304 178.602 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 49.2 mm-40 -115.11 133.67 55.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 1.0 110.292 -178.296 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 25.8 tp60 58.39 35.73 24.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 1.0 110.213 -175.301 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 8.7 m 65.5 21.93 11.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 108.254 175.65 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 47.4 mtpt -141.68 165.26 27.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 109.293 -174.351 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 9.3 m-85 -76.79 119.37 20.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 1.0 111.035 178.668 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.3 t -64.32 163.59 12.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.541 1.151 . . . . 1.0 110.007 178.694 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -74.9 155.59 37.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 1.0 110.32 -176.065 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -64.43 136.32 56.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 1.0 109.369 178.771 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 94.98 -7.53 69.96 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.533 1.146 . . . . 1.0 111.064 170.381 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 37.2 ttmt -74.69 127.38 32.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 1.0 109.316 175.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -66.13 122.05 16.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.577 1.173 . . . . 1.0 109.27 -174.691 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.5 p -90.51 -34.93 15.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 1.0 108.341 -177.401 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.3 ttm105 -139.58 139.7 36.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 1.0 110.31 -170.333 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.5 mp -82.51 135.26 46.76 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.405 1.065 . . . . 1.0 109.326 -178.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 137.25 21.35 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.536 1.809 . . . . 1.0 111.012 174.718 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 54.7 ttm-85 -74.46 87.28 2.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.595 1.185 . . . . 1.0 110.324 170.271 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 72.11 -85.98 0.48 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.539 1.149 . . . . 1.0 111.036 171.707 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -102.04 2.61 37.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.565 0.803 . . . . 1.0 109.247 -160.726 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 88.6 mtp -82.4 158.58 66.1 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 1.0 110.926 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 144.33 30.04 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.503 1.791 . . . . 1.0 110.916 165.774 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.2 p-10 -69.78 142.26 53.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 109.357 176.013 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -91.44 140.91 29.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 1.0 109.251 175.764 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 -122.99 154.43 38.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 1.0 110.27 -164.706 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 5.2 m -74.88 155.14 37.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 1.0 108.342 170.808 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -102.74 -15.83 16.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.452 1.095 . . . . 1.0 110.453 179.143 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.82 3.11 79.27 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.564 1.165 . . . . 1.0 110.99 -169.787 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 31.5 mt-30 -127.04 6.44 6.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 0.788 . . . . 1.0 110.319 -170.006 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -144.49 144.46 31.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 1.0 110.025 -168.734 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -90.02 -41.41 11.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 1.0 109.246 175.262 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 24.9 m-20 -91.62 144.44 25.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 1.0 109.359 168.253 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 12.7 t -73.76 130.31 83.66 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.419 1.075 . . . . 1.0 108.317 -176.344 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -81.24 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.46 1.769 . . . . 1.0 111.009 170.096 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -168.11 -63.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 1.0 110.27 177.185 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 57.4 t80 -151.79 8.79 0.51 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 1.0 111.031 -176.097 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.251 1.155 0 CA-C-O 116.979 -1.486 . . . . 1.0 109.575 -155.169 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 95.4 mt-10 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.331 -0.248 . . . . 1.0 110.331 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.3 m -125.37 134.98 51.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.094 . . . . 1.0 108.292 175.256 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 77.6 m-20 -79.15 -24.82 43.02 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 1.0 109.281 167.905 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 62.4 m -107.17 170.39 7.98 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.586 1.179 . . . . 1.0 108.226 -178.017 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 65.5 m -92.95 -10.32 36.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 1.0 110.0 174.139 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.0 m -141.56 148.47 50.31 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 1.0 109.962 -173.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.11 -26.02 11.14 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.511 1.795 . . . . 1.0 110.954 171.803 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 48.3 mt-10 -76.71 -14.78 59.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 1.0 110.305 -179.281 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 25.0 t-20 -56.55 119.94 32.66 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 1.0 109.306 174.014 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -12.45 21.5 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.482 1.78 . . . . 1.0 111.025 -170.649 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 52.9 m -73.19 -25.84 60.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 1.0 108.334 175.474 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.6 m -106.92 155.31 19.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 1.0 108.326 179.731 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 14.9 t70 -86.26 150.6 24.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.541 1.151 . . . . 1.0 109.262 159.9 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.69 -33.08 73.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.552 1.157 . . . . 1.0 109.295 -174.834 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.96 -42.66 63.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 1.0 109.32 -172.606 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 74.7 p -87.98 -30.13 20.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.483 1.114 . . . . 1.0 110.411 -175.209 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 69.07 15.57 8.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 1.0 108.338 -174.312 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.6 mtpt -137.71 162.67 33.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.534 1.146 . . . . 1.0 109.287 -168.259 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 17.9 mt -60.63 136.66 58.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 1.0 109.306 -163.648 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.461 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 15.1 mtm180 -84.71 -60.09 0.31 Allowed Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.501 1.126 . . . . 1.0 110.319 168.574 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.461 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.5 Cg_endo -74.99 -175.31 2.3 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.519 1.8 . . . . 1.0 111.031 -160.575 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.81 63.07 1.98 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.486 1.117 . . . . 1.0 110.974 166.411 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -113.18 166.04 11.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 0.788 . . . . 1.0 109.339 -166.634 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 61.6 mt-30 -101.0 -49.29 4.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 1.0 110.281 177.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.7 p -139.22 166.39 24.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 1.0 108.355 -173.088 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.16 -34.18 2.39 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.512 1.133 . . . . 1.0 110.974 173.046 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -136.55 166.33 23.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 0.773 . . . . 1.0 110.289 -174.18 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 130.19 146.94 6.08 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.437 1.085 . . . . 1.0 110.956 -178.407 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 17.8 mt -64.8 -27.18 68.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 0.793 . . . . 1.0 109.281 -178.12 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 17.3 t -107.39 18.57 21.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 1.0 108.241 -176.356 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 24.0 t -107.99 124.13 49.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 1.0 108.243 176.522 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -147.08 152.07 37.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 1.0 110.258 168.287 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 7.4 tt0 60.1 25.38 14.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 1.0 110.292 -173.163 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 10.1 m 63.89 23.59 13.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 1.0 108.286 -177.554 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 87.6 mttt -135.69 165.84 24.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 1.0 109.3 -174.252 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -79.14 129.34 34.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.15 . . . . 1.0 111.007 177.606 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 40.4 t -76.53 -173.28 2.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 1.0 109.932 -177.433 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 33.5 ptt85 -104.33 144.64 31.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.505 1.128 . . . . 1.0 110.282 -166.09 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -61.72 110.02 1.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 1.0 109.366 -176.581 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 140.62 -34.95 1.92 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.41 1.069 . . . . 1.0 111.042 -178.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.65 122.73 17.06 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.528 0.781 . . . . 1.0 109.242 -175.856 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -59.9 115.68 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 1.0 109.306 -179.736 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 11.0 p -103.14 -17.14 15.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 1.0 108.352 -175.069 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 14.3 ttm-85 -136.21 132.76 36.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 110.36 173.531 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.2 mp -81.09 133.7 53.8 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.12 . . . . 1.0 109.253 171.822 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 144.49 30.02 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.426 1.751 . . . . 1.0 110.954 174.161 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ptt85 -122.71 29.48 6.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 1.0 110.29 -163.859 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.37 -101.17 0.2 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.484 1.115 . . . . 1.0 111.036 178.792 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.6 p-10 -102.5 5.81 39.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 0.758 . . . . 1.0 109.379 -169.614 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 1.9 mpt? -87.34 154.43 54.2 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 1.0 111.016 -173.923 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 157.18 42.5 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.508 1.793 . . . . 1.0 110.984 165.173 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -71.18 129.16 38.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 1.0 109.277 172.92 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 55.3 t0 -82.07 132.94 35.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 1.0 109.331 172.755 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.5 mtt180 -113.37 152.45 29.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.103 . . . . 1.0 110.321 -174.025 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.6 m -51.74 141.33 17.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 1.0 108.315 177.413 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -81.26 -34.28 32.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 1.0 110.403 172.544 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 82.33 8.78 85.86 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.445 1.091 . . . . 1.0 111.025 -171.843 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 42.5 mt-30 -135.16 19.17 3.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 0.78 . . . . 1.0 110.231 179.702 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 89.0 p -162.73 136.73 6.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.493 1.121 . . . . 1.0 110.033 -175.02 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.09 -22.71 55.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 1.0 109.349 179.345 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -104.02 153.47 20.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 1.0 109.337 -176.641 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 3.5 t -78.48 129.14 75.48 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.569 1.168 . . . . 1.0 108.283 176.141 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -82.38 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.426 1.75 . . . . 1.0 111.06 -179.699 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 3.5 tmt_? -171.27 -52.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 1.0 110.329 -177.069 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 89.4 t80 -165.53 149.37 8.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 1.0 111.023 164.062 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 47.1 t60 . . . . . 0 C--O 1.25 1.13 0 CA-C-O 116.958 -1.496 . . . . 1.0 109.591 -179.542 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 mp0 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.261 -0.274 . . . . 1.0 110.261 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 76.6 m -116.21 126.51 53.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 1.0 108.259 -177.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 68.0 m-20 -74.39 -22.58 59.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 1.0 109.295 164.824 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 79.8 m -103.41 176.76 5.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 1.0 108.326 -179.633 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 13.4 m -88.46 -21.43 24.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 1.0 110.0 170.248 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.7 m -136.17 146.67 57.34 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.591 1.182 . . . . 1.0 110.003 -172.101 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -23.85 13.4 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.498 1.788 . . . . 1.0 110.965 168.656 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 21.8 mp0 -67.43 -22.03 65.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 1.0 110.299 175.919 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 -58.73 118.61 30.15 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 1.0 109.314 178.499 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -7.11 18.89 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.62 1.853 . . . . 1.0 111.06 -175.83 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 71.8 m -74.99 -19.61 60.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 1.0 108.29 172.65 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.1 m -114.59 149.83 35.97 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.568 1.167 . . . . 1.0 108.319 -178.096 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 20.6 t70 -68.07 142.51 55.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 1.0 109.251 161.137 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.13 -34.9 75.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 1.0 109.287 -169.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.28 -52.4 6.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 1.0 109.335 -168.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 21.1 p -87.09 -16.14 36.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 1.0 110.401 -174.918 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.9 t 72.0 21.85 3.94 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 1.0 108.275 168.212 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.6 ttmt -129.49 156.42 44.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 1.0 109.299 -168.182 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 67.2 mt -56.53 125.59 22.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.17 . . . . 1.0 109.302 -161.78 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.542 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.4 mtp180 -71.31 -60.49 2.67 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 1.0 110.307 178.503 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.542 ' HD3' ' CB ' ' A' ' 22' ' ' ARG . 18.4 Cg_endo -75.03 -170.34 0.77 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.472 1.775 . . . . 1.0 110.955 -171.366 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.22 65.36 3.34 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.479 1.112 . . . . 1.0 111.027 159.256 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -99.59 168.49 9.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 0.748 . . . . 1.0 109.368 -172.412 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 66.6 mt-30 -100.74 -46.82 5.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.112 . . . . 1.0 110.283 173.369 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 14.5 p -140.1 167.55 21.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 1.0 108.342 -173.615 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.29 -42.6 1.15 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.5 1.125 . . . . 1.0 110.996 173.907 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -129.68 166.53 19.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 0.754 . . . . 1.0 110.333 -173.276 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 124.22 151.86 8.24 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.499 1.124 . . . . 1.0 111.013 -175.013 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 27.6 mt -70.99 -28.57 64.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 0.758 . . . . 1.0 109.271 -174.703 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 27.7 m -100.11 9.17 43.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 1.0 108.274 -177.306 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 17.2 t -95.77 100.0 11.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 1.0 108.332 179.461 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.9 mp0 -119.8 132.8 55.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 1.0 110.246 179.256 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . 0.404 HE21 ' NZ ' ' A' ' 37' ' ' LYS . 8.6 tt0 58.41 35.0 24.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 1.0 110.345 -175.687 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.2 m 66.41 22.38 10.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 1.0 108.24 175.604 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.404 ' NZ ' HE21 ' A' ' 35' ' ' GLN . 36.0 mtmm -142.77 165.06 28.4 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 1.0 109.344 -173.56 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 -78.35 119.46 21.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 1.0 111.002 -178.84 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -63.04 162.28 11.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.455 1.097 . . . . 1.0 109.954 -179.442 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 19.9 ptp180 -64.96 158.15 26.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 1.0 110.287 -174.478 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.39 133.34 48.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 1.0 109.311 174.919 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 95.57 4.64 60.59 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.432 1.082 . . . . 1.0 111.0 172.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.7 114.41 17.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.762 . . . . 1.0 109.264 172.686 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -62.19 120.61 8.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.182 . . . . 1.0 109.304 -177.836 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 7.3 p -104.59 -18.18 14.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 1.0 108.327 -172.905 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 27.9 ttp-105 -143.87 145.46 32.32 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.451 1.095 . . . . 1.0 110.284 176.312 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.5 mp -89.12 135.09 31.96 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 1.0 109.255 178.604 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 139.42 24.24 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.512 1.796 . . . . 1.0 111.024 176.168 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ttt85 -90.58 91.83 8.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 1.0 110.257 165.264 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 72.63 -91.21 0.57 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.576 1.173 . . . . 1.0 111.035 170.194 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -99.83 2.39 43.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 0.752 . . . . 1.0 109.29 -149.319 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 11.8 ptp -111.8 158.54 36.34 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 1.0 110.952 179.506 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 152.89 40.94 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.611 1.848 . . . . 1.0 110.947 -177.331 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -66.17 138.75 57.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 1.0 109.247 173.88 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -88.72 135.23 33.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.159 . . . . 1.0 109.339 178.084 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -119.54 151.08 39.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 1.0 110.278 -168.405 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 99.6 m -69.97 145.81 51.58 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 1.0 108.339 163.435 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 66.5 p -98.51 -27.22 14.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 1.0 110.405 -174.593 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 87.01 -2.57 87.1 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.474 1.109 . . . . 1.0 110.985 -163.312 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -129.66 17.38 5.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 0.75 . . . . 1.0 110.304 -174.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 37.5 t -154.35 142.99 20.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.42 1.075 . . . . 1.0 110.06 -179.703 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -92.28 -19.06 22.56 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 1.0 109.266 177.467 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -108.67 143.5 37.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.162 . . . . 1.0 109.311 -178.835 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 39.0 t -63.62 104.25 0.49 Allowed Pre-proline 0 C--N 1.324 -0.536 0 O-C-N 124.496 1.122 . . . . 1.0 108.282 -176.672 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -80.09 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.509 1.794 . . . . 1.0 110.971 -167.549 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.02 -57.68 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.459 1.099 . . . . 1.0 110.329 -174.097 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 54.1 t80 -169.1 167.71 10.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 1.0 111.004 179.023 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.037 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.575 164.213 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.285 -0.265 . . . . 1.0 110.285 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 79.3 m -135.85 138.69 42.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 108.255 -175.043 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 72.6 m-20 -81.09 -25.18 37.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 1.0 109.266 165.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 60.3 m -107.12 174.81 5.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 1.0 108.267 -177.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 63.5 m -92.91 -12.52 30.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 1.0 110.055 177.279 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.6 m -144.42 145.93 30.87 Favored Pre-proline 0 C--N 1.326 -0.423 0 O-C-N 124.425 1.078 . . . . 1.0 109.961 -170.5 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -20.56 16.69 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.469 1.773 . . . . 1.0 110.994 168.59 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 4.3 mp0 -73.41 -17.25 61.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.409 1.068 . . . . 1.0 110.305 176.466 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 12.3 t-20 -60.45 123.71 74.97 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 1.0 109.326 176.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -9.79 20.93 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.552 1.817 . . . . 1.0 110.951 -170.526 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.6 m -80.37 -29.62 37.89 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 1.0 108.315 176.743 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.3 m -110.41 123.6 50.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 1.0 108.271 -173.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.0 t70 -59.58 145.76 43.23 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 1.0 109.327 167.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.64 -32.57 73.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 1.0 109.307 -172.321 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.84 -52.92 11.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 1.0 109.321 -171.812 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 47.4 p -86.61 -26.95 24.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 1.0 110.413 -172.673 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.7 t 69.51 23.06 6.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 1.0 108.325 -179.749 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.12 154.72 50.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 1.0 109.313 -167.308 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 23.7 mt -62.0 125.76 24.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 1.0 109.26 -166.198 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.552 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 7.3 mtm180 -70.23 -56.5 6.87 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 1.0 110.276 -171.585 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.552 ' HD3' ' CB ' ' A' ' 22' ' ' ARG . 18.6 Cg_endo -74.95 -173.86 1.72 Allowed 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.499 1.789 . . . . 1.0 111.047 176.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.64 62.69 1.93 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.516 1.135 . . . . 1.0 111.002 159.032 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -96.01 166.43 11.78 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.504 0.767 . . . . 1.0 109.231 -172.831 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 59.3 mt-30 -99.13 -53.25 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.566 1.166 . . . . 1.0 110.291 -176.498 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 12.0 p -136.15 168.56 19.16 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 1.0 108.264 -176.763 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -117.78 -14.97 6.48 Favored Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.476 1.11 . . . . 1.0 110.994 167.907 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 65.0 mm-40 -137.74 154.96 49.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 0.72 . . . . 1.0 110.363 -166.442 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 117.81 152.63 9.47 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.416 1.072 . . . . 1.0 110.971 -176.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -67.88 -31.1 70.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 0.755 . . . . 1.0 109.288 -173.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 43.9 t -99.7 10.18 41.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 1.0 108.296 -173.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 13.7 t -90.85 102.42 15.18 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.505 1.128 . . . . 1.0 108.281 179.306 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -129.39 137.24 50.81 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 1.0 110.327 -177.667 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 48.65 36.07 7.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 1.0 110.279 -166.706 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.7 m 65.77 22.58 11.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 1.0 108.246 173.18 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 53.0 mtmt -135.37 162.74 31.76 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.599 1.187 . . . . 1.0 109.289 -175.359 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -80.81 95.74 6.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 1.0 111.026 -179.085 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 t -59.58 158.67 9.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 1.0 109.986 -167.049 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 10.4 ptp180 -76.34 153.11 36.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 1.0 110.355 -162.906 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -63.79 124.14 20.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 1.0 109.284 -173.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 114.42 -22.3 13.66 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.535 1.147 . . . . 1.0 111.001 175.642 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 18.2 ttmm -76.4 133.94 39.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 0.738 . . . . 1.0 109.351 -177.253 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -66.76 124.81 22.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 1.0 109.308 -165.81 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.1 p -89.41 -37.79 14.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 1.0 108.326 178.244 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.3 ttm105 -140.17 141.37 36.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.118 . . . . 1.0 110.282 -168.713 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.0 mm -85.61 134.06 40.68 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 1.0 109.317 -179.504 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 166.27 29.56 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.539 1.81 . . . . 1.0 111.006 175.655 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 51.1 ptt85 -137.05 164.44 28.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.435 1.084 . . . . 1.0 110.337 164.467 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 71.98 -102.09 1.11 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.502 1.126 . . . . 1.0 111.007 -179.413 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.6 t70 -139.94 27.27 2.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 1.0 109.305 171.104 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 60.3 mtt -67.66 155.77 90.56 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 1.0 110.971 179.802 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 147.22 33.48 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.54 1.811 . . . . 1.0 110.957 169.521 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 12.9 p-10 -70.08 135.06 48.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 1.0 109.264 173.177 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 -89.66 139.59 30.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 1.0 109.307 176.494 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -124.79 156.18 38.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.426 1.079 . . . . 1.0 110.29 -160.833 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.2 m -71.59 162.21 29.8 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 1.0 108.257 -178.706 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 2.4 m -105.89 -14.47 15.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 1.0 110.397 -170.704 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 52.54 51.57 42.68 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.472 1.107 . . . . 1.0 111.022 -167.156 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 33.9 tt0 -166.33 -45.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 0.797 . . . . 1.0 110.273 -163.33 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.3 t -126.83 158.02 37.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 1.0 110.016 -170.662 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -78.17 -21.22 50.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 1.0 109.305 170.428 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -105.1 150.98 24.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 1.0 109.321 -176.284 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.9 t -90.07 130.53 42.01 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 1.0 108.334 179.453 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 -68.93 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.421 1.748 . . . . 1.0 110.972 171.762 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 5.2 ttt85 -168.66 -57.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 1.0 110.275 -170.861 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 40.8 t80 -162.3 163.5 28.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 1.0 110.988 -169.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 31.5 t-80 . . . . . 0 C--O 1.25 1.13 0 CA-C-O 116.957 -1.497 . . . . 1.0 109.591 175.413 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.3 tt0 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.339 -0.245 . . . . 1.0 110.339 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.4 m -131.46 133.75 45.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 1.0 108.287 167.301 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 84.5 m-20 -83.41 -17.42 42.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 1.0 109.269 170.76 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 82.1 m -111.82 167.79 10.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 1.0 108.313 177.258 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 7.0 m -87.73 -26.33 22.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 1.0 110.057 171.443 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.6 m -123.22 149.42 57.5 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 1.0 110.033 -174.616 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -26.83 10.53 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.537 1.809 . . . . 1.0 110.95 172.783 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 49.2 mt-10 -78.37 -12.95 60.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 1.0 110.266 -178.256 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . 0.403 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 31.8 t-20 -56.8 117.67 18.73 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 1.0 109.332 175.042 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . 0.403 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -75.06 -8.49 20.06 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.49 1.784 . . . . 1.0 111.016 -171.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 40.7 m -70.02 -29.66 66.77 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.105 . . . . 1.0 108.32 171.824 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 65.9 m -109.23 156.0 20.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 1.0 108.325 -177.362 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -82.41 145.45 29.87 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.529 1.143 . . . . 1.0 109.32 157.781 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.18 -33.52 73.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 1.0 109.279 -174.731 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.8 -46.03 63.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 1.0 109.26 -172.558 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 81.6 p -89.4 -24.45 21.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 1.0 110.375 -174.63 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.2 t 70.21 24.88 4.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 1.0 108.292 -177.645 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.12 153.85 45.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 1.0 109.275 -160.649 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.9 mt -61.83 125.17 22.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 109.278 -170.148 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.469 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 5.0 mtp85 -75.44 -60.29 1.13 Allowed Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.583 1.177 . . . . 1.0 110.281 165.928 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.469 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.0 Cg_endo -75.09 -172.17 1.19 Allowed 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.565 1.824 . . . . 1.0 110.956 -153.83 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -75.78 65.66 2.51 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.478 1.111 . . . . 1.0 111.028 162.48 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -115.8 167.56 10.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 1.0 109.313 -171.682 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 -101.56 -52.33 3.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 1.0 110.289 175.434 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 8.2 p -135.22 175.09 9.9 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.513 1.133 . . . . 1.0 108.272 -172.115 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -116.26 -48.06 0.49 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.513 1.133 . . . . 1.0 110.954 177.852 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -129.96 167.52 18.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 0.762 . . . . 1.0 110.293 -175.388 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 125.45 146.53 6.76 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.49 1.119 . . . . 1.0 111.055 -174.646 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 33.5 mt -59.98 -34.97 74.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 0.763 . . . . 1.0 109.318 -176.628 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.1 t -97.01 -0.36 47.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 1.0 108.29 -171.853 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.8 t -88.3 97.67 11.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 1.157 . . . . 1.0 108.273 178.41 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.6 mp0 -111.55 132.15 54.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 1.0 110.248 176.245 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 58.82 35.84 24.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 1.0 110.252 -179.755 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.2 m 66.07 20.07 11.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 1.0 108.281 176.93 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 64.9 mttm -136.76 163.09 31.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 1.0 109.341 -174.322 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -80.3 116.41 20.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.567 1.167 . . . . 1.0 110.997 179.054 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -65.75 161.91 19.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 1.0 109.992 -178.401 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 68.5 ttt-85 -73.86 141.38 46.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 1.0 110.271 -164.843 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.61 125.97 16.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 1.0 109.281 176.06 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 99.88 -13.59 60.6 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.43 1.081 . . . . 1.0 111.074 173.559 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 29.5 ttmt -73.99 145.97 44.2 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.474 0.749 . . . . 1.0 109.282 -179.422 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 16.3 mm -71.9 121.32 21.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 1.0 109.34 -174.613 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 28.3 p -95.34 -33.76 12.4 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 1.0 108.329 178.512 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 19.8 ttp180 -138.31 150.14 46.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.142 . . . . 1.0 110.304 -169.129 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.6 mm -92.49 132.94 30.56 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 1.0 109.316 174.446 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 136.44 20.54 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.402 1.738 . . . . 1.0 110.986 172.114 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 76.2 ttt-85 -81.76 91.36 6.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 1.0 110.318 169.35 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.34 -89.39 0.34 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.57 1.169 . . . . 1.0 111.038 176.199 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 18.2 p-10 -99.6 1.72 43.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 0.763 . . . . 1.0 109.361 -155.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 21.1 mtm -85.76 160.52 52.83 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.526 1.141 . . . . 1.0 111.0 -178.023 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 145.01 30.93 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.475 1.776 . . . . 1.0 110.99 170.063 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 6.9 p-10 -70.74 121.93 18.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 1.0 109.304 172.835 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 55.2 t0 -80.74 140.99 35.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 1.0 109.354 -176.121 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 96.6 mtt180 -127.55 147.97 50.34 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 1.0 110.305 -165.401 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 14.3 m -65.66 140.28 58.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 1.0 108.313 176.519 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -77.22 -30.89 54.86 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 1.0 110.387 167.438 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 84.07 7.28 85.56 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.546 1.154 . . . . 1.0 111.006 -171.569 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.7 mm-40 -133.0 18.42 4.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 0.738 . . . . 1.0 110.306 176.785 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.6 m -143.87 137.97 28.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 110.032 -174.563 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -81.16 -40.08 24.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 1.0 109.335 179.891 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -98.18 159.79 14.71 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.478 1.111 . . . . 1.0 109.26 167.113 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -83.48 144.08 45.54 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.51 1.131 . . . . 1.0 108.31 -177.551 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -82.03 0.0 OUTLIER 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.548 1.815 . . . . 1.0 110.969 172.69 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 2.6 tpm_? -162.51 -59.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 1.0 110.264 -168.441 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . 0.407 ' O ' ' CD2' ' A' ' 67' ' ' TYR . 74.8 t80 -158.03 10.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 1.0 110.989 168.251 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 69.1 t60 . . . . . 0 C--O 1.249 1.072 0 CA-C-O 116.992 -1.48 . . . . 1.0 109.537 -153.3 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.326 -0.25 . . . . 1.0 110.326 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 78.6 m -128.97 136.1 49.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 1.0 108.264 178.843 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 75.3 m-20 -80.6 -17.88 49.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 109.301 174.071 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -114.73 168.4 9.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.137 . . . . 1.0 108.27 174.092 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 20.8 m -94.31 -24.52 17.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 1.0 109.988 173.336 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 m -110.9 143.69 28.8 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 1.0 110.002 -175.821 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -22.76 14.63 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.427 1.751 . . . . 1.0 111.028 172.886 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 46.5 mt-10 -83.75 -7.44 59.47 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.0 110.264 -176.856 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 23.7 t-20 -63.24 122.71 77.23 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 1.0 109.341 -178.388 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.87 -14.44 21.47 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.479 1.778 . . . . 1.0 111.066 -172.047 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 38.0 m -69.14 -32.26 71.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.545 1.153 . . . . 1.0 108.317 174.592 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 33.3 m -105.23 143.15 33.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 1.0 108.3 -172.758 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 47.4 t0 -64.27 133.21 52.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 1.0 109.314 158.514 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.38 -33.73 76.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 1.0 109.303 -175.832 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.7 -59.74 2.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 1.0 109.282 -174.031 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 14.4 p -86.84 -12.58 47.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 1.0 110.424 -171.406 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.4 t 73.44 20.76 3.1 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.512 1.133 . . . . 1.0 108.357 167.652 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -134.95 159.76 40.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.566 1.166 . . . . 1.0 109.334 -167.429 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.2 mt -62.46 127.38 31.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 1.0 109.284 -172.545 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.452 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -75.89 -62.0 0.8 Allowed Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 1.0 110.31 164.15 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.452 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.92 -171.79 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.438 1.757 . . . . 1.0 111.068 -151.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.67 64.55 0.85 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.486 1.116 . . . . 1.0 110.95 164.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -123.15 155.99 35.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 0.789 . . . . 1.0 109.338 -169.136 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.9 mm100 -105.57 -33.47 8.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.588 1.18 . . . . 1.0 110.316 -177.809 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 14.1 p -146.9 173.53 12.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 1.0 108.294 -176.686 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -114.84 -50.46 0.48 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.094 . . . . 1.0 110.955 173.21 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 36.3 mt-10 -132.28 166.13 22.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 0.771 . . . . 1.0 110.285 -171.65 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 125.5 148.77 7.32 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.461 1.101 . . . . 1.0 110.976 -171.707 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -56.36 -40.43 74.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 0.761 . . . . 1.0 109.308 -176.142 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 47.9 m -100.29 16.22 25.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 1.0 108.295 -170.341 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 27.4 t -102.59 113.92 27.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 1.0 108.32 174.609 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -133.94 141.93 47.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.094 . . . . 1.0 110.274 175.089 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 37.0 mt-30 55.73 33.6 21.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 1.0 110.271 -174.229 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.6 m 64.41 21.44 12.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.583 1.177 . . . . 1.0 108.359 176.13 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 51.5 mtpt -138.12 165.25 27.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.093 . . . . 1.0 109.318 -176.193 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.3 m-85 -75.6 137.38 40.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 1.0 110.937 -179.367 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 t -71.68 162.98 28.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 1.0 110.015 -179.14 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 38.6 ptt180 -77.68 159.82 28.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 1.0 110.257 177.912 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.73 131.81 46.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 1.0 109.274 -178.594 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 99.85 -8.97 59.91 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.479 1.112 . . . . 1.0 111.033 166.569 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 25.4 ttpt -68.66 143.05 54.9 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.475 0.75 . . . . 1.0 109.288 177.861 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 17.5 mm -73.98 122.93 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.408 1.068 . . . . 1.0 109.284 -175.839 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 14.7 p -91.77 -37.39 13.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 108.246 179.539 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.1 ttm105 -145.49 141.07 27.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.394 1.059 . . . . 1.0 110.279 -169.728 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 23.7 mm -83.76 135.66 42.74 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 1.0 109.273 -178.169 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 138.26 22.89 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.479 1.779 . . . . 1.0 111.027 174.144 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 78.0 ttt180 -76.89 94.23 3.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 1.0 110.342 168.31 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.29 -89.02 0.33 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.454 1.096 . . . . 1.0 111.013 171.803 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 31.1 t70 -104.04 3.26 33.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.474 0.75 . . . . 1.0 109.294 -161.281 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 61.5 mtt -78.78 159.29 74.21 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 1.0 111.04 179.813 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 143.49 28.97 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.579 1.831 . . . . 1.0 110.99 169.164 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 13.5 p-10 -72.87 128.66 36.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.414 1.071 . . . . 1.0 109.265 174.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -88.34 142.56 27.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 1.0 109.322 -178.618 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 94.1 mtt180 -128.76 159.49 35.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.162 . . . . 1.0 110.258 -161.792 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 86.0 m -82.68 146.36 29.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 1.0 108.296 171.336 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 1.8 p -81.62 -25.59 35.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 1.0 110.368 177.713 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.4 19.55 79.69 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.549 1.156 . . . . 1.0 111.007 -160.121 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 2.9 tp-100 -142.42 26.66 1.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 0.752 . . . . 1.0 110.336 -178.792 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 47.3 t -163.17 157.91 21.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.582 1.176 . . . . 1.0 109.999 178.679 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -94.29 -15.71 24.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 1.0 109.31 170.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -118.59 140.34 50.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 1.0 109.227 -177.875 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.2 t -70.53 125.53 92.02 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 1.0 108.351 -176.113 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.91 -69.28 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.488 1.783 . . . . 1.0 111.009 173.384 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.1 ttm180 -170.64 -55.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.533 1.145 . . . . 1.0 110.271 -174.79 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -158.46 166.49 32.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.109 . . . . 1.0 111.021 -175.634 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 86.4 t60 . . . . . 0 C--O 1.251 1.136 0 CA-C-O 117.003 -1.475 . . . . 1.0 109.528 176.479 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 74.8 tt0 . . . . . 0 N--CA 1.454 -0.246 0 N-CA-C 110.283 -0.266 . . . . 1.0 110.283 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 80.3 m -141.24 136.17 31.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.378 1.049 . . . . 1.0 108.342 171.223 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 72.5 m-20 -85.84 -16.81 37.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 1.0 109.315 173.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.9 m -118.38 165.8 13.43 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.615 1.197 . . . . 1.0 108.27 176.395 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.2 m -91.7 -29.62 16.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.572 1.17 . . . . 1.0 109.982 171.665 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.2 m -111.53 145.55 32.84 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 1.0 109.986 -173.219 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -24.68 12.57 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.455 1.766 . . . . 1.0 111.016 170.803 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 49.7 mt-10 -78.09 -12.84 60.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.098 . . . . 1.0 110.3 -178.382 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 31.4 t-20 -59.29 118.57 31.53 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 1.0 109.346 175.359 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -14.19 21.27 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.578 1.83 . . . . 1.0 110.98 -170.239 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.8 m -73.54 -26.64 60.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 1.0 108.257 177.268 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 55.7 m -107.56 153.15 23.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.409 1.068 . . . . 1.0 108.243 -178.466 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.9 t70 -91.02 144.83 25.25 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.551 1.157 . . . . 1.0 109.261 160.497 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.8 -33.65 74.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 1.0 109.357 -171.86 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.32 -40.47 70.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 1.0 109.337 -170.929 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.4 p -94.72 -23.88 17.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 1.0 110.425 -176.017 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.7 t 71.61 17.84 5.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.153 . . . . 1.0 108.298 177.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.2 ttmt -137.6 162.04 34.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 1.0 109.3 -167.025 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 16.8 mt -60.36 135.21 57.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 1.0 109.306 -170.625 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.454 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 11.6 mtm180 -84.27 -60.33 0.32 Allowed Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 1.0 110.341 171.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.454 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.1 Cg_endo -75.03 -172.0 1.14 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.58 1.831 . . . . 1.0 111.013 -160.828 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.57 62.8 1.15 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.497 1.123 . . . . 1.0 110.935 166.805 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -116.09 159.71 21.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 1.0 109.315 -166.059 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.2 mm100 -110.47 -37.57 5.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 1.0 110.306 -177.633 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.9 p -137.91 165.18 27.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 1.0 108.331 -178.916 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.76 -21.29 6.84 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.507 1.129 . . . . 1.0 110.986 176.617 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 89.7 mt-10 -145.79 155.1 42.71 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.498 0.763 . . . . 1.0 110.271 -164.382 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 123.63 149.76 7.84 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.456 1.098 . . . . 1.0 110.998 -176.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -66.56 -32.96 74.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 0.725 . . . . 1.0 109.264 -178.392 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.7 t -98.06 8.77 44.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 1.0 108.263 -175.219 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.1 t -93.56 85.76 5.0 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.465 1.103 . . . . 1.0 108.286 177.863 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 38.2 mt-10 -115.09 128.81 56.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 1.0 110.321 -172.527 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 12.0 tt0 61.93 31.17 18.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 1.0 110.349 -164.552 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.7 m 65.44 25.64 11.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.09 . . . . 1.0 108.331 174.241 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 46.3 mtpt -141.88 162.7 34.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 1.0 109.334 -172.82 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.7 m-85 -79.93 99.1 7.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 1.0 111.005 -176.516 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -71.6 161.72 30.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.11 . . . . 1.0 110.027 -170.461 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 18.2 ptt-85 -95.19 159.0 15.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 1.0 110.323 -156.425 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.03 116.87 5.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 1.0 109.311 -170.714 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.27 -14.84 23.1 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 1.0 110.952 173.12 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 28.5 ttmt -79.35 137.63 37.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 0.768 . . . . 1.0 109.295 173.809 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -72.53 126.87 33.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 1.0 109.248 -166.912 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.2 p -89.03 -37.08 15.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 1.0 108.337 179.34 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 30.8 ttp-105 -144.17 143.28 31.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 1.0 110.344 -172.36 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.2 mp -91.52 136.71 26.42 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.087 . . . . 1.0 109.257 -175.065 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.92 176.98 9.17 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.487 1.783 . . . . 1.0 111.034 178.241 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 25.6 ptt-85 -130.2 29.05 4.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 1.0 110.285 -167.644 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.77 -122.2 1.11 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.155 . . . . 1.0 111.074 179.432 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 34.3 p-10 -93.56 4.68 53.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 1.0 109.288 -179.535 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 53.4 mmm -68.65 154.8 94.17 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 1.0 111.005 177.815 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 143.91 29.86 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.459 1.768 . . . . 1.0 111.006 -179.831 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -71.07 139.32 50.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 1.0 109.326 176.134 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -87.75 142.13 28.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 1.0 109.334 177.896 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.9 mtt180 -125.9 157.16 38.39 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.564 1.165 . . . . 1.0 110.312 -161.338 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.3 m -78.16 171.67 14.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 1.0 108.346 -177.815 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 4.1 m -106.13 -19.65 13.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.16 . . . . 1.0 110.385 -165.358 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 59.33 51.66 57.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.502 1.126 . . . . 1.0 110.996 -162.732 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -169.25 -49.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.498 0.763 . . . . 1.0 110.28 -164.699 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 16.4 m -126.29 163.24 23.65 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 1.0 110.042 -151.847 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -97.37 -32.63 11.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.127 . . . . 1.0 109.335 173.819 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 10.3 p-10 -86.24 144.59 27.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 1.0 109.251 171.436 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 8.3 t -86.3 134.33 38.66 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.418 1.074 . . . . 1.0 108.292 178.325 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.88 -76.58 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.442 1.759 . . . . 1.0 111.087 166.652 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 1.1 tmt_? -165.16 -60.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 1.0 110.312 175.242 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -147.32 161.39 41.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 1.0 110.954 -170.176 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.25 1.099 0 CA-C-O 117.033 -1.461 . . . . 1.0 109.623 175.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.4 mm-40 . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.33 -0.248 . . . . 1.0 110.33 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 85.6 m -85.21 132.35 34.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.095 . . . . 1.0 108.261 -171.688 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.2 m-20 -81.93 -10.49 59.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.452 1.095 . . . . 1.0 109.274 179.048 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.4 m -127.13 164.3 21.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 1.0 108.277 171.524 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.4 m -87.0 -33.51 19.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 1.0 109.945 169.354 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 75.0 m -108.39 144.1 28.8 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 1.0 110.007 -170.591 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -23.83 13.33 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.531 1.806 . . . . 1.0 110.975 171.524 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -75.74 -17.77 59.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 1.0 110.239 -179.448 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 34.3 t-20 -60.22 115.46 13.37 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 1.0 109.256 176.787 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -5.35 16.66 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.589 1.836 . . . . 1.0 110.981 -170.804 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 34.3 m -73.7 -31.23 63.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 1.0 108.326 172.634 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 93.3 m -115.05 145.36 42.38 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 1.0 108.332 -174.838 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -83.81 152.51 24.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.439 1.087 . . . . 1.0 109.313 164.834 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.03 -34.98 73.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 1.0 109.326 -178.181 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.86 -39.08 69.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.434 1.084 . . . . 1.0 109.241 -172.162 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 77.7 p -87.42 -30.41 20.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 1.0 110.433 -178.156 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.1 t 69.68 16.66 7.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 1.0 108.263 -172.379 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 31.6 mtmt -148.37 164.7 33.31 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.553 1.158 . . . . 1.0 109.312 -162.401 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.8 mt -62.11 132.12 51.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 1.0 109.312 -163.55 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.439 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -77.99 -66.95 0.28 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 1.0 110.315 162.118 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.439 ' HD3' ' HB2' ' A' ' 22' ' ' ARG . 18.4 Cg_endo -74.95 -168.83 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.457 1.767 . . . . 1.0 111.025 -146.504 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.18 64.16 0.75 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.464 1.103 . . . . 1.0 111.026 163.333 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -122.18 161.29 23.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 0.777 . . . . 1.0 109.302 -168.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 15.8 mm100 -111.54 -39.25 4.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.47 1.106 . . . . 1.0 110.308 -179.377 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 19.8 p -135.08 163.26 30.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 1.0 108.257 -177.323 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.13 -40.45 2.1 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.453 1.095 . . . . 1.0 111.027 177.221 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 84.0 mt-10 -138.67 158.71 43.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 0.762 . . . . 1.0 110.351 -173.888 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 147.28 170.23 15.36 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.551 1.157 . . . . 1.0 110.983 176.111 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -76.53 -32.09 58.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 0.742 . . . . 1.0 109.279 179.369 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 51.4 t -104.24 5.86 35.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 1.0 108.332 -174.795 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 37.8 t -91.9 91.03 7.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.552 1.157 . . . . 1.0 108.347 -174.076 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 20.7 mt-10 -115.41 138.0 51.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 1.0 110.361 -179.509 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 55.97 32.23 19.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.0 110.287 -170.826 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 24.8 m 64.19 27.41 13.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 1.0 108.261 176.117 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 53.8 mtmt -141.04 153.52 45.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.411 1.069 . . . . 1.0 109.253 -176.434 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 95.0 m-85 -67.37 105.62 1.84 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 1.0 111.011 173.513 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.1 t -69.92 164.6 23.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 109.954 -171.134 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 25.0 mmt85 -76.41 138.69 40.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.354 -162.48 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.07 119.37 8.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 1.0 109.279 -172.005 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 125.24 -31.32 4.28 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.52 1.138 . . . . 1.0 110.982 -175.29 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.53 132.14 45.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.443 0.731 . . . . 1.0 109.241 179.592 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -63.33 123.15 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.398 1.061 . . . . 1.0 109.303 -173.005 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 6.9 p -92.92 -35.15 13.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 108.273 177.781 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 18.1 ttm180 -138.32 141.57 39.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.623 1.202 . . . . 1.0 110.294 -164.734 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 21.5 mm -88.7 133.53 35.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 1.0 109.258 177.757 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.91 -178.49 4.18 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.483 1.781 . . . . 1.0 110.961 175.315 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 50.4 ptt85 -141.91 162.43 35.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 1.0 110.336 164.663 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 71.44 -102.56 1.12 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.522 1.139 . . . . 1.0 110.988 -179.059 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 21.6 t70 -140.44 26.18 2.17 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 0.781 . . . . 1.0 109.247 170.826 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 25.9 mmt -70.95 157.24 90.76 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 1.0 111.039 -179.319 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 145.85 32.2 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.474 1.776 . . . . 1.0 111.006 177.621 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.3 p-10 -69.98 144.92 52.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 1.0 109.314 175.711 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 48.6 t0 -88.08 145.05 26.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 1.0 109.339 172.073 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.6 mtt180 -126.83 150.4 49.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.122 . . . . 1.0 110.33 -167.793 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -59.68 157.66 11.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 108.366 -172.848 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 21.7 m -103.06 -14.19 16.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 110.37 -175.862 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 64.02 37.47 94.64 Favored Glycine 0 CA--C 1.531 1.082 0 O-C-N 124.589 1.18 . . . . 1.0 110.983 -178.821 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 6.3 tm0? -166.79 -49.51 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 1.0 110.341 -170.054 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 6.7 t -118.57 149.9 40.56 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.543 1.152 . . . . 1.0 110.004 -167.117 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -93.37 -35.55 12.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.497 1.123 . . . . 1.0 109.26 -163.748 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 14.7 p-10 -69.0 148.91 49.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 1.0 109.336 155.169 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.19 141.91 24.22 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 1.0 108.242 168.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -79.03 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.218 0 O-C-N 124.519 1.8 . . . . 1.0 110.942 174.012 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 22.0 tpp85 -163.12 -50.93 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.571 1.169 . . . . 1.0 110.262 -164.514 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 28.7 t80 -161.27 163.37 30.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.177 . . . . 1.0 110.96 171.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.056 0 CA-C-O 117.046 -1.454 . . . . 1.0 109.579 171.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.32 -0.252 . . . . 1.0 110.32 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 72.0 m -126.17 142.63 51.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.396 1.06 . . . . 1.0 108.343 170.161 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.1 m-20 -83.17 -18.08 40.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 1.0 109.247 176.492 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 38.0 m -124.11 152.55 42.61 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.47 1.106 . . . . 1.0 108.29 174.682 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 6.2 m -91.0 -19.98 22.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 1.0 109.972 175.851 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 72.0 m -110.63 143.48 28.27 Favored Pre-proline 0 C--N 1.326 -0.425 0 O-C-N 124.556 1.16 . . . . 1.0 109.986 -179.513 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -24.06 13.15 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.455 1.766 . . . . 1.0 111.038 170.773 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -71.41 -22.5 61.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 1.0 110.347 -179.708 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 33.3 t-20 -58.51 116.39 14.95 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 1.0 109.272 -177.462 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -11.97 21.41 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.469 1.773 . . . . 1.0 111.04 -170.705 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.9 m -70.05 -27.67 64.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 1.0 108.275 176.631 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.4 m -110.72 151.62 27.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 1.0 108.31 -174.593 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.7 t70 -65.6 139.77 58.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 1.0 109.315 160.593 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -65.91 -34.14 77.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 1.0 109.268 -168.456 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -84.83 -52.49 5.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 1.0 109.285 -170.824 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' THR . . . . . 0.5 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 5.0 p -92.07 -2.68 56.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 1.0 110.371 -170.8 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.5 ' SG ' ' O ' ' A' ' 18' ' ' THR . 31.7 p 54.17 32.48 16.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 1.0 108.288 165.562 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.21 154.5 48.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 1.0 109.276 -177.842 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 20.0 mt -59.97 133.63 56.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 1.0 109.32 -169.848 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.458 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 9.0 mtm180 -83.88 -60.04 0.34 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 1.0 110.247 171.18 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.458 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.1 Cg_endo -75.02 -172.37 1.24 Allowed 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.544 1.812 . . . . 1.0 110.999 -161.394 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.94 63.89 1.59 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.489 1.118 . . . . 1.0 110.996 163.914 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.52 163.18 13.96 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 0.764 . . . . 1.0 109.253 -170.125 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.4 mt-30 -101.92 -47.24 4.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 1.0 110.257 175.392 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.7 p -138.12 164.94 27.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 1.0 108.293 -172.596 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -108.21 -31.71 3.46 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.539 1.149 . . . . 1.0 111.036 176.266 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -142.04 161.67 37.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 1.0 110.307 -172.176 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 129.15 150.76 7.19 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.435 1.084 . . . . 1.0 111.011 -176.455 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 95.1 mt -63.8 -35.83 81.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 0.794 . . . . 1.0 109.303 -177.069 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . 0.538 ' SG ' ' SG ' ' A' ' 45' ' ' CYS . 66.2 m -94.42 3.08 55.63 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 1.0 108.329 -173.012 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 23.7 t -91.38 95.53 10.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 1.0 108.314 -175.631 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.4 mt-10 -112.69 134.07 54.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 110.265 179.692 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 36.0 mt-30 55.77 36.01 26.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 1.0 110.304 -175.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 11.4 m 66.12 19.55 11.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 1.0 108.345 175.47 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 52.6 mtmt -137.44 167.1 22.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 1.0 109.314 -177.103 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -78.0 131.54 37.42 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.571 1.169 . . . . 1.0 110.994 179.276 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 18.2 p -60.38 167.55 2.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 1.0 109.985 -177.559 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 7.2 ppt_? -71.51 161.18 31.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 1.0 110.237 167.595 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -80.99 124.45 29.16 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.497 1.123 . . . . 1.0 109.308 -172.379 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 106.87 -2.77 35.84 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.454 1.096 . . . . 1.0 111.01 176.118 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 9.2 tppt? -65.33 121.19 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 0.733 . . . . 1.0 109.322 173.498 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -62.05 123.52 14.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.607 1.192 . . . . 1.0 109.303 177.598 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . 0.993 ' SG ' ' SG ' ' A' ' 57' ' ' CYS . 7.0 m -85.02 -44.28 13.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 1.0 108.28 172.819 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 36.3 ttm105 -139.87 136.16 33.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 1.0 110.305 -157.799 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 20.3 mm -82.8 133.73 48.42 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 1.0 109.249 -177.055 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 174.54 12.61 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.454 1.765 . . . . 1.0 110.998 175.335 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 50.6 ptt85 -138.73 162.18 35.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 1.0 110.374 163.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.86 -103.02 1.13 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.487 1.117 . . . . 1.0 111.025 -178.768 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -139.27 27.24 2.34 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.534 0.785 . . . . 1.0 109.33 171.335 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 64.5 mmm -70.35 157.12 90.72 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 1.0 110.992 179.619 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 144.17 30.21 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.498 1.789 . . . . 1.0 111.007 177.592 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 8.6 p-10 -71.4 135.2 47.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 1.0 109.344 174.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -83.54 131.74 34.97 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.525 1.141 . . . . 1.0 109.257 -179.519 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -126.06 146.04 50.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.098 . . . . 1.0 110.334 -166.805 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . 0.993 ' SG ' ' SG ' ' A' ' 45' ' ' CYS . 80.7 m -75.01 144.66 42.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 108.27 174.879 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 7.3 p -86.29 -25.12 25.65 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.495 1.122 . . . . 1.0 110.387 173.009 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 80.1 6.3 89.23 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.556 1.16 . . . . 1.0 110.98 -167.441 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 51.4 mt-30 -113.6 4.66 16.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 0.779 . . . . 1.0 110.32 -179.303 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 59.3 p -154.5 132.06 11.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 1.0 109.989 -170.794 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -75.53 -24.2 56.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 1.0 109.333 -176.674 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 50.1 t0 -96.97 161.45 13.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 1.0 109.281 165.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -87.97 133.24 37.76 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 1.0 108.3 178.891 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -73.58 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.586 1.835 . . . . 1.0 111.006 176.488 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.8 ttm180 -169.41 -53.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 1.0 110.306 -165.858 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 41.9 t80 -165.2 166.66 18.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 1.0 110.951 -178.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 86.2 t60 . . . . . 0 C--O 1.249 1.035 0 CA-C-O 116.966 -1.492 . . . . 1.0 109.597 176.031 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.292 -0.262 . . . . 1.0 110.292 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 72.0 m -139.05 138.13 36.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.0 108.311 178.415 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 88.4 m-20 -76.7 -21.99 54.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 1.0 109.246 177.828 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -121.84 157.73 30.46 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.533 1.146 . . . . 1.0 108.293 176.401 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 2.5 m -87.72 -29.28 21.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 1.0 110.04 175.873 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.8 m -109.36 145.15 31.26 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.53 1.144 . . . . 1.0 110.023 -173.275 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.94 -22.45 14.94 Favored 'Trans proline' 0 C--N 1.359 1.099 0 O-C-N 124.451 1.764 . . . . 1.0 111.017 171.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 29.1 mm-40 -80.48 -11.81 59.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 1.0 110.373 -177.877 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 26.6 t-20 -62.07 116.79 24.03 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 1.0 109.314 177.56 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -13.26 21.63 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.473 1.775 . . . . 1.0 110.997 -168.446 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.2 m -74.27 -25.24 59.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 1.0 108.341 177.869 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 21.0 m -109.36 149.34 29.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 1.0 108.302 -174.124 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 17.5 t70 -65.38 139.64 58.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 1.0 109.333 161.5 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.99 -35.46 80.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 1.0 109.329 -169.215 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.89 -42.93 15.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 1.0 109.336 -169.187 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' THR . . . . . 0.491 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 2.6 p -103.9 -1.65 27.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.084 . . . . 1.0 110.436 -170.411 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' CYS . . . . . 0.491 ' SG ' ' O ' ' A' ' 18' ' ' THR . 30.4 p 53.89 32.68 15.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 1.0 108.27 164.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.41 153.15 51.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 1.0 109.269 -177.448 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.4 mt -62.4 132.61 53.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 1.0 109.372 -168.572 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . 0.482 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 11.7 mtm180 -81.77 -58.1 0.49 Allowed Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 1.0 110.332 173.298 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' PRO . . . . . 0.482 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.4 Cg_endo -74.94 -175.07 2.17 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.451 1.764 . . . . 1.0 110.986 -163.117 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.95 62.92 1.64 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.491 1.119 . . . . 1.0 110.991 167.023 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -113.75 163.68 14.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 0.753 . . . . 1.0 109.322 -165.143 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.1 mt-30 -103.78 -46.35 4.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 1.0 110.261 177.238 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.9 p -139.93 164.55 29.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.416 1.073 . . . . 1.0 108.302 -171.908 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.78 -15.78 8.44 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.117 . . . . 1.0 111.026 174.08 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 91.7 mt-10 -147.61 155.21 41.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 0.725 . . . . 1.0 110.329 -166.27 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 123.74 150.99 8.1 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.598 1.187 . . . . 1.0 111.056 -179.158 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -67.51 -29.44 68.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 0.767 . . . . 1.0 109.352 -174.01 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.7 t -101.12 8.47 42.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 1.0 108.273 -175.01 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.3 t -94.4 107.32 19.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 1.0 108.246 179.676 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 38.0 mt-10 -129.46 137.67 50.99 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.577 1.173 . . . . 1.0 110.315 -179.4 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 56.04 33.54 22.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 1.0 110.295 -171.632 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 17.2 m 64.6 23.9 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 1.0 108.244 175.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 42.3 mtpt -140.35 168.12 20.55 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.109 . . . . 1.0 109.322 -176.205 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -79.57 117.68 20.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 1.0 111.02 178.145 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.2 t -68.71 167.41 15.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 1.0 110.001 177.54 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.55 153.78 21.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 1.0 110.281 -172.872 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -58.93 130.8 48.77 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 1.0 109.251 -179.011 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 108.78 -24.96 20.56 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 1.0 111.038 174.073 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.8 135.91 53.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 0.76 . . . . 1.0 109.315 -177.813 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.2 mm -64.46 117.62 5.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 1.0 109.254 -173.925 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.5 p -92.31 -31.63 15.3 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 1.0 108.339 -179.505 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 22.0 ttm105 -140.11 140.94 36.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 1.0 110.295 -174.306 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.3 mm -84.96 134.63 40.97 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 1.0 109.327 175.768 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 140.85 25.83 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.402 1.738 . . . . 1.0 111.003 174.899 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 67.5 ttt-85 -91.9 118.42 30.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 1.0 110.359 161.759 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 80.05 -130.21 9.64 Favored Glycine 0 CA--C 1.531 1.083 0 O-C-N 124.469 1.106 . . . . 1.0 111.005 174.441 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.8 t70 -106.35 10.47 31.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.581 0.812 . . . . 1.0 109.3 -165.253 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 16.4 ptm -81.51 157.37 70.13 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 1.0 110.973 174.639 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.84 34.51 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.562 1.822 . . . . 1.0 110.985 -169.9 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.7 p-10 -69.05 135.76 51.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 1.0 109.342 172.303 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 20.7 t0 -86.65 142.0 28.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 1.0 109.329 177.33 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.4 mtt180 -125.25 148.24 48.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 1.0 110.26 -165.098 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.2 m -63.37 145.14 56.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.102 . . . . 1.0 108.341 -175.829 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 1.2 m -86.56 -22.53 26.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 1.0 110.373 179.858 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 69.81 14.04 69.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.504 1.127 . . . . 1.0 110.994 -174.113 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -136.93 13.21 3.12 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 0.775 . . . . 1.0 110.273 -170.244 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.9 t -168.74 151.68 5.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 1.0 110.033 -166.12 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -80.09 -20.73 44.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.092 . . . . 1.0 109.239 174.287 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -123.18 154.38 38.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 1.0 109.269 -173.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -91.76 142.44 26.63 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 1.0 108.366 -172.669 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.86 -76.67 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.482 1.78 . . . . 1.0 111.0 174.459 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 5.9 tmm_? -165.36 -49.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.448 1.093 . . . . 1.0 110.284 -166.605 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 69.9 t80 -155.81 140.74 17.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 1.0 110.929 161.354 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 82.1 t60 . . . . . 0 C--O 1.249 1.066 0 CA-C-O 116.989 -1.482 . . . . 1.0 109.615 -172.668 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 111.007 -0.837 . . . . 1.0 111.007 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 50.0 mttp -99.86 10.49 41.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.419 0.717 . . . . 1.0 109.265 -175.464 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.8 tt0 -153.56 137.15 15.97 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.537 1.148 . . . . 1.0 110.254 175.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 62.8 m -121.58 145.85 47.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.563 1.164 . . . . 1.0 108.275 -169.781 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -95.79 -15.49 22.52 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.435 1.085 . . . . 1.0 109.358 167.554 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 17.4 m -115.66 167.85 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 1.0 108.254 178.312 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 5.9 m -93.64 -27.45 16.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 1.0 110.019 172.553 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.5 m -109.61 140.89 22.6 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 1.0 109.991 -173.24 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -18.44 18.87 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.473 1.775 . . . . 1.0 111.013 170.119 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.1 mp0 -78.59 -12.2 60.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 1.0 110.284 177.497 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -62.49 131.03 93.84 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 109.32 -175.857 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -28.5 9.05 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.431 1.753 . . . . 1.0 110.961 -175.446 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 22.2 m -65.32 -33.88 77.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 1.0 108.342 -177.38 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 81.2 m -98.4 148.39 23.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 1.0 108.368 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -79.3 150.44 31.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.338 1.024 . . . . 1.0 109.337 157.611 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.86 -35.62 77.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.436 1.085 . . . . 1.0 109.295 -176.675 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.14 -48.67 50.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 1.0 109.302 -172.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 64.2 p -78.64 -32.29 47.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 1.0 110.453 -178.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 70.37 18.28 6.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 1.0 108.352 -170.776 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.0 ttpt -140.46 154.75 46.74 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.453 1.096 . . . . 1.0 109.257 -160.335 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 15.4 mt -58.1 125.7 24.28 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.513 1.133 . . . . 1.0 109.279 -167.78 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.48 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.5 OUTLIER -74.42 -59.33 1.63 Allowed Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.425 1.078 . . . . 1.0 110.321 164.056 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.48 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.0 -176.77 3.04 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.488 1.783 . . . . 1.0 111.035 -155.243 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.91 63.03 2.02 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.522 1.139 . . . . 1.0 110.986 167.081 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -118.05 168.22 10.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 0.764 . . . . 1.0 109.303 -166.119 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 65.3 mt-30 -103.98 -49.89 3.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 1.0 110.347 178.878 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 10.5 p -137.79 171.2 14.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 1.0 108.326 -173.246 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.15 -42.65 0.89 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.564 1.165 . . . . 1.0 111.021 178.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 32.9 mt-10 -140.11 160.87 38.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 0.748 . . . . 1.0 110.291 -175.045 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 134.94 150.16 6.02 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 1.0 110.952 -170.356 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 62.8 mt -70.17 -25.27 63.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 0.749 . . . . 1.0 109.297 -172.921 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 25.1 t -106.93 7.61 30.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 1.0 108.323 -177.486 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.5 t -95.03 99.54 11.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 1.0 108.267 -179.665 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 57.2 mm-40 -121.35 135.97 55.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.562 1.164 . . . . 1.0 110.261 179.866 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.35 33.95 20.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.385 1.053 . . . . 1.0 110.255 -174.534 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 25.5 m 62.37 23.3 13.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 1.0 108.297 179.229 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 83.1 mttt -138.68 164.73 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 1.0 109.368 -171.901 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 7.2 m-85 -80.16 113.21 18.16 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.518 1.136 . . . . 1.0 110.996 178.201 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -63.89 163.19 12.37 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.506 1.129 . . . . 1.0 109.984 -175.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.5 ptm180 -72.99 158.74 34.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.625 1.203 . . . . 1.0 110.325 -175.473 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.13 132.16 46.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 1.0 109.258 179.401 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 103.98 -16.46 50.39 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.517 1.136 . . . . 1.0 110.965 169.654 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 14.4 ttmm -69.1 142.69 54.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 1.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 21.6 mm -71.21 119.71 18.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 1.0 109.255 -174.883 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.9 p -95.39 -29.96 14.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 1.0 108.364 179.676 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 21.9 ttm105 -139.2 138.23 36.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 1.0 110.323 -176.356 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.419 ' HA ' ' HD3' ' A' ' 48' ' ' PRO . 3.4 mp -86.43 132.56 42.56 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 1.0 109.308 172.816 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 47' ' ' ILE . 18.3 Cg_endo -74.92 174.2 13.17 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.428 1.752 . . . . 1.0 111.005 -179.114 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 33.6 ptt-85 -145.52 147.82 32.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 1.0 110.313 164.865 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 66.74 -119.0 11.33 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.538 1.149 . . . . 1.0 111.005 -174.308 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 12.1 p-10 -106.38 5.95 29.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 0.795 . . . . 1.0 109.303 -167.231 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -75.4 150.08 84.63 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.396 1.06 . . . . 1.0 110.946 -172.772 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 152.87 41.07 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.506 1.792 . . . . 1.0 111.013 170.112 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -73.03 138.23 45.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 1.0 109.263 172.717 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 42.9 t0 -86.83 143.14 27.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 1.0 109.335 177.539 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.8 mtt180 -126.91 147.64 50.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 1.0 110.266 -168.676 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.2 m -64.36 140.96 58.92 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.573 1.17 . . . . 1.0 108.278 177.119 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -73.66 -35.09 65.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.58 1.175 . . . . 1.0 110.397 167.847 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 75.87 18.85 79.36 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.459 1.099 . . . . 1.0 111.01 -164.273 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -140.6 23.49 2.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.598 0.823 . . . . 1.0 110.254 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 45.4 t -163.22 151.27 13.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 1.0 109.974 -179.689 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -82.73 -26.63 31.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 1.0 109.228 174.866 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 17.7 t70 -105.64 153.58 21.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 1.0 109.242 175.396 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.99 138.91 34.76 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 1.0 108.252 179.289 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -77.88 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.507 1.793 . . . . 1.0 110.982 174.588 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 62.6 ttm-85 -155.05 -55.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 1.0 110.296 -161.595 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . 0.42 ' CG ' ' O ' ' A' ' 67' ' ' TYR . 81.7 t80 -151.49 4.69 0.44 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 1.0 110.997 178.162 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 7.9 t-80 . . . . . 0 C--O 1.25 1.085 0 CA-C-O 116.994 -1.479 . . . . 1.0 109.634 -126.966 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.049 0 N-CA-C 110.982 -0.847 . . . . 1.0 110.982 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.5 mmmp? -97.74 12.89 32.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 0.784 . . . . 1.0 109.308 178.698 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -159.05 150.04 20.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 1.0 110.307 174.392 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.1 m -117.72 142.04 47.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.564 1.165 . . . . 1.0 108.284 176.51 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -85.9 -23.3 27.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 1.0 109.283 161.787 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 69.7 m -105.71 179.22 4.33 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.607 1.192 . . . . 1.0 108.304 -178.559 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 7.9 m -94.51 -19.78 20.23 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.451 1.094 . . . . 1.0 110.019 170.518 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 49.1 m -130.67 147.46 66.15 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 1.0 110.051 -175.475 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -25.37 12.1 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.55 1.816 . . . . 1.0 111.049 173.696 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.1 mm-40 -79.88 -11.09 59.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 1.0 110.317 -178.053 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -57.63 121.92 52.39 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 1.0 109.287 173.678 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -7.0 18.73 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.492 1.785 . . . . 1.0 111.016 -174.152 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 35.8 m -73.38 -27.04 61.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 1.0 108.277 170.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 67.5 m -115.1 146.88 40.89 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 1.0 108.264 -175.006 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -74.83 148.26 40.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 1.0 109.296 161.533 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.0 -34.59 71.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 1.0 109.281 -172.834 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.68 -45.34 53.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 1.0 109.24 -170.651 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 73.0 p -82.75 -32.2 27.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.163 . . . . 1.0 110.419 179.824 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 3.9 t 72.13 16.99 5.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 1.0 108.261 -172.035 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 45.6 mtmt -133.04 164.93 25.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 1.0 109.258 -169.698 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.0 mt -59.54 134.03 56.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 1.0 109.35 -163.823 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.441 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -78.53 -67.53 0.25 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 1.0 110.305 155.42 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.441 ' HD3' ' HB2' ' A' ' 22' ' ' ARG . 18.0 Cg_endo -75.03 -170.3 0.76 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.478 1.778 . . . . 1.0 111.007 -144.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.21 65.27 0.96 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.53 1.144 . . . . 1.0 111.014 162.437 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.95 159.47 25.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 0.742 . . . . 1.0 109.328 -171.685 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.1 mm100 -104.81 -35.87 7.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.412 1.07 . . . . 1.0 110.321 -178.586 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.5 p -145.12 172.77 12.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 1.0 108.266 179.546 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -103.94 -53.56 0.84 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.501 1.125 . . . . 1.0 110.963 169.903 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -143.11 168.49 19.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.793 . . . . 1.0 110.306 -168.593 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 130.58 151.54 7.14 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.53 1.144 . . . . 1.0 111.0 -165.921 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 33.2 mt -64.05 -28.56 69.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 0.737 . . . . 1.0 109.316 -172.422 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 34.9 t -109.65 12.19 24.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 1.0 108.229 -174.158 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.0 t -101.86 117.02 33.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 1.0 108.385 175.89 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 55.8 mt-10 -135.78 142.93 44.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.422 1.076 . . . . 1.0 110.353 173.577 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.56 32.63 20.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.582 1.176 . . . . 1.0 110.302 -177.329 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.0 m 63.4 22.79 13.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 1.0 108.266 178.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -140.11 166.95 23.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 1.0 109.313 -172.836 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -82.23 123.99 29.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.414 1.071 . . . . 1.0 110.953 178.451 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 t -64.65 165.82 9.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 1.0 110.051 -178.326 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 94.4 mtt-85 -74.84 152.18 38.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.132 . . . . 1.0 110.266 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.95 134.68 48.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 1.0 109.247 -176.524 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 100.64 -12.63 59.62 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.542 1.151 . . . . 1.0 110.942 173.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 13.0 ttpp -67.8 127.71 33.82 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.51 0.771 . . . . 1.0 109.277 174.926 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -61.64 121.61 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.0 109.369 -179.07 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.3 p -89.42 -35.82 15.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 1.0 108.349 -177.528 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -147.41 146.2 29.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.32 -168.119 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 20.8 mm -87.1 136.78 33.46 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.398 1.061 . . . . 1.0 109.305 -174.55 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 141.76 26.94 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.539 1.81 . . . . 1.0 110.979 174.146 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 45.6 ttt180 -71.33 81.41 0.75 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 1.0 110.249 168.596 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.96 -87.06 0.38 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.467 1.104 . . . . 1.0 110.936 172.444 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.7 p-10 -98.28 4.84 48.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.558 0.799 . . . . 1.0 109.263 -161.115 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -83.26 159.72 61.43 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 1.0 111.068 177.56 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 142.51 28.29 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.48 1.779 . . . . 1.0 111.004 168.475 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -69.84 141.33 53.26 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.471 1.107 . . . . 1.0 109.372 177.616 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -91.6 142.02 28.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 1.0 109.337 177.77 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -124.89 156.55 37.74 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 1.0 110.299 -164.305 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.6 m -73.64 139.33 45.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 1.0 108.314 174.616 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -80.66 -27.71 37.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 1.0 110.358 170.367 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.27 10.62 78.86 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 1.0 110.994 -170.918 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 19.6 mt-30 -125.3 7.79 7.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.441 0.73 . . . . 1.0 110.343 -178.794 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 64.8 p -155.41 143.12 19.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 1.0 109.971 -170.331 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -82.58 -32.79 28.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 1.0 109.278 -178.914 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -87.11 153.7 21.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 1.0 109.283 168.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 5.8 t -83.31 130.09 58.04 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 1.0 108.298 172.24 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -70.66 0.02 OUTLIER 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.478 1.778 . . . . 1.0 111.023 171.53 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.74 -50.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 1.0 110.292 -175.697 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 13.7 t80 -158.22 161.42 37.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 1.0 110.993 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 1.4 t60 . . . . . 0 C--O 1.25 1.08 0 CA-C-O 117.038 -1.458 . . . . 1.0 109.597 -172.961 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.061 0 N-CA-C 110.987 -0.845 . . . . 1.0 110.987 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.5 mtmm -126.82 113.4 16.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 1.0 109.291 179.732 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.4 mp0 -105.31 133.06 50.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.122 . . . . 1.0 110.34 -177.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.9 m -115.13 138.74 50.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 1.0 108.261 -177.07 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.7 m-20 -73.42 -25.62 60.61 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.439 1.087 . . . . 1.0 109.335 170.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 56.4 m -109.52 169.42 8.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.582 1.176 . . . . 1.0 108.35 179.497 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 m -80.41 -27.27 38.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 1.0 110.004 172.118 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.8 m -130.65 148.97 72.2 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 1.0 110.003 -169.616 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -25.37 11.85 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.466 1.771 . . . . 1.0 111.043 169.757 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -72.75 -17.25 61.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 1.0 110.271 178.929 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 18.2 t-20 -57.41 119.83 35.38 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 1.0 109.313 175.391 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -9.79 20.99 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.585 1.834 . . . . 1.0 110.978 -170.681 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 36.0 m -74.13 -28.05 61.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 1.0 108.373 173.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 10.0 m -106.19 143.23 34.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.083 . . . . 1.0 108.32 -174.021 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 43.1 t0 -63.31 134.44 55.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 1.0 109.259 159.344 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.86 -34.62 78.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 1.0 109.273 -175.908 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.86 -58.88 3.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 1.0 109.328 -173.828 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 14.1 p -87.59 -13.31 43.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 1.0 110.365 -171.47 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 70.59 25.24 4.23 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 1.0 108.298 169.877 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -137.48 159.48 41.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.144 . . . . 1.0 109.248 -169.729 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.9 mt -62.1 127.92 33.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 1.0 109.266 -170.523 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.458 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -75.23 -61.72 0.94 Allowed Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.567 1.167 . . . . 1.0 110.344 163.511 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.458 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.98 -175.24 2.26 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.457 1.767 . . . . 1.0 111.031 -152.313 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.79 63.72 1.2 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.501 1.126 . . . . 1.0 111.0 165.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.31 164.36 16.42 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 0.775 . . . . 1.0 109.295 -168.138 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 34.4 mt-30 -105.68 -43.03 5.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 1.0 110.306 179.547 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 19.8 p -141.18 175.62 9.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 1.0 108.288 -175.121 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -120.75 -50.21 0.27 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.536 1.148 . . . . 1.0 111.035 170.808 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -119.29 166.73 12.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.413 0.714 . . . . 1.0 110.353 -169.452 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 113.93 146.86 9.51 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.526 1.141 . . . . 1.0 110.981 -172.516 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 27.7 mt -67.66 -26.89 66.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.433 0.725 . . . . 1.0 109.337 -171.461 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 35.7 t -100.26 7.11 44.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 1.0 108.324 -174.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.2 t -95.76 109.46 21.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 1.0 108.292 175.565 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.2 mt-10 -127.66 135.65 50.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 1.0 110.366 177.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 28.1 tp60 58.85 34.64 23.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.108 . . . . 1.0 110.364 -175.642 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 16.9 m 63.94 23.39 13.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.397 1.061 . . . . 1.0 108.215 176.894 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -139.76 166.63 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 1.0 109.289 -176.07 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.1 m-85 -79.2 118.85 21.53 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.471 1.107 . . . . 1.0 110.992 177.725 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 t -62.21 163.87 7.7 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.589 1.181 . . . . 1.0 110.017 -178.333 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 53.4 ptt85 -67.61 156.29 37.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 1.0 110.29 -178.743 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -66.56 136.59 55.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 1.0 109.269 175.326 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 102.73 -10.8 56.1 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.531 1.145 . . . . 1.0 110.979 169.406 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 10.1 tppt? -71.36 116.84 12.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 0.764 . . . . 1.0 109.29 177.546 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -58.98 117.42 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 1.0 109.344 178.607 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.0 p -106.76 -13.24 15.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 1.0 108.305 -171.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 28.5 ttm105 -149.24 142.02 24.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 1.0 110.307 176.437 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 12.0 mm -88.26 137.59 30.9 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 1.0 109.33 175.608 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 167.89 26.05 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.437 1.756 . . . . 1.0 110.962 171.363 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 30.9 ptt180 -147.42 30.01 0.93 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 1.0 110.263 -176.239 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -173.52 -131.56 1.41 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 1.0 110.951 -177.628 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -99.27 10.4 41.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 0.735 . . . . 1.0 109.305 -178.704 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 24.8 mmt -83.04 155.5 67.4 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 1.0 111.024 179.627 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 162.38 37.11 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.516 1.798 . . . . 1.0 111.029 177.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -69.21 125.83 27.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.457 1.098 . . . . 1.0 109.335 171.536 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -76.58 124.76 28.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.142 . . . . 1.0 109.304 178.431 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 81.1 mtt180 -110.2 156.59 20.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.464 1.103 . . . . 1.0 110.278 -173.051 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.2 m -65.21 133.2 51.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 1.0 108.3 167.655 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 3.0 p -77.7 -33.86 52.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.395 1.059 . . . . 1.0 110.43 171.236 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 95.19 -26.55 18.71 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.496 1.122 . . . . 1.0 111.035 -169.55 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -101.65 15.99 27.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 0.774 . . . . 1.0 110.319 -179.111 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 9.3 m -139.12 137.36 36.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.0 110.042 -175.153 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -80.94 -28.06 35.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.551 1.157 . . . . 1.0 109.29 170.725 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 23.1 t70 -95.73 156.78 16.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 109.279 178.561 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 8.3 t -78.6 114.36 42.71 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 1.0 108.319 167.416 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.94 -80.24 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.52 1.8 . . . . 1.0 110.955 -175.52 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -161.68 -55.86 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 1.0 110.332 -161.501 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 62.4 t80 -166.4 158.3 13.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 111.034 174.686 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 13.6 t-80 . . . . . 0 C--O 1.25 1.119 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.569 174.445 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 110.965 -0.854 . . . . 1.0 110.965 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 mmmm -99.38 15.15 27.25 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.508 0.769 . . . . 1.0 109.254 -178.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.6 tp10 -153.56 140.32 19.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 1.0 110.35 175.32 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 80.7 m -124.31 139.39 53.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.133 . . . . 1.0 108.299 -172.477 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.5 m-20 -83.94 -23.69 31.01 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.507 1.129 . . . . 1.0 109.287 162.563 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 67.2 m -103.05 176.4 5.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 108.298 -178.786 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 19.5 m -89.55 -17.52 28.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.168 . . . . 1.0 110.027 172.653 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 62.9 m -140.9 149.4 56.05 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 1.0 110.029 -170.533 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -24.64 12.7 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.453 1.765 . . . . 1.0 111.007 171.766 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 42.3 mm-40 -79.61 -11.41 59.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 1.0 110.272 -179.769 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -57.65 123.54 63.27 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 1.0 109.257 173.902 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 -13.83 21.29 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.529 1.805 . . . . 1.0 111.01 -170.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.8 m -74.37 -25.58 59.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 1.0 108.284 176.099 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 52.8 m -106.72 153.86 21.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.0 108.264 -179.235 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -82.36 148.0 28.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 1.0 109.325 160.022 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.22 -33.27 73.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.46 1.1 . . . . 1.0 109.277 -172.01 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.76 -49.01 33.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 1.0 109.361 -171.757 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 75.9 p -82.12 -33.13 29.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 1.0 110.422 -177.26 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.8 t 70.3 23.32 5.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 1.0 108.371 -170.687 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.09 154.42 47.48 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.522 1.139 . . . . 1.0 109.324 -169.149 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.4 mt -58.38 132.79 54.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.165 . . . . 1.0 109.292 -169.257 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.487 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 14.5 mtm180 -83.0 -58.62 0.41 Allowed Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.125 . . . . 1.0 110.338 170.397 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.487 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.2 Cg_endo -75.04 -175.84 2.58 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.509 1.794 . . . . 1.0 110.974 -162.349 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.6 62.69 1.91 Allowed Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.599 1.187 . . . . 1.0 110.998 167.068 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -115.59 164.83 13.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 0.744 . . . . 1.0 109.321 -165.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.5 mm100 -107.85 -41.15 5.06 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.486 1.116 . . . . 1.0 110.306 -176.124 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 8.8 p -141.29 171.96 13.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 1.0 108.269 179.866 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -112.27 -44.46 0.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.508 1.13 . . . . 1.0 110.977 170.827 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -127.53 166.47 17.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 0.747 . . . . 1.0 110.335 -171.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 124.87 147.98 7.23 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.497 1.123 . . . . 1.0 111.033 -173.33 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 21.3 mt -62.34 -32.3 73.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.597 0.822 . . . . 1.0 109.369 -174.086 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 45.0 t -103.81 7.91 37.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 1.0 108.288 -173.087 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 20.7 t -92.09 105.37 17.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.613 1.196 . . . . 1.0 108.304 177.345 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 26.3 mm-40 -130.38 141.57 50.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.159 . . . . 1.0 110.291 176.421 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 58.22 30.1 18.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.0 110.309 -171.282 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 11.1 m 64.38 23.99 13.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 1.0 108.304 178.755 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 87.4 mttt -138.19 163.85 30.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.089 . . . . 1.0 109.28 -171.66 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 4.9 m-85 -81.84 107.03 14.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 1.0 111.002 179.648 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -66.19 161.21 22.53 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.541 1.15 . . . . 1.0 109.935 -169.487 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 17.6 ptp180 -77.84 152.5 33.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.138 . . . . 1.0 110.292 -168.139 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -66.02 131.72 46.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 109.307 -172.28 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 106.93 -23.86 26.6 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.536 1.148 . . . . 1.0 110.929 175.762 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 5.8 tppt? -68.24 136.1 53.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.515 0.774 . . . . 1.0 109.243 179.89 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.1 mm -62.85 121.89 12.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 1.0 109.324 -173.282 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.8 p -94.48 -31.73 13.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 1.0 108.3 -178.356 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -149.66 145.75 26.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 1.0 110.267 -173.291 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 18.6 mm -87.27 136.62 33.33 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 1.0 109.248 178.445 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 150.43 37.99 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.51 1.795 . . . . 1.0 111.032 171.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 9.0 ptm180 -146.54 27.42 1.11 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.552 1.158 . . . . 1.0 110.341 -175.539 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -163.61 -123.47 0.66 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.546 1.154 . . . . 1.0 110.949 -177.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -109.6 8.71 25.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.446 0.733 . . . . 1.0 109.289 -174.183 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 14.0 ptt? -104.61 155.97 36.62 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 1.0 111.033 -173.093 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 164.19 33.87 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.538 1.81 . . . . 1.0 111.025 -172.473 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -64.62 123.93 20.56 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 1.1 . . . . 1.0 109.294 172.433 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -83.52 141.11 31.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 1.0 109.265 -176.906 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.6 mtt180 -129.74 147.23 51.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 1.0 110.323 -162.391 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.7 m -64.45 153.16 39.64 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.496 1.122 . . . . 1.0 108.332 178.186 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 5.5 m -105.09 -21.66 13.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 1.0 110.408 -160.521 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 70.08 56.1 8.41 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.513 1.133 . . . . 1.0 110.933 -164.234 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 38.1 tt0 -163.27 -53.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 0.724 . . . . 1.0 110.224 -164.412 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.0 t -137.35 153.38 50.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 1.0 109.963 -145.189 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.59 -26.79 55.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.321 175.545 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 15.1 t70 -118.17 158.75 24.52 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.476 1.11 . . . . 1.0 109.255 -178.747 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.34 142.92 38.33 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.424 1.077 . . . . 1.0 108.286 -175.558 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -69.94 0.02 OUTLIER 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.458 1.767 . . . . 1.0 111.035 163.795 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 6.6 tpt85 -169.75 -52.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 1.0 110.35 -166.907 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 50.0 t80 -160.38 167.69 26.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.158 . . . . 1.0 111.001 179.466 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 57.5 t60 . . . . . 0 C--O 1.25 1.102 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.632 174.857 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 N-CA-C 110.991 -0.844 . . . . 1.0 110.991 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.37 121.91 11.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 0.79 . . . . 1.0 109.315 171.166 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 20.3 mt-10 -146.39 156.77 43.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.0 110.357 -165.201 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 77.2 m -134.11 134.65 42.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 1.0 108.351 176.593 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -82.69 -17.65 43.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 1.0 109.324 170.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 73.9 m -111.86 173.54 6.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 1.0 108.293 177.809 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 66.8 m -95.3 -10.25 30.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 1.0 110.074 172.798 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.0 m -141.02 146.22 42.59 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 1.0 109.988 -173.097 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -25.63 11.69 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.446 1.761 . . . . 1.0 110.971 172.45 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 17.1 tp10 -71.7 -22.85 61.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.415 1.072 . . . . 1.0 110.281 179.532 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 30.3 t-20 -55.62 116.44 11.98 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 1.0 109.296 178.888 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 -4.48 15.45 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.502 1.79 . . . . 1.0 110.988 -174.26 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 44.4 m -70.96 -30.38 66.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 1.0 108.275 169.636 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.1 m -110.3 148.57 31.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 1.079 . . . . 1.0 108.318 -178.205 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -75.68 144.32 41.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 1.0 109.284 158.649 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.22 -34.0 72.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 1.0 109.292 -171.296 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.7 -46.1 48.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 1.0 109.296 -169.541 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 55.2 p -88.68 -22.29 23.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 1.0 110.424 -177.907 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 70.06 26.19 4.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 1.0 108.34 179.58 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.3 ttmt -141.55 157.37 45.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.59 1.181 . . . . 1.0 109.282 -164.269 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 15.1 mt -60.6 131.11 49.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.422 1.076 . . . . 1.0 109.271 -165.602 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.436 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -77.42 -67.35 0.28 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 1.0 110.3 159.429 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.436 ' HD3' ' HB2' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.96 -170.04 0.72 Allowed 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.468 1.773 . . . . 1.0 111.026 -145.259 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.89 65.22 0.88 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.483 1.114 . . . . 1.0 110.988 162.776 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -117.98 163.06 17.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 0.786 . . . . 1.0 109.325 -170.46 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -102.2 -46.87 4.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 110.321 172.142 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.1 p -137.87 168.09 20.41 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.471 1.107 . . . . 1.0 108.342 -170.83 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.51 -41.48 1.88 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.387 1.054 . . . . 1.0 111.016 178.498 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -141.41 164.59 29.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.567 0.804 . . . . 1.0 110.287 -172.614 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.26 152.64 7.32 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.497 1.123 . . . . 1.0 110.964 -173.518 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 90.9 mt -72.51 -25.84 61.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 0.788 . . . . 1.0 109.313 -174.151 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 45.6 t -103.37 5.23 37.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 108.294 -178.653 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.3 t -94.69 94.77 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 1.0 108.251 -179.552 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 63.3 mm-40 -115.97 135.04 54.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 1.0 110.253 -179.382 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 27.6 tp60 57.81 35.42 25.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 1.0 110.252 -173.254 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 14.7 m 65.14 22.43 12.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 1.0 108.266 175.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 24.7 mtmm -142.68 163.46 32.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.477 1.111 . . . . 1.0 109.323 -172.045 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -77.18 115.39 16.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 1.0 111.0 -179.525 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.3 t -65.33 160.4 21.85 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.468 1.105 . . . . 1.0 110.026 -175.403 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 14.9 ptm180 -69.46 147.31 51.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 1.0 110.35 -171.384 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.07 127.57 33.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 1.0 109.233 -173.587 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.01 -19.94 20.15 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.497 1.123 . . . . 1.0 111.029 176.285 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 24.5 ttmt -71.02 131.5 43.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 0.738 . . . . 1.0 109.281 -178.089 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.6 mp -68.32 121.16 17.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 1.0 109.287 -172.925 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.6 p -108.22 -12.5 15.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 1.0 108.245 -173.064 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.0 ttm105 -147.3 136.74 22.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 1.0 110.305 173.108 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.1 mp -84.96 134.2 41.78 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 1.0 109.321 179.232 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 155.17 42.91 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.497 1.788 . . . . 1.0 111.002 178.58 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 34.1 ptt-85 -136.08 163.69 29.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 1.0 110.302 163.631 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 73.41 -101.7 1.19 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.46 1.1 . . . . 1.0 111.026 -178.379 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 41.4 t0 -140.21 28.66 2.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 0.786 . . . . 1.0 109.246 171.23 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 88.0 mtp -68.19 153.35 95.6 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 1.0 111.024 177.569 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.73 34.19 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.487 1.783 . . . . 1.0 110.989 166.722 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 7.8 p-10 -68.41 123.73 21.6 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 1.0 109.346 171.441 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -85.98 137.22 32.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 1.0 109.318 -179.411 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -125.39 151.83 45.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 1.0 110.252 -163.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 16.8 m -61.39 139.09 58.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.135 . . . . 1.0 108.252 172.089 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 17.4 p -90.49 -22.13 21.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.576 1.173 . . . . 1.0 110.438 173.423 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 77.69 11.31 85.57 Favored Glycine 0 CA--C 1.532 1.094 0 O-C-N 124.457 1.098 . . . . 1.0 110.954 -168.854 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.6 mm-40 -133.77 18.23 3.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 0.805 . . . . 1.0 110.394 -179.104 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 48.3 t -154.98 140.78 18.14 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.533 1.146 . . . . 1.0 109.985 -178.718 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -79.94 -21.57 43.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 1.0 109.325 175.811 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -110.36 157.68 19.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 1.0 109.315 -178.763 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.2 t -77.36 117.88 68.31 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 1.0 108.328 -179.599 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -74.43 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.411 1.743 . . . . 1.0 111.012 -179.637 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 45.8 ttp85 -170.65 -49.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 1.0 110.3 -170.413 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 32.8 t80 -160.54 170.31 21.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 1.0 110.988 175.37 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 67.8 t60 . . . . . 0 C--O 1.249 1.074 0 CA-C-O 116.963 -1.494 . . . . 1.0 109.594 177.799 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.939 -0.865 . . . . 1.0 110.939 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 33.5 mtmm -81.21 142.97 32.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 0.756 . . . . 1.0 109.343 -179.161 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.4 tm-20 -154.41 137.43 15.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 1.0 110.248 179.861 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 78.3 m -105.68 135.76 46.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 1.0 108.345 -176.298 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 91.4 m-20 -69.61 -30.21 67.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 1.0 109.293 167.397 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 72.3 m -105.23 174.25 5.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 1.0 108.276 -176.899 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 21.0 m -91.9 -17.77 24.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 1.0 110.028 176.312 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 56.1 m -143.21 148.44 44.67 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 1.0 109.982 -167.095 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -23.17 13.96 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.468 1.773 . . . . 1.0 111.005 169.92 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.3 mp0 -68.95 -24.33 64.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 1.0 110.259 176.42 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.5 t-20 -59.17 113.85 7.85 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 1.0 109.313 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -9.68 20.95 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.502 1.79 . . . . 1.0 110.991 -172.165 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 78.9 m -75.9 -16.8 59.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 1.0 108.24 174.318 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 37.6 m -116.43 156.38 26.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 1.0 108.367 175.693 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.5 t70 -83.81 146.25 28.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 1.0 109.251 162.483 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.87 -33.87 72.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 1.0 109.332 -174.427 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.47 -50.19 34.02 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.503 1.127 . . . . 1.0 109.265 -171.768 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 59.9 p -87.69 -23.06 24.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.503 1.127 . . . . 1.0 110.396 -175.136 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 68.43 28.95 5.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 1.0 108.347 179.763 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.4 ttmm -141.59 156.12 45.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.152 . . . . 1.0 109.346 -166.231 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 62.0 mt -56.83 128.29 35.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 1.0 109.319 -163.754 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.552 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.1 ttp180 -74.65 -60.92 1.21 Allowed Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 1.0 110.277 178.568 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.552 ' HD3' ' CB ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.05 -171.73 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.512 1.796 . . . . 1.0 110.967 -170.281 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.55 64.25 2.94 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.477 1.111 . . . . 1.0 111.056 161.48 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -100.44 167.48 10.35 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 0.724 . . . . 1.0 109.24 -168.506 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 74.2 mt-30 -100.31 -43.92 6.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 1.0 110.273 169.917 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 18.1 p -145.73 166.6 25.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 1.0 108.294 -170.786 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -123.06 -6.52 7.59 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.542 1.151 . . . . 1.0 110.941 171.393 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -143.41 154.58 43.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.463 0.743 . . . . 1.0 110.36 -162.34 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 108.0 150.09 15.2 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.422 1.076 . . . . 1.0 111.065 -178.848 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -60.47 -35.34 75.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 1.0 109.321 -175.254 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 22.5 m -99.46 17.22 20.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.485 1.116 . . . . 1.0 108.314 -169.028 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 19.4 t -97.81 103.74 15.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 1.0 108.307 175.081 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -124.12 137.64 54.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 1.0 110.388 178.802 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 25.7 tt0 59.05 31.57 21.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 1.0 110.351 -172.8 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.2 m 63.23 25.07 14.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 1.0 108.318 178.27 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 54.3 mtmt -140.57 166.35 24.98 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.456 1.097 . . . . 1.0 109.275 -176.706 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -72.2 124.54 25.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 1.0 111.026 178.919 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.411 ' OG ' ' N ' ' A' ' 40' ' ' ARG . 18.3 t -72.44 -179.89 3.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 1.0 109.965 -168.643 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . 0.411 ' N ' ' OG ' ' A' ' 39' ' ' SER . 63.0 ttp85 -85.33 140.58 30.68 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.521 1.138 . . . . 1.0 110.278 -168.656 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -59.07 113.64 2.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 1.0 109.298 178.838 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 107.23 -6.39 36.6 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.546 1.154 . . . . 1.0 110.964 175.067 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 2.7 tppt? -67.32 137.37 56.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 0.79 . . . . 1.0 109.324 176.717 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.6 mm -69.15 121.56 18.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 1.0 109.3 -179.13 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 17.2 p -91.84 -36.82 13.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 1.0 108.244 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 32.1 ttm105 -144.87 141.0 28.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.114 . . . . 1.0 110.329 -169.207 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 22.0 mm -84.86 134.48 41.52 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 1.0 109.326 -179.652 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 172.53 16.18 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.451 1.764 . . . . 1.0 110.947 176.754 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 39.6 ptt180 -145.45 158.49 43.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 1.0 110.278 162.728 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 76.58 -105.37 2.0 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.547 1.155 . . . . 1.0 110.964 -177.12 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.4 t0 -137.86 26.9 2.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 0.749 . . . . 1.0 109.276 174.317 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -74.32 155.59 87.77 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.137 . . . . 1.0 111.041 178.215 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 147.25 34.01 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.444 1.76 . . . . 1.0 111.01 174.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -70.68 129.72 39.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 1.0 109.264 172.218 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 42.1 m-20 -86.21 141.95 28.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 1.0 109.292 -176.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.5 mtt180 -126.61 155.32 42.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 1.0 110.324 -162.585 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 70.9 m -82.12 145.31 30.21 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.584 1.177 . . . . 1.0 108.239 172.506 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 4.3 p -84.14 -25.92 29.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 1.0 110.465 173.534 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.64 16.23 80.92 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.496 1.123 . . . . 1.0 111.038 -168.063 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.0 mm-40 -129.33 14.29 6.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.42 0.717 . . . . 1.0 110.323 175.862 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 34.2 t -154.4 138.09 16.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 1.0 110.052 -176.94 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.41 -22.69 54.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 1.0 109.213 174.256 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 22.4 t70 -93.93 160.69 14.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 1.0 109.273 172.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 5.7 t -85.64 125.6 68.75 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 1.0 108.296 169.079 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -70.12 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.548 1.815 . . . . 1.0 111.009 170.901 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 49.5 ttp85 -168.82 -54.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 1.0 110.322 179.205 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 25.0 t80 -157.99 165.26 35.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 1.0 110.947 -176.812 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 60.3 t60 . . . . . 0 C--O 1.249 1.07 0 CA-C-O 116.949 -1.501 . . . . 1.0 109.579 -178.564 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 110.966 -0.853 . . . . 1.0 110.966 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.1 ttmt 58.87 -155.66 0.35 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.549 0.794 . . . . 1.0 109.305 -165.295 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -156.05 150.16 25.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.552 1.158 . . . . 1.0 110.277 177.704 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 59.5 m -115.56 139.91 49.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 1.0 108.374 175.397 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 71.9 m-20 -81.79 -25.18 35.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 1.0 109.294 165.668 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -107.58 165.04 11.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 1.0 108.318 -177.852 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.6 m -85.94 -28.47 24.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 1.0 109.992 174.794 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.1 m -111.63 145.69 33.14 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 1.0 109.956 -173.401 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -22.4 14.92 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.555 1.818 . . . . 1.0 111.021 171.045 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -88.51 0.26 56.49 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.498 1.123 . . . . 1.0 110.273 -178.113 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 22.4 t-20 -63.48 131.82 94.96 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 1.0 109.298 179.549 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -28.62 9.05 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.462 1.769 . . . . 1.0 110.966 -173.903 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 36.0 m -69.12 -26.94 65.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.09 . . . . 1.0 108.317 -177.244 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 59.5 m -101.25 154.63 18.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.0 108.316 178.528 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -85.83 149.04 25.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 1.0 109.27 157.919 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.21 -32.52 71.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.528 1.143 . . . . 1.0 109.337 -172.569 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.95 -51.36 18.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.125 . . . . 1.0 109.267 -171.3 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 38.1 p -83.1 -23.12 33.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 1.0 110.407 -178.03 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.2 t 69.3 17.3 8.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 108.356 -179.567 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.8 mtpt -137.39 163.97 29.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 1.0 109.268 -166.109 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.2 mt -60.49 135.29 57.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 109.283 -164.578 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.464 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 14.0 mtm180 -84.16 -59.77 0.34 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 1.0 110.3 168.505 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.464 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.04 -176.93 3.14 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.463 1.77 . . . . 1.0 110.972 -160.738 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.68 63.15 1.92 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.516 1.135 . . . . 1.0 111.014 166.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -115.03 167.21 11.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.442 0.731 . . . . 1.0 109.321 -166.092 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -101.1 -50.55 3.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 1.0 110.301 178.555 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 6.4 p -137.57 171.77 13.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 1.0 108.323 -174.194 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -112.09 -41.17 1.1 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.497 1.123 . . . . 1.0 110.993 173.185 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -139.97 161.96 36.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 0.77 . . . . 1.0 110.357 -171.438 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 134.13 152.92 6.82 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.498 1.123 . . . . 1.0 111.015 -176.175 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -64.51 -31.06 72.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 0.775 . . . . 1.0 109.275 -176.504 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 34.0 t -103.43 12.27 35.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.16 . . . . 1.0 108.344 -173.747 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.3 t -106.45 123.29 47.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 1.0 108.317 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.1 150.06 38.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.516 1.135 . . . . 1.0 110.322 169.592 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 24.8 tp60 58.28 28.29 16.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 1.0 110.253 -176.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 10.3 m 63.92 24.77 13.77 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.48 1.113 . . . . 1.0 108.287 -179.529 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 56.4 mtmt -137.57 168.81 18.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 1.0 109.309 -175.935 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -83.25 138.02 33.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.181 . . . . 1.0 111.033 178.283 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.414 ' OG ' ' N ' ' A' ' 40' ' ' ARG . 20.9 t -83.22 -179.46 7.41 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.494 1.121 . . . . 1.0 110.019 179.584 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . 0.414 ' N ' ' OG ' ' A' ' 39' ' ' SER . 2.9 tmt_? -96.12 140.83 30.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 110.279 -161.085 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.46 114.97 1.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 1.0 109.323 -178.446 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 122.96 -25.3 6.46 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.514 1.134 . . . . 1.0 110.954 176.11 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.53 120.01 11.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 0.722 . . . . 1.0 109.336 -174.517 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.4 mp -57.56 120.23 3.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 1.0 109.383 -178.857 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 4.8 p -106.62 -16.23 14.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 1.0 108.275 -173.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 17.0 ttm180 -142.79 143.84 32.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.484 1.115 . . . . 1.0 110.318 178.603 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 17.5 mm -89.94 135.22 30.53 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 1.0 109.27 177.466 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 156.32 42.71 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.568 1.825 . . . . 1.0 110.967 172.29 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 8.9 ptm180 -146.43 28.79 1.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.069 . . . . 1.0 110.295 -175.671 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -170.94 -130.09 1.19 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.53 1.144 . . . . 1.0 111.014 -179.275 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 5.0 t70 -102.56 13.53 34.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 1.0 109.321 -179.754 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 12.2 ptm -91.27 156.28 43.81 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 1.0 111.029 -178.29 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 152.29 40.48 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.52 1.8 . . . . 1.0 110.991 -179.127 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -61.53 121.36 12.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.575 1.172 . . . . 1.0 109.313 168.024 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 29.2 t0 -77.79 136.3 38.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 1.0 109.26 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -118.24 157.69 26.54 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.473 1.108 . . . . 1.0 110.303 -168.824 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 13.7 m -65.04 138.59 58.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 1.0 108.281 168.711 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 6.6 p -80.83 -28.99 35.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.586 1.179 . . . . 1.0 110.319 173.197 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 83.81 6.81 86.6 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.509 1.131 . . . . 1.0 111.047 -168.086 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -134.76 21.38 3.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 0.796 . . . . 1.0 110.326 178.191 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 3.3 m -149.7 142.28 24.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 1.0 110.019 -173.796 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -89.46 -23.06 22.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.481 1.113 . . . . 1.0 109.336 171.291 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -92.46 160.55 15.02 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.566 1.166 . . . . 1.0 109.366 176.841 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.8 t -84.15 114.93 57.61 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 1.0 108.321 165.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -83.09 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.419 1.747 . . . . 1.0 110.979 -176.058 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 63.2 ttm-85 -155.47 -53.96 0.09 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.562 1.164 . . . . 1.0 110.305 -169.73 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 53.3 t80 -165.35 157.53 15.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.598 1.186 . . . . 1.0 110.959 172.897 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 15.8 t-80 . . . . . 0 C--O 1.25 1.082 0 CA-C-O 116.963 -1.494 . . . . 1.0 109.617 173.572 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 N-CA-C 111.006 -0.837 . . . . 1.0 111.006 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 39.5 ttpt -69.53 140.79 53.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 0.8 . . . . 1.0 109.371 179.328 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -154.72 149.88 26.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 1.0 110.291 177.387 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 84.0 m -141.19 138.6 33.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.57 1.169 . . . . 1.0 108.282 -179.725 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.7 m-20 -82.24 -18.39 42.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 1.0 109.275 177.199 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 22.8 m -124.3 148.14 47.64 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.518 1.136 . . . . 1.0 108.275 174.143 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 28.0 m -78.93 -29.41 44.13 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 1.0 109.96 176.312 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.4 m -109.19 143.29 27.38 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 1.0 110.017 -175.404 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.89 -22.59 14.92 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 1.0 110.998 171.231 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -76.89 -15.3 59.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 1.0 110.314 179.777 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 30.2 t-20 -61.54 116.06 18.33 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 1.0 109.3 176.827 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.04 -12.71 21.44 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.444 1.76 . . . . 1.0 110.984 -167.61 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.6 m -72.87 -25.81 61.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 1.0 108.243 177.436 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.2 m -108.8 154.16 22.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.0 108.288 -179.569 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -90.41 147.04 23.69 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.44 1.088 . . . . 1.0 109.372 160.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.23 -32.67 72.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 1.0 109.291 -174.732 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.35 -42.75 68.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 1.086 . . . . 1.0 109.257 -173.616 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 81.1 p -87.34 -28.72 22.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.433 1.083 . . . . 1.0 110.38 -175.659 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER 69.95 23.37 5.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.167 . . . . 1.0 108.268 -176.156 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.23 156.93 43.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 1.0 109.296 -161.805 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 19.0 mt -59.56 133.1 55.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 1.0 109.224 -171.187 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.474 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 13.2 mtm180 -82.91 -58.87 0.41 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 1.0 110.346 172.327 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.474 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.04 -175.01 2.15 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.526 1.803 . . . . 1.0 111.043 -162.438 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.41 62.73 1.83 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.48 1.113 . . . . 1.0 111.025 166.742 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -113.58 166.49 11.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.415 0.715 . . . . 1.0 109.287 -165.662 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 64.3 mt-30 -105.35 -49.59 3.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 1.0 110.28 178.636 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 6.3 p -135.28 166.56 22.84 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.612 1.195 . . . . 1.0 108.284 -174.71 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -111.63 -18.95 7.66 Favored Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.469 1.105 . . . . 1.0 111.038 172.756 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 39.9 mt-10 -146.19 154.58 41.92 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.564 0.802 . . . . 1.0 110.303 -167.178 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.11 153.26 7.53 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.512 1.132 . . . . 1.0 110.999 179.887 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -64.85 -34.94 79.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 0.757 . . . . 1.0 109.345 -177.604 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.2 t -100.92 8.7 42.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.429 1.081 . . . . 1.0 108.329 -173.451 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 29.3 t -92.26 97.02 10.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 1.0 108.299 179.775 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 7.5 mp0 -115.73 137.98 51.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.509 1.13 . . . . 1.0 110.293 177.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 55.51 33.27 20.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 1.0 110.296 -175.375 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 12.5 m 66.96 22.54 10.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.565 1.165 . . . . 1.0 108.228 175.463 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 42.5 mtpt -141.18 164.62 29.75 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.441 1.088 . . . . 1.0 109.337 -174.377 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -82.18 108.12 15.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 1.0 111.047 -177.688 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -59.85 159.8 8.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.455 1.097 . . . . 1.0 110.006 -175.636 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 -75.94 149.09 37.75 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.524 1.14 . . . . 1.0 110.309 -175.531 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -64.92 129.52 40.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 1.0 109.271 -177.545 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 117.53 -27.9 7.39 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.432 1.082 . . . . 1.0 110.959 179.453 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 4.5 ttpt -71.29 137.94 48.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 0.781 . . . . 1.0 109.341 179.73 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 17.7 mm -71.88 119.68 18.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 1.0 109.28 -171.197 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 25.3 p -93.14 -28.22 16.44 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.435 1.084 . . . . 1.0 108.29 -179.459 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 31.1 ttm105 -147.27 140.4 25.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.4 1.062 . . . . 1.0 110.341 -173.71 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 21.8 mm -82.85 135.66 45.28 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.578 1.173 . . . . 1.0 109.329 -179.736 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 152.92 41.44 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.538 1.809 . . . . 1.0 111.068 175.848 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.34 160.05 41.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 1.0 110.248 163.076 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 85.29 -109.09 3.27 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.531 1.145 . . . . 1.0 111.05 -174.644 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 41.4 t0 -144.15 28.46 1.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 1.0 109.276 168.637 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 6.3 ptt? -93.19 156.31 40.29 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 1.0 110.976 178.842 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 154.48 42.61 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.501 1.79 . . . . 1.0 111.013 -168.231 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -63.33 128.87 37.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.608 1.193 . . . . 1.0 109.314 169.759 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -84.06 130.47 34.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 1.138 . . . . 1.0 109.283 178.325 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.4 mtt180 -118.64 150.35 39.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 1.0 110.296 -166.732 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.53 157.24 17.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 1.0 108.299 -179.928 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 7.2 m -105.16 -11.01 16.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 1.0 110.422 -168.895 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 54.97 56.24 23.98 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.55 1.156 . . . . 1.0 110.987 -171.861 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -174.51 -46.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 0.732 . . . . 1.0 110.283 -158.847 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 35.4 p -134.39 143.78 47.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 1.0 110.048 -158.633 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -74.68 -37.68 62.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 1.0 109.337 179.404 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -91.14 152.68 20.49 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.496 1.123 . . . . 1.0 109.284 172.344 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -88.7 141.15 29.84 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 1.0 108.288 176.831 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -76.96 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.46 1.769 . . . . 1.0 111.014 176.15 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 62.5 ttm-85 -168.91 -47.21 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 1.0 110.384 -162.484 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 87.9 t80 -162.11 145.4 11.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 1.0 110.992 164.294 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 48.9 t60 . . . . . 0 C--O 1.251 1.138 0 CA-C-O 116.995 -1.479 . . . . 1.0 109.625 -179.848 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.988 -0.845 . . . . 1.0 110.988 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.1 mttm 59.38 33.24 22.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 0.765 . . . . 1.0 109.297 176.81 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.9 pt-20 -84.7 -179.2 7.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.12 . . . . 1.0 110.221 178.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.9 m -131.18 136.29 48.16 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.439 1.087 . . . . 1.0 108.329 177.336 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 67.7 m-20 -81.08 -18.21 47.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 1.0 109.325 174.263 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 37.9 m -115.19 166.2 12.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 108.33 176.477 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 17.4 m -81.51 -21.24 38.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 1.0 109.974 176.061 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.4 m -133.34 147.96 67.02 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 109.976 -174.909 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -23.61 13.66 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.532 1.806 . . . . 1.0 111.045 171.66 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 33.2 mm-40 -76.27 -13.43 60.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 1.0 110.343 -179.663 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 14.2 t-20 -60.09 121.18 57.13 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 1.0 109.299 174.539 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -8.52 20.18 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.461 1.769 . . . . 1.0 111.013 -174.283 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 76.4 m -76.26 -19.67 58.1 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 1.0 108.326 174.113 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 9.1 m -114.43 148.62 37.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 1.0 108.228 -177.695 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -70.44 139.86 51.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.416 1.072 . . . . 1.0 109.282 159.739 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.11 -34.91 73.71 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 1.0 109.294 -169.574 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -80.84 -51.54 8.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 1.0 109.245 -169.669 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 6.2 p -86.13 -15.35 41.37 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.524 1.14 . . . . 1.0 110.414 -175.728 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 72.09 24.1 3.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 1.0 108.276 167.532 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.9 ttmt -138.41 158.71 43.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.614 1.196 . . . . 1.0 109.22 -166.578 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 74.0 mt -56.67 128.63 37.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.581 1.176 . . . . 1.0 109.308 -161.063 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.558 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.5 mtp180 -72.83 -61.42 1.6 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.417 1.073 . . . . 1.0 110.342 177.286 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.558 ' HD3' ' CB ' ' A' ' 22' ' ' ARG . 18.2 Cg_endo -75.03 -168.42 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.465 1.771 . . . . 1.0 110.975 -169.835 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.46 65.24 3.42 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.493 1.12 . . . . 1.0 110.965 158.405 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -98.72 167.88 10.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.457 0.74 . . . . 1.0 109.326 -172.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.9 mt-30 -101.52 -44.24 5.66 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 1.0 110.379 172.229 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 11.3 p -144.2 168.29 20.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 1.0 108.305 -172.835 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -107.27 -46.51 1.07 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.493 1.121 . . . . 1.0 111.016 172.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 54.6 mm-40 -125.92 159.72 31.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 1.0 110.327 -167.527 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 128.08 149.75 7.13 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.537 1.148 . . . . 1.0 110.997 -176.261 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 62.7 mt -73.69 -20.19 60.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 0.77 . . . . 1.0 109.286 -174.602 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 16.7 t -105.56 4.65 30.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 1.0 108.324 -179.704 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.1 t -94.68 95.81 8.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 1.0 108.304 178.602 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 49.2 mm-40 -115.11 133.67 55.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 1.0 110.292 -178.296 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 25.8 tp60 58.39 35.73 24.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 1.0 110.213 -175.301 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 8.7 m 65.5 21.93 11.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 108.254 175.65 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 47.4 mtpt -141.68 165.26 27.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 109.293 -174.351 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 9.3 m-85 -76.79 119.37 20.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 1.0 111.035 178.668 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.3 t -64.32 163.59 12.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.541 1.151 . . . . 1.0 110.007 178.694 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -74.9 155.59 37.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 1.0 110.32 -176.065 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -64.43 136.32 56.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 1.0 109.369 178.771 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 94.98 -7.53 69.96 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.533 1.146 . . . . 1.0 111.064 170.381 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 37.2 ttmt -74.69 127.38 32.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 1.0 109.316 175.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -66.13 122.05 16.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.577 1.173 . . . . 1.0 109.27 -174.691 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.5 p -90.51 -34.93 15.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 1.0 108.341 -177.401 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.3 ttm105 -139.58 139.7 36.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 1.0 110.31 -170.333 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.5 mp -82.51 135.26 46.76 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.405 1.065 . . . . 1.0 109.326 -178.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 137.25 21.35 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.536 1.809 . . . . 1.0 111.012 174.718 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 54.7 ttm-85 -74.46 87.28 2.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.595 1.185 . . . . 1.0 110.324 170.271 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 72.11 -85.98 0.48 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.539 1.149 . . . . 1.0 111.036 171.707 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -102.04 2.61 37.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.565 0.803 . . . . 1.0 109.247 -160.726 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 88.6 mtp -82.4 158.58 66.1 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 1.0 110.926 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 144.33 30.04 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.503 1.791 . . . . 1.0 110.916 165.774 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.2 p-10 -69.78 142.26 53.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 109.357 176.013 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -91.44 140.91 29.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 1.0 109.251 175.764 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 -122.99 154.43 38.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 1.0 110.27 -164.706 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 5.2 m -74.88 155.14 37.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 1.0 108.342 170.808 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -102.74 -15.83 16.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.452 1.095 . . . . 1.0 110.453 179.143 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.82 3.11 79.27 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.564 1.165 . . . . 1.0 110.99 -169.787 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 31.5 mt-30 -127.04 6.44 6.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 0.788 . . . . 1.0 110.319 -170.006 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -144.49 144.46 31.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 1.0 110.025 -168.734 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -90.02 -41.41 11.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 1.0 109.246 175.262 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 24.9 m-20 -91.62 144.44 25.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 1.0 109.359 168.253 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 12.7 t -73.76 130.31 83.66 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.419 1.075 . . . . 1.0 108.317 -176.344 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -81.24 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.46 1.769 . . . . 1.0 111.009 170.096 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -168.11 -63.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 1.0 110.27 177.185 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 57.4 t80 -151.79 8.79 0.51 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 1.0 111.031 -176.097 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.251 1.155 0 CA-C-O 116.979 -1.486 . . . . 1.0 109.575 -155.169 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 111.012 -0.835 . . . . 1.0 111.012 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 85.8 tttt -64.86 141.5 58.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 0.756 . . . . 1.0 109.258 177.133 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 95.4 mt-10 -92.65 129.55 38.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.401 1.063 . . . . 1.0 110.331 178.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.3 m -125.37 134.98 51.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.094 . . . . 1.0 108.292 175.256 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 77.6 m-20 -79.15 -24.82 43.02 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 1.0 109.281 167.905 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 62.4 m -107.17 170.39 7.98 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.586 1.179 . . . . 1.0 108.226 -178.017 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 65.5 m -92.95 -10.32 36.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 1.0 110.0 174.139 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.0 m -141.56 148.47 50.31 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 1.0 109.962 -173.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.11 -26.02 11.14 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.511 1.795 . . . . 1.0 110.954 171.803 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 48.3 mt-10 -76.71 -14.78 59.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 1.0 110.305 -179.281 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 25.0 t-20 -56.55 119.94 32.66 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 1.0 109.306 174.014 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -12.45 21.5 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.482 1.78 . . . . 1.0 111.025 -170.649 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 52.9 m -73.19 -25.84 60.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 1.0 108.334 175.474 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.6 m -106.92 155.31 19.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 1.0 108.326 179.731 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 14.9 t70 -86.26 150.6 24.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.541 1.151 . . . . 1.0 109.262 159.9 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.69 -33.08 73.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.552 1.157 . . . . 1.0 109.295 -174.834 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.96 -42.66 63.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 1.0 109.32 -172.606 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 74.7 p -87.98 -30.13 20.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.483 1.114 . . . . 1.0 110.411 -175.209 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 69.07 15.57 8.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 1.0 108.338 -174.312 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.6 mtpt -137.71 162.67 33.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.534 1.146 . . . . 1.0 109.287 -168.259 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 17.9 mt -60.63 136.66 58.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 1.0 109.306 -163.648 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.461 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 15.1 mtm180 -84.71 -60.09 0.31 Allowed Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.501 1.126 . . . . 1.0 110.319 168.574 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.461 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.5 Cg_endo -74.99 -175.31 2.3 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.519 1.8 . . . . 1.0 111.031 -160.575 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.81 63.07 1.98 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.486 1.117 . . . . 1.0 110.974 166.411 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -113.18 166.04 11.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 0.788 . . . . 1.0 109.339 -166.634 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 61.6 mt-30 -101.0 -49.29 4.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 1.0 110.281 177.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.7 p -139.22 166.39 24.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 1.0 108.355 -173.088 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.16 -34.18 2.39 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.512 1.133 . . . . 1.0 110.974 173.046 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -136.55 166.33 23.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 0.773 . . . . 1.0 110.289 -174.18 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 130.19 146.94 6.08 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.437 1.085 . . . . 1.0 110.956 -178.407 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 17.8 mt -64.8 -27.18 68.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 0.793 . . . . 1.0 109.281 -178.12 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 17.3 t -107.39 18.57 21.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 1.0 108.241 -176.356 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 24.0 t -107.99 124.13 49.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 1.0 108.243 176.522 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -147.08 152.07 37.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 1.0 110.258 168.287 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 7.4 tt0 60.1 25.38 14.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 1.0 110.292 -173.163 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 10.1 m 63.89 23.59 13.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 1.0 108.286 -177.554 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 87.6 mttt -135.69 165.84 24.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 1.0 109.3 -174.252 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -79.14 129.34 34.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.15 . . . . 1.0 111.007 177.606 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 40.4 t -76.53 -173.28 2.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 1.0 109.932 -177.433 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 33.5 ptt85 -104.33 144.64 31.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.505 1.128 . . . . 1.0 110.282 -166.09 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -61.72 110.02 1.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 1.0 109.366 -176.581 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 140.62 -34.95 1.92 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.41 1.069 . . . . 1.0 111.042 -178.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.65 122.73 17.06 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.528 0.781 . . . . 1.0 109.242 -175.856 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -59.9 115.68 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 1.0 109.306 -179.736 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 11.0 p -103.14 -17.14 15.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 1.0 108.352 -175.069 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 14.3 ttm-85 -136.21 132.76 36.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 110.36 173.531 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.2 mp -81.09 133.7 53.8 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.12 . . . . 1.0 109.253 171.822 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 144.49 30.02 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.426 1.751 . . . . 1.0 110.954 174.161 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ptt85 -122.71 29.48 6.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 1.0 110.29 -163.859 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.37 -101.17 0.2 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.484 1.115 . . . . 1.0 111.036 178.792 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.6 p-10 -102.5 5.81 39.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 0.758 . . . . 1.0 109.379 -169.614 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 1.9 mpt? -87.34 154.43 54.2 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 1.0 111.016 -173.923 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 157.18 42.5 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.508 1.793 . . . . 1.0 110.984 165.173 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -71.18 129.16 38.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 1.0 109.277 172.92 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 55.3 t0 -82.07 132.94 35.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 1.0 109.331 172.755 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.5 mtt180 -113.37 152.45 29.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.103 . . . . 1.0 110.321 -174.025 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.6 m -51.74 141.33 17.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 1.0 108.315 177.413 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -81.26 -34.28 32.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 1.0 110.403 172.544 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 82.33 8.78 85.86 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.445 1.091 . . . . 1.0 111.025 -171.843 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 42.5 mt-30 -135.16 19.17 3.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 0.78 . . . . 1.0 110.231 179.702 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 89.0 p -162.73 136.73 6.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.493 1.121 . . . . 1.0 110.033 -175.02 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.09 -22.71 55.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 1.0 109.349 179.345 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -104.02 153.47 20.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 1.0 109.337 -176.641 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 3.5 t -78.48 129.14 75.48 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.569 1.168 . . . . 1.0 108.283 176.141 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -82.38 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.426 1.75 . . . . 1.0 111.06 -179.699 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 3.5 tmt_? -171.27 -52.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 1.0 110.329 -177.069 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 89.4 t80 -165.53 149.37 8.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 1.0 111.023 164.062 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 47.1 t60 . . . . . 0 C--O 1.25 1.13 0 CA-C-O 116.958 -1.496 . . . . 1.0 109.591 -179.542 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 110.974 -0.85 . . . . 1.0 110.974 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.4 145.2 39.24 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.394 0.703 . . . . 1.0 109.275 177.658 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 mp0 -111.37 167.08 10.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 1.0 110.261 -177.485 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 76.6 m -116.21 126.51 53.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 1.0 108.259 -177.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 68.0 m-20 -74.39 -22.58 59.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 1.0 109.295 164.824 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 79.8 m -103.41 176.76 5.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 1.0 108.326 -179.633 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 13.4 m -88.46 -21.43 24.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 1.0 110.0 170.248 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.7 m -136.17 146.67 57.34 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.591 1.182 . . . . 1.0 110.003 -172.101 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -23.85 13.4 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.498 1.788 . . . . 1.0 110.965 168.656 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 21.8 mp0 -67.43 -22.03 65.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 1.0 110.299 175.919 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 -58.73 118.61 30.15 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 1.0 109.314 178.499 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -7.11 18.89 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.62 1.853 . . . . 1.0 111.06 -175.83 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 71.8 m -74.99 -19.61 60.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 1.0 108.29 172.65 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.1 m -114.59 149.83 35.97 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.568 1.167 . . . . 1.0 108.319 -178.096 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 20.6 t70 -68.07 142.51 55.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 1.0 109.251 161.137 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.13 -34.9 75.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 1.0 109.287 -169.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.28 -52.4 6.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 1.0 109.335 -168.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 21.1 p -87.09 -16.14 36.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 1.0 110.401 -174.918 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.9 t 72.0 21.85 3.94 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 1.0 108.275 168.212 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.6 ttmt -129.49 156.42 44.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 1.0 109.299 -168.182 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 67.2 mt -56.53 125.59 22.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.17 . . . . 1.0 109.302 -161.78 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.542 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.4 mtp180 -71.31 -60.49 2.67 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 1.0 110.307 178.503 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.542 ' HD3' ' CB ' ' A' ' 22' ' ' ARG . 18.4 Cg_endo -75.03 -170.34 0.77 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.472 1.775 . . . . 1.0 110.955 -171.366 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.22 65.36 3.34 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.479 1.112 . . . . 1.0 111.027 159.256 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -99.59 168.49 9.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 0.748 . . . . 1.0 109.368 -172.412 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 66.6 mt-30 -100.74 -46.82 5.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.112 . . . . 1.0 110.283 173.369 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 14.5 p -140.1 167.55 21.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 1.0 108.342 -173.615 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.29 -42.6 1.15 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.5 1.125 . . . . 1.0 110.996 173.907 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -129.68 166.53 19.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 0.754 . . . . 1.0 110.333 -173.276 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 124.22 151.86 8.24 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.499 1.124 . . . . 1.0 111.013 -175.013 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 27.6 mt -70.99 -28.57 64.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 0.758 . . . . 1.0 109.271 -174.703 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 27.7 m -100.11 9.17 43.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 1.0 108.274 -177.306 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 17.2 t -95.77 100.0 11.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 1.0 108.332 179.461 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.9 mp0 -119.8 132.8 55.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 1.0 110.246 179.256 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.404 HE21 ' NZ ' ' A' ' 37' ' ' LYS . 8.6 tt0 58.41 35.0 24.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 1.0 110.345 -175.687 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.2 m 66.41 22.38 10.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 1.0 108.24 175.604 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.404 ' NZ ' HE21 ' A' ' 35' ' ' GLN . 36.0 mtmm -142.77 165.06 28.4 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 1.0 109.344 -173.56 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 -78.35 119.46 21.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 1.0 111.002 -178.84 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -63.04 162.28 11.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.455 1.097 . . . . 1.0 109.954 -179.442 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 19.9 ptp180 -64.96 158.15 26.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 1.0 110.287 -174.478 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.39 133.34 48.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 1.0 109.311 174.919 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 95.57 4.64 60.59 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.432 1.082 . . . . 1.0 111.0 172.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.7 114.41 17.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.762 . . . . 1.0 109.264 172.686 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -62.19 120.61 8.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.182 . . . . 1.0 109.304 -177.836 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 7.3 p -104.59 -18.18 14.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 1.0 108.327 -172.905 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 27.9 ttp-105 -143.87 145.46 32.32 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.451 1.095 . . . . 1.0 110.284 176.312 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.5 mp -89.12 135.09 31.96 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 1.0 109.255 178.604 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 139.42 24.24 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.512 1.796 . . . . 1.0 111.024 176.168 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ttt85 -90.58 91.83 8.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 1.0 110.257 165.264 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 72.63 -91.21 0.57 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.576 1.173 . . . . 1.0 111.035 170.194 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -99.83 2.39 43.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 0.752 . . . . 1.0 109.29 -149.319 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 11.8 ptp -111.8 158.54 36.34 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 1.0 110.952 179.506 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 152.89 40.94 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.611 1.848 . . . . 1.0 110.947 -177.331 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -66.17 138.75 57.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 1.0 109.247 173.88 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -88.72 135.23 33.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.159 . . . . 1.0 109.339 178.084 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -119.54 151.08 39.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 1.0 110.278 -168.405 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 99.6 m -69.97 145.81 51.58 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 1.0 108.339 163.435 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 66.5 p -98.51 -27.22 14.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 1.0 110.405 -174.593 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 87.01 -2.57 87.1 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.474 1.109 . . . . 1.0 110.985 -163.312 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -129.66 17.38 5.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 0.75 . . . . 1.0 110.304 -174.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 37.5 t -154.35 142.99 20.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.42 1.075 . . . . 1.0 110.06 -179.703 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -92.28 -19.06 22.56 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 1.0 109.266 177.467 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -108.67 143.5 37.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.162 . . . . 1.0 109.311 -178.835 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 39.0 t -63.62 104.25 0.49 Allowed Pre-proline 0 C--N 1.324 -0.536 0 O-C-N 124.496 1.122 . . . . 1.0 108.282 -176.672 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -80.09 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.509 1.794 . . . . 1.0 110.971 -167.549 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.02 -57.68 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.459 1.099 . . . . 1.0 110.329 -174.097 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 54.1 t80 -169.1 167.71 10.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 1.0 111.004 179.023 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.037 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.575 164.213 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.936 0 N-CA-C 110.975 -0.85 . . . . 1.0 110.975 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 6.4 mptt 51.63 54.96 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 0.736 . . . . 1.0 109.293 -175.65 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -128.29 136.67 51.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 1.0 110.285 -173.594 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 79.3 m -135.85 138.69 42.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 108.255 -175.043 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 72.6 m-20 -81.09 -25.18 37.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 1.0 109.266 165.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 60.3 m -107.12 174.81 5.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 1.0 108.267 -177.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 63.5 m -92.91 -12.52 30.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 1.0 110.055 177.279 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.6 m -144.42 145.93 30.87 Favored Pre-proline 0 C--N 1.326 -0.423 0 O-C-N 124.425 1.078 . . . . 1.0 109.961 -170.5 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -20.56 16.69 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.469 1.773 . . . . 1.0 110.994 168.59 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 4.3 mp0 -73.41 -17.25 61.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.409 1.068 . . . . 1.0 110.305 176.466 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 12.3 t-20 -60.45 123.71 74.97 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 1.0 109.326 176.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -9.79 20.93 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.552 1.817 . . . . 1.0 110.951 -170.526 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.6 m -80.37 -29.62 37.89 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 1.0 108.315 176.743 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.3 m -110.41 123.6 50.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 1.0 108.271 -173.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.0 t70 -59.58 145.76 43.23 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 1.0 109.327 167.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.64 -32.57 73.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 1.0 109.307 -172.321 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.84 -52.92 11.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 1.0 109.321 -171.812 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 47.4 p -86.61 -26.95 24.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 1.0 110.413 -172.673 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.7 t 69.51 23.06 6.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 1.0 108.325 -179.749 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.12 154.72 50.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 1.0 109.313 -167.308 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 23.7 mt -62.0 125.76 24.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 1.0 109.26 -166.198 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.552 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 7.3 mtm180 -70.23 -56.5 6.87 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 1.0 110.276 -171.585 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.552 ' HD3' ' CB ' ' A' ' 22' ' ' ARG . 18.6 Cg_endo -74.95 -173.86 1.72 Allowed 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.499 1.789 . . . . 1.0 111.047 176.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.64 62.69 1.93 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.516 1.135 . . . . 1.0 111.002 159.032 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -96.01 166.43 11.78 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.504 0.767 . . . . 1.0 109.231 -172.831 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 59.3 mt-30 -99.13 -53.25 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.566 1.166 . . . . 1.0 110.291 -176.498 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 12.0 p -136.15 168.56 19.16 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 1.0 108.264 -176.763 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -117.78 -14.97 6.48 Favored Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.476 1.11 . . . . 1.0 110.994 167.907 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 65.0 mm-40 -137.74 154.96 49.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 0.72 . . . . 1.0 110.363 -166.442 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 117.81 152.63 9.47 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.416 1.072 . . . . 1.0 110.971 -176.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -67.88 -31.1 70.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 0.755 . . . . 1.0 109.288 -173.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 43.9 t -99.7 10.18 41.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 1.0 108.296 -173.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 13.7 t -90.85 102.42 15.18 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.505 1.128 . . . . 1.0 108.281 179.306 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -129.39 137.24 50.81 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 1.0 110.327 -177.667 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 48.65 36.07 7.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 1.0 110.279 -166.706 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.7 m 65.77 22.58 11.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 1.0 108.246 173.18 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 53.0 mtmt -135.37 162.74 31.76 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.599 1.187 . . . . 1.0 109.289 -175.359 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -80.81 95.74 6.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 1.0 111.026 -179.085 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 t -59.58 158.67 9.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 1.0 109.986 -167.049 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 10.4 ptp180 -76.34 153.11 36.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 1.0 110.355 -162.906 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -63.79 124.14 20.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 1.0 109.284 -173.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 114.42 -22.3 13.66 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.535 1.147 . . . . 1.0 111.001 175.642 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 18.2 ttmm -76.4 133.94 39.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 0.738 . . . . 1.0 109.351 -177.253 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -66.76 124.81 22.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 1.0 109.308 -165.81 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.1 p -89.41 -37.79 14.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 1.0 108.326 178.244 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.3 ttm105 -140.17 141.37 36.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.118 . . . . 1.0 110.282 -168.713 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.0 mm -85.61 134.06 40.68 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 1.0 109.317 -179.504 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 166.27 29.56 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.539 1.81 . . . . 1.0 111.006 175.655 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 51.1 ptt85 -137.05 164.44 28.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.435 1.084 . . . . 1.0 110.337 164.467 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 71.98 -102.09 1.11 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.502 1.126 . . . . 1.0 111.007 -179.413 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.6 t70 -139.94 27.27 2.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 1.0 109.305 171.104 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 60.3 mtt -67.66 155.77 90.56 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 1.0 110.971 179.802 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 147.22 33.48 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.54 1.811 . . . . 1.0 110.957 169.521 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 12.9 p-10 -70.08 135.06 48.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 1.0 109.264 173.177 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 -89.66 139.59 30.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 1.0 109.307 176.494 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -124.79 156.18 38.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.426 1.079 . . . . 1.0 110.29 -160.833 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.2 m -71.59 162.21 29.8 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 1.0 108.257 -178.706 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 2.4 m -105.89 -14.47 15.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 1.0 110.397 -170.704 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 52.54 51.57 42.68 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.472 1.107 . . . . 1.0 111.022 -167.156 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 33.9 tt0 -166.33 -45.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 0.797 . . . . 1.0 110.273 -163.33 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.3 t -126.83 158.02 37.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 1.0 110.016 -170.662 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -78.17 -21.22 50.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 1.0 109.305 170.428 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -105.1 150.98 24.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 1.0 109.321 -176.284 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.9 t -90.07 130.53 42.01 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 1.0 108.334 179.453 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 -68.93 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.421 1.748 . . . . 1.0 110.972 171.762 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 5.2 ttt85 -168.66 -57.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 1.0 110.275 -170.861 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 40.8 t80 -162.3 163.5 28.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 1.0 110.988 -169.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 31.5 t-80 . . . . . 0 C--O 1.25 1.13 0 CA-C-O 116.957 -1.497 . . . . 1.0 109.591 175.413 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.928 0 N-CA-C 111.028 -0.829 . . . . 1.0 111.028 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 50.52 43.16 27.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 1.0 109.321 -172.021 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.3 tt0 -166.38 146.5 6.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 1.0 110.339 -165.933 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.4 m -131.46 133.75 45.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 1.0 108.287 167.301 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 84.5 m-20 -83.41 -17.42 42.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 1.0 109.269 170.76 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 82.1 m -111.82 167.79 10.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 1.0 108.313 177.258 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 7.0 m -87.73 -26.33 22.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 1.0 110.057 171.443 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.6 m -123.22 149.42 57.5 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 1.0 110.033 -174.616 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -26.83 10.53 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.537 1.809 . . . . 1.0 110.95 172.783 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 49.2 mt-10 -78.37 -12.95 60.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 1.0 110.266 -178.256 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . 0.403 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 31.8 t-20 -56.8 117.67 18.73 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 1.0 109.332 175.042 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . 0.403 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -75.06 -8.49 20.06 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.49 1.784 . . . . 1.0 111.016 -171.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 40.7 m -70.02 -29.66 66.77 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.105 . . . . 1.0 108.32 171.824 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 65.9 m -109.23 156.0 20.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 1.0 108.325 -177.362 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -82.41 145.45 29.87 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.529 1.143 . . . . 1.0 109.32 157.781 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.18 -33.52 73.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 1.0 109.279 -174.731 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.8 -46.03 63.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 1.0 109.26 -172.558 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 81.6 p -89.4 -24.45 21.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 1.0 110.375 -174.63 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.2 t 70.21 24.88 4.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 1.0 108.292 -177.645 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.12 153.85 45.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 1.0 109.275 -160.649 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.9 mt -61.83 125.17 22.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 109.278 -170.148 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.469 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 5.0 mtp85 -75.44 -60.29 1.13 Allowed Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.583 1.177 . . . . 1.0 110.281 165.928 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.469 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.0 Cg_endo -75.09 -172.17 1.19 Allowed 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.565 1.824 . . . . 1.0 110.956 -153.83 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -75.78 65.66 2.51 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.478 1.111 . . . . 1.0 111.028 162.48 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -115.8 167.56 10.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 1.0 109.313 -171.682 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 -101.56 -52.33 3.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 1.0 110.289 175.434 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 8.2 p -135.22 175.09 9.9 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.513 1.133 . . . . 1.0 108.272 -172.115 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -116.26 -48.06 0.49 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.513 1.133 . . . . 1.0 110.954 177.852 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -129.96 167.52 18.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 0.762 . . . . 1.0 110.293 -175.388 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 125.45 146.53 6.76 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.49 1.119 . . . . 1.0 111.055 -174.646 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 33.5 mt -59.98 -34.97 74.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 0.763 . . . . 1.0 109.318 -176.628 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.1 t -97.01 -0.36 47.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 1.0 108.29 -171.853 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.8 t -88.3 97.67 11.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 1.157 . . . . 1.0 108.273 178.41 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.6 mp0 -111.55 132.15 54.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 1.0 110.248 176.245 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 58.82 35.84 24.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 1.0 110.252 -179.755 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.2 m 66.07 20.07 11.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 1.0 108.281 176.93 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 64.9 mttm -136.76 163.09 31.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 1.0 109.341 -174.322 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -80.3 116.41 20.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.567 1.167 . . . . 1.0 110.997 179.054 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -65.75 161.91 19.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 1.0 109.992 -178.401 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 68.5 ttt-85 -73.86 141.38 46.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 1.0 110.271 -164.843 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.61 125.97 16.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 1.0 109.281 176.06 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 99.88 -13.59 60.6 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.43 1.081 . . . . 1.0 111.074 173.559 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 29.5 ttmt -73.99 145.97 44.2 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.474 0.749 . . . . 1.0 109.282 -179.422 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 16.3 mm -71.9 121.32 21.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 1.0 109.34 -174.613 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 28.3 p -95.34 -33.76 12.4 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 1.0 108.329 178.512 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 19.8 ttp180 -138.31 150.14 46.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.142 . . . . 1.0 110.304 -169.129 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.6 mm -92.49 132.94 30.56 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 1.0 109.316 174.446 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 136.44 20.54 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.402 1.738 . . . . 1.0 110.986 172.114 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 76.2 ttt-85 -81.76 91.36 6.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 1.0 110.318 169.35 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.34 -89.39 0.34 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.57 1.169 . . . . 1.0 111.038 176.199 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 18.2 p-10 -99.6 1.72 43.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 0.763 . . . . 1.0 109.361 -155.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 21.1 mtm -85.76 160.52 52.83 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.526 1.141 . . . . 1.0 111.0 -178.023 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 145.01 30.93 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.475 1.776 . . . . 1.0 110.99 170.063 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 6.9 p-10 -70.74 121.93 18.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 1.0 109.304 172.835 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 55.2 t0 -80.74 140.99 35.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 1.0 109.354 -176.121 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 96.6 mtt180 -127.55 147.97 50.34 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 1.0 110.305 -165.401 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 14.3 m -65.66 140.28 58.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 1.0 108.313 176.519 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -77.22 -30.89 54.86 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 1.0 110.387 167.438 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 84.07 7.28 85.56 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.546 1.154 . . . . 1.0 111.006 -171.569 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.7 mm-40 -133.0 18.42 4.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 0.738 . . . . 1.0 110.306 176.785 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.6 m -143.87 137.97 28.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 110.032 -174.563 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -81.16 -40.08 24.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 1.0 109.335 179.891 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -98.18 159.79 14.71 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.478 1.111 . . . . 1.0 109.26 167.113 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -83.48 144.08 45.54 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.51 1.131 . . . . 1.0 108.31 -177.551 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -82.03 0.0 OUTLIER 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.548 1.815 . . . . 1.0 110.969 172.69 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 2.6 tpm_? -162.51 -59.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 1.0 110.264 -168.441 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . 0.407 ' O ' ' CD2' ' A' ' 67' ' ' TYR . 74.8 t80 -158.03 10.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 1.0 110.989 168.251 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 69.1 t60 . . . . . 0 C--O 1.249 1.072 0 CA-C-O 116.992 -1.48 . . . . 1.0 109.537 -153.3 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.957 0 N-CA-C 111.015 -0.834 . . . . 1.0 111.015 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -150.32 148.85 29.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 0.737 . . . . 1.0 109.248 170.635 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -132.6 172.17 12.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 1.0 110.326 176.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 78.6 m -128.97 136.1 49.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 1.0 108.264 178.843 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 75.3 m-20 -80.6 -17.88 49.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 109.301 174.071 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -114.73 168.4 9.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.137 . . . . 1.0 108.27 174.092 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 20.8 m -94.31 -24.52 17.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 1.0 109.988 173.336 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 m -110.9 143.69 28.8 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 1.0 110.002 -175.821 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -22.76 14.63 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.427 1.751 . . . . 1.0 111.028 172.886 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 46.5 mt-10 -83.75 -7.44 59.47 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.0 110.264 -176.856 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 23.7 t-20 -63.24 122.71 77.23 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 1.0 109.341 -178.388 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.87 -14.44 21.47 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.479 1.778 . . . . 1.0 111.066 -172.047 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 38.0 m -69.14 -32.26 71.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.545 1.153 . . . . 1.0 108.317 174.592 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 33.3 m -105.23 143.15 33.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 1.0 108.3 -172.758 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 47.4 t0 -64.27 133.21 52.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 1.0 109.314 158.514 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.38 -33.73 76.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 1.0 109.303 -175.832 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.7 -59.74 2.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 1.0 109.282 -174.031 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 14.4 p -86.84 -12.58 47.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 1.0 110.424 -171.406 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.4 t 73.44 20.76 3.1 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.512 1.133 . . . . 1.0 108.357 167.652 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -134.95 159.76 40.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.566 1.166 . . . . 1.0 109.334 -167.429 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.2 mt -62.46 127.38 31.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 1.0 109.284 -172.545 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.452 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -75.89 -62.0 0.8 Allowed Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 1.0 110.31 164.15 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.452 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.92 -171.79 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.438 1.757 . . . . 1.0 111.068 -151.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.67 64.55 0.85 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.486 1.116 . . . . 1.0 110.95 164.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -123.15 155.99 35.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 0.789 . . . . 1.0 109.338 -169.136 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.9 mm100 -105.57 -33.47 8.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.588 1.18 . . . . 1.0 110.316 -177.809 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 14.1 p -146.9 173.53 12.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 1.0 108.294 -176.686 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -114.84 -50.46 0.48 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.094 . . . . 1.0 110.955 173.21 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 36.3 mt-10 -132.28 166.13 22.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 0.771 . . . . 1.0 110.285 -171.65 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 125.5 148.77 7.32 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.461 1.101 . . . . 1.0 110.976 -171.707 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -56.36 -40.43 74.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 0.761 . . . . 1.0 109.308 -176.142 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 47.9 m -100.29 16.22 25.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 1.0 108.295 -170.341 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 27.4 t -102.59 113.92 27.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 1.0 108.32 174.609 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -133.94 141.93 47.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.094 . . . . 1.0 110.274 175.089 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 37.0 mt-30 55.73 33.6 21.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 1.0 110.271 -174.229 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.6 m 64.41 21.44 12.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.583 1.177 . . . . 1.0 108.359 176.13 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 51.5 mtpt -138.12 165.25 27.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.093 . . . . 1.0 109.318 -176.193 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.3 m-85 -75.6 137.38 40.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 1.0 110.937 -179.367 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 t -71.68 162.98 28.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 1.0 110.015 -179.14 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 38.6 ptt180 -77.68 159.82 28.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 1.0 110.257 177.912 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.73 131.81 46.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 1.0 109.274 -178.594 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 99.85 -8.97 59.91 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.479 1.112 . . . . 1.0 111.033 166.569 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 25.4 ttpt -68.66 143.05 54.9 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.475 0.75 . . . . 1.0 109.288 177.861 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 17.5 mm -73.98 122.93 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.408 1.068 . . . . 1.0 109.284 -175.839 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 14.7 p -91.77 -37.39 13.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 108.246 179.539 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.1 ttm105 -145.49 141.07 27.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.394 1.059 . . . . 1.0 110.279 -169.728 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 23.7 mm -83.76 135.66 42.74 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 1.0 109.273 -178.169 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 138.26 22.89 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.479 1.779 . . . . 1.0 111.027 174.144 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 78.0 ttt180 -76.89 94.23 3.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 1.0 110.342 168.31 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.29 -89.02 0.33 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.454 1.096 . . . . 1.0 111.013 171.803 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 31.1 t70 -104.04 3.26 33.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.474 0.75 . . . . 1.0 109.294 -161.281 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 61.5 mtt -78.78 159.29 74.21 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 1.0 111.04 179.813 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 143.49 28.97 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.579 1.831 . . . . 1.0 110.99 169.164 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 13.5 p-10 -72.87 128.66 36.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.414 1.071 . . . . 1.0 109.265 174.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -88.34 142.56 27.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 1.0 109.322 -178.618 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 94.1 mtt180 -128.76 159.49 35.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.162 . . . . 1.0 110.258 -161.792 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 86.0 m -82.68 146.36 29.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 1.0 108.296 171.336 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 1.8 p -81.62 -25.59 35.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 1.0 110.368 177.713 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.4 19.55 79.69 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.549 1.156 . . . . 1.0 111.007 -160.121 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 2.9 tp-100 -142.42 26.66 1.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 0.752 . . . . 1.0 110.336 -178.792 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 47.3 t -163.17 157.91 21.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.582 1.176 . . . . 1.0 109.999 178.679 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -94.29 -15.71 24.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 1.0 109.31 170.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -118.59 140.34 50.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 1.0 109.227 -177.875 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.2 t -70.53 125.53 92.02 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 1.0 108.351 -176.113 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.91 -69.28 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.488 1.783 . . . . 1.0 111.009 173.384 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.1 ttm180 -170.64 -55.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.533 1.145 . . . . 1.0 110.271 -174.79 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -158.46 166.49 32.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.109 . . . . 1.0 111.021 -175.634 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 86.4 t60 . . . . . 0 C--O 1.251 1.136 0 CA-C-O 117.003 -1.475 . . . . 1.0 109.528 176.479 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.971 0 N-CA-C 110.993 -0.843 . . . . 1.0 110.993 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 13.7 ptpt -62.24 143.14 57.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 0.741 . . . . 1.0 109.335 177.304 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 74.8 tt0 -156.85 140.5 15.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.565 1.166 . . . . 1.0 110.283 -179.655 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 80.3 m -141.24 136.17 31.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.378 1.049 . . . . 1.0 108.342 171.223 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 72.5 m-20 -85.84 -16.81 37.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 1.0 109.315 173.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.9 m -118.38 165.8 13.43 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.615 1.197 . . . . 1.0 108.27 176.395 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.2 m -91.7 -29.62 16.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.572 1.17 . . . . 1.0 109.982 171.665 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.2 m -111.53 145.55 32.84 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 1.0 109.986 -173.219 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -24.68 12.57 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.455 1.766 . . . . 1.0 111.016 170.803 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 49.7 mt-10 -78.09 -12.84 60.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.098 . . . . 1.0 110.3 -178.382 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 31.4 t-20 -59.29 118.57 31.53 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 1.0 109.346 175.359 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -14.19 21.27 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.578 1.83 . . . . 1.0 110.98 -170.239 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.8 m -73.54 -26.64 60.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 1.0 108.257 177.268 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 55.7 m -107.56 153.15 23.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.409 1.068 . . . . 1.0 108.243 -178.466 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.9 t70 -91.02 144.83 25.25 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.551 1.157 . . . . 1.0 109.261 160.497 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.8 -33.65 74.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 1.0 109.357 -171.86 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.32 -40.47 70.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 1.0 109.337 -170.929 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.4 p -94.72 -23.88 17.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 1.0 110.425 -176.017 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.7 t 71.61 17.84 5.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.153 . . . . 1.0 108.298 177.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.2 ttmt -137.6 162.04 34.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 1.0 109.3 -167.025 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 16.8 mt -60.36 135.21 57.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 1.0 109.306 -170.625 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.454 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 11.6 mtm180 -84.27 -60.33 0.32 Allowed Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 1.0 110.341 171.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.454 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.1 Cg_endo -75.03 -172.0 1.14 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.58 1.831 . . . . 1.0 111.013 -160.828 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.57 62.8 1.15 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.497 1.123 . . . . 1.0 110.935 166.805 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -116.09 159.71 21.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 1.0 109.315 -166.059 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.2 mm100 -110.47 -37.57 5.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 1.0 110.306 -177.633 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.9 p -137.91 165.18 27.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 1.0 108.331 -178.916 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.76 -21.29 6.84 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.507 1.129 . . . . 1.0 110.986 176.617 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 89.7 mt-10 -145.79 155.1 42.71 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.498 0.763 . . . . 1.0 110.271 -164.382 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 123.63 149.76 7.84 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.456 1.098 . . . . 1.0 110.998 -176.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -66.56 -32.96 74.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 0.725 . . . . 1.0 109.264 -178.392 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.7 t -98.06 8.77 44.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 1.0 108.263 -175.219 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.1 t -93.56 85.76 5.0 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.465 1.103 . . . . 1.0 108.286 177.863 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 38.2 mt-10 -115.09 128.81 56.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 1.0 110.321 -172.527 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 12.0 tt0 61.93 31.17 18.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 1.0 110.349 -164.552 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.7 m 65.44 25.64 11.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.09 . . . . 1.0 108.331 174.241 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 46.3 mtpt -141.88 162.7 34.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 1.0 109.334 -172.82 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.7 m-85 -79.93 99.1 7.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 1.0 111.005 -176.516 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -71.6 161.72 30.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.11 . . . . 1.0 110.027 -170.461 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 18.2 ptt-85 -95.19 159.0 15.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 1.0 110.323 -156.425 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.03 116.87 5.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 1.0 109.311 -170.714 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.27 -14.84 23.1 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 1.0 110.952 173.12 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 28.5 ttmt -79.35 137.63 37.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 0.768 . . . . 1.0 109.295 173.809 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -72.53 126.87 33.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 1.0 109.248 -166.912 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.2 p -89.03 -37.08 15.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 1.0 108.337 179.34 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 30.8 ttp-105 -144.17 143.28 31.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 1.0 110.344 -172.36 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.2 mp -91.52 136.71 26.42 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.087 . . . . 1.0 109.257 -175.065 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.92 176.98 9.17 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.487 1.783 . . . . 1.0 111.034 178.241 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 25.6 ptt-85 -130.2 29.05 4.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 1.0 110.285 -167.644 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.77 -122.2 1.11 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.155 . . . . 1.0 111.074 179.432 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 34.3 p-10 -93.56 4.68 53.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 1.0 109.288 -179.535 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 53.4 mmm -68.65 154.8 94.17 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 1.0 111.005 177.815 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 143.91 29.86 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.459 1.768 . . . . 1.0 111.006 -179.831 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -71.07 139.32 50.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 1.0 109.326 176.134 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -87.75 142.13 28.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 1.0 109.334 177.896 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.9 mtt180 -125.9 157.16 38.39 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.564 1.165 . . . . 1.0 110.312 -161.338 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.3 m -78.16 171.67 14.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 1.0 108.346 -177.815 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 4.1 m -106.13 -19.65 13.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.16 . . . . 1.0 110.385 -165.358 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 59.33 51.66 57.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.502 1.126 . . . . 1.0 110.996 -162.732 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -169.25 -49.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.498 0.763 . . . . 1.0 110.28 -164.699 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 16.4 m -126.29 163.24 23.65 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 1.0 110.042 -151.847 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -97.37 -32.63 11.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.127 . . . . 1.0 109.335 173.819 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 10.3 p-10 -86.24 144.59 27.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 1.0 109.251 171.436 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 8.3 t -86.3 134.33 38.66 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.418 1.074 . . . . 1.0 108.292 178.325 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.88 -76.58 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.442 1.759 . . . . 1.0 111.087 166.652 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 1.1 tmt_? -165.16 -60.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 1.0 110.312 175.242 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -147.32 161.39 41.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 1.0 110.954 -170.176 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.25 1.099 0 CA-C-O 117.033 -1.461 . . . . 1.0 109.623 175.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.982 -0.847 . . . . 1.0 110.982 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 36.9 mmtm -75.06 118.53 18.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 0.764 . . . . 1.0 109.373 166.75 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.4 mm-40 -97.49 118.68 34.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 1.0 110.33 -170.405 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 85.6 m -85.21 132.35 34.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.095 . . . . 1.0 108.261 -171.688 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.2 m-20 -81.93 -10.49 59.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.452 1.095 . . . . 1.0 109.274 179.048 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.4 m -127.13 164.3 21.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 1.0 108.277 171.524 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.4 m -87.0 -33.51 19.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 1.0 109.945 169.354 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 75.0 m -108.39 144.1 28.8 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 1.0 110.007 -170.591 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -23.83 13.33 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.531 1.806 . . . . 1.0 110.975 171.524 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -75.74 -17.77 59.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 1.0 110.239 -179.448 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 34.3 t-20 -60.22 115.46 13.37 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 1.0 109.256 176.787 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -5.35 16.66 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.589 1.836 . . . . 1.0 110.981 -170.804 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 34.3 m -73.7 -31.23 63.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 1.0 108.326 172.634 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 93.3 m -115.05 145.36 42.38 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 1.0 108.332 -174.838 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -83.81 152.51 24.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.439 1.087 . . . . 1.0 109.313 164.834 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.03 -34.98 73.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 1.0 109.326 -178.181 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.86 -39.08 69.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.434 1.084 . . . . 1.0 109.241 -172.162 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 77.7 p -87.42 -30.41 20.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 1.0 110.433 -178.156 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.1 t 69.68 16.66 7.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 1.0 108.263 -172.379 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 31.6 mtmt -148.37 164.7 33.31 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.553 1.158 . . . . 1.0 109.312 -162.401 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.8 mt -62.11 132.12 51.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 1.0 109.312 -163.55 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.439 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -77.99 -66.95 0.28 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 1.0 110.315 162.118 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.439 ' HD3' ' HB2' ' A' ' 22' ' ' ARG . 18.4 Cg_endo -74.95 -168.83 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.457 1.767 . . . . 1.0 111.025 -146.504 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.18 64.16 0.75 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.464 1.103 . . . . 1.0 111.026 163.333 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -122.18 161.29 23.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 0.777 . . . . 1.0 109.302 -168.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 15.8 mm100 -111.54 -39.25 4.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.47 1.106 . . . . 1.0 110.308 -179.377 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 19.8 p -135.08 163.26 30.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 1.0 108.257 -177.323 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.13 -40.45 2.1 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.453 1.095 . . . . 1.0 111.027 177.221 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 84.0 mt-10 -138.67 158.71 43.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 0.762 . . . . 1.0 110.351 -173.888 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 147.28 170.23 15.36 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.551 1.157 . . . . 1.0 110.983 176.111 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -76.53 -32.09 58.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 0.742 . . . . 1.0 109.279 179.369 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 51.4 t -104.24 5.86 35.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 1.0 108.332 -174.795 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 37.8 t -91.9 91.03 7.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.552 1.157 . . . . 1.0 108.347 -174.076 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 20.7 mt-10 -115.41 138.0 51.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 1.0 110.361 -179.509 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 55.97 32.23 19.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.0 110.287 -170.826 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 24.8 m 64.19 27.41 13.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 1.0 108.261 176.117 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 53.8 mtmt -141.04 153.52 45.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.411 1.069 . . . . 1.0 109.253 -176.434 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 95.0 m-85 -67.37 105.62 1.84 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 1.0 111.011 173.513 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.1 t -69.92 164.6 23.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 109.954 -171.134 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 25.0 mmt85 -76.41 138.69 40.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.354 -162.48 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.07 119.37 8.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 1.0 109.279 -172.005 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 125.24 -31.32 4.28 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.52 1.138 . . . . 1.0 110.982 -175.29 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.53 132.14 45.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.443 0.731 . . . . 1.0 109.241 179.592 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -63.33 123.15 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.398 1.061 . . . . 1.0 109.303 -173.005 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 6.9 p -92.92 -35.15 13.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 108.273 177.781 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 18.1 ttm180 -138.32 141.57 39.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.623 1.202 . . . . 1.0 110.294 -164.734 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 21.5 mm -88.7 133.53 35.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 1.0 109.258 177.757 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.91 -178.49 4.18 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.483 1.781 . . . . 1.0 110.961 175.315 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 50.4 ptt85 -141.91 162.43 35.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 1.0 110.336 164.663 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 71.44 -102.56 1.12 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.522 1.139 . . . . 1.0 110.988 -179.059 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 21.6 t70 -140.44 26.18 2.17 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 0.781 . . . . 1.0 109.247 170.826 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 25.9 mmt -70.95 157.24 90.76 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 1.0 111.039 -179.319 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 145.85 32.2 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.474 1.776 . . . . 1.0 111.006 177.621 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.3 p-10 -69.98 144.92 52.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 1.0 109.314 175.711 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 48.6 t0 -88.08 145.05 26.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 1.0 109.339 172.073 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.6 mtt180 -126.83 150.4 49.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.122 . . . . 1.0 110.33 -167.793 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -59.68 157.66 11.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 108.366 -172.848 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 21.7 m -103.06 -14.19 16.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 110.37 -175.862 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 64.02 37.47 94.64 Favored Glycine 0 CA--C 1.531 1.082 0 O-C-N 124.589 1.18 . . . . 1.0 110.983 -178.821 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 6.3 tm0? -166.79 -49.51 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 1.0 110.341 -170.054 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 6.7 t -118.57 149.9 40.56 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.543 1.152 . . . . 1.0 110.004 -167.117 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -93.37 -35.55 12.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.497 1.123 . . . . 1.0 109.26 -163.748 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 14.7 p-10 -69.0 148.91 49.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 1.0 109.336 155.169 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.19 141.91 24.22 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 1.0 108.242 168.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -79.03 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.218 0 O-C-N 124.519 1.8 . . . . 1.0 110.942 174.012 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 22.0 tpp85 -163.12 -50.93 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.571 1.169 . . . . 1.0 110.262 -164.514 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 28.7 t80 -161.27 163.37 30.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.177 . . . . 1.0 110.96 171.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.056 0 CA-C-O 117.046 -1.454 . . . . 1.0 109.579 171.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.018 -0.833 . . . . 1.0 111.018 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 14.0 mptt -89.7 11.38 20.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 0.744 . . . . 1.0 109.331 160.745 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -151.72 155.17 37.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 1.0 110.32 168.938 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 72.0 m -126.17 142.63 51.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.396 1.06 . . . . 1.0 108.343 170.161 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.1 m-20 -83.17 -18.08 40.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 1.0 109.247 176.492 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 38.0 m -124.11 152.55 42.61 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.47 1.106 . . . . 1.0 108.29 174.682 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 6.2 m -91.0 -19.98 22.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 1.0 109.972 175.851 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 72.0 m -110.63 143.48 28.27 Favored Pre-proline 0 C--N 1.326 -0.425 0 O-C-N 124.556 1.16 . . . . 1.0 109.986 -179.513 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -24.06 13.15 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.455 1.766 . . . . 1.0 111.038 170.773 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -71.41 -22.5 61.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 1.0 110.347 -179.708 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 33.3 t-20 -58.51 116.39 14.95 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 1.0 109.272 -177.462 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -11.97 21.41 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.469 1.773 . . . . 1.0 111.04 -170.705 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.9 m -70.05 -27.67 64.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 1.0 108.275 176.631 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.4 m -110.72 151.62 27.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 1.0 108.31 -174.593 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.7 t70 -65.6 139.77 58.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 1.0 109.315 160.593 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -65.91 -34.14 77.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 1.0 109.268 -168.456 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -84.83 -52.49 5.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 1.0 109.285 -170.824 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' THR . . . . . 0.5 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 5.0 p -92.07 -2.68 56.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 1.0 110.371 -170.8 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.5 ' SG ' ' O ' ' A' ' 18' ' ' THR . 31.7 p 54.17 32.48 16.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 1.0 108.288 165.562 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.21 154.5 48.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 1.0 109.276 -177.842 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 20.0 mt -59.97 133.63 56.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 1.0 109.32 -169.848 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.458 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 9.0 mtm180 -83.88 -60.04 0.34 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 1.0 110.247 171.18 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.458 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.1 Cg_endo -75.02 -172.37 1.24 Allowed 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.544 1.812 . . . . 1.0 110.999 -161.394 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.94 63.89 1.59 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.489 1.118 . . . . 1.0 110.996 163.914 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.52 163.18 13.96 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 0.764 . . . . 1.0 109.253 -170.125 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.4 mt-30 -101.92 -47.24 4.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 1.0 110.257 175.392 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.7 p -138.12 164.94 27.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 1.0 108.293 -172.596 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -108.21 -31.71 3.46 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.539 1.149 . . . . 1.0 111.036 176.266 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -142.04 161.67 37.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 1.0 110.307 -172.176 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 129.15 150.76 7.19 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.435 1.084 . . . . 1.0 111.011 -176.455 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 95.1 mt -63.8 -35.83 81.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 0.794 . . . . 1.0 109.303 -177.069 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . 0.538 ' SG ' ' SG ' ' A' ' 45' ' ' CYS . 66.2 m -94.42 3.08 55.63 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 1.0 108.329 -173.012 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 23.7 t -91.38 95.53 10.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 1.0 108.314 -175.631 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.4 mt-10 -112.69 134.07 54.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 110.265 179.692 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 36.0 mt-30 55.77 36.01 26.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 1.0 110.304 -175.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 11.4 m 66.12 19.55 11.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 1.0 108.345 175.47 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 52.6 mtmt -137.44 167.1 22.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 1.0 109.314 -177.103 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -78.0 131.54 37.42 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.571 1.169 . . . . 1.0 110.994 179.276 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 18.2 p -60.38 167.55 2.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 1.0 109.985 -177.559 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 7.2 ppt_? -71.51 161.18 31.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 1.0 110.237 167.595 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -80.99 124.45 29.16 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.497 1.123 . . . . 1.0 109.308 -172.379 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 106.87 -2.77 35.84 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.454 1.096 . . . . 1.0 111.01 176.118 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 9.2 tppt? -65.33 121.19 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 0.733 . . . . 1.0 109.322 173.498 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -62.05 123.52 14.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.607 1.192 . . . . 1.0 109.303 177.598 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . 0.993 ' SG ' ' SG ' ' A' ' 57' ' ' CYS . 7.0 m -85.02 -44.28 13.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 1.0 108.28 172.819 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 36.3 ttm105 -139.87 136.16 33.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 1.0 110.305 -157.799 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 20.3 mm -82.8 133.73 48.42 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 1.0 109.249 -177.055 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 174.54 12.61 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.454 1.765 . . . . 1.0 110.998 175.335 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 50.6 ptt85 -138.73 162.18 35.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 1.0 110.374 163.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.86 -103.02 1.13 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.487 1.117 . . . . 1.0 111.025 -178.768 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -139.27 27.24 2.34 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.534 0.785 . . . . 1.0 109.33 171.335 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 64.5 mmm -70.35 157.12 90.72 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 1.0 110.992 179.619 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 144.17 30.21 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.498 1.789 . . . . 1.0 111.007 177.592 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 8.6 p-10 -71.4 135.2 47.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 1.0 109.344 174.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -83.54 131.74 34.97 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.525 1.141 . . . . 1.0 109.257 -179.519 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -126.06 146.04 50.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.098 . . . . 1.0 110.334 -166.805 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . 0.993 ' SG ' ' SG ' ' A' ' 45' ' ' CYS . 80.7 m -75.01 144.66 42.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 108.27 174.879 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 7.3 p -86.29 -25.12 25.65 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.495 1.122 . . . . 1.0 110.387 173.009 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 80.1 6.3 89.23 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.556 1.16 . . . . 1.0 110.98 -167.441 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 51.4 mt-30 -113.6 4.66 16.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 0.779 . . . . 1.0 110.32 -179.303 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 59.3 p -154.5 132.06 11.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 1.0 109.989 -170.794 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -75.53 -24.2 56.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 1.0 109.333 -176.674 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 50.1 t0 -96.97 161.45 13.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 1.0 109.281 165.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -87.97 133.24 37.76 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 1.0 108.3 178.891 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -73.58 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.586 1.835 . . . . 1.0 111.006 176.488 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.8 ttm180 -169.41 -53.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 1.0 110.306 -165.858 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 41.9 t80 -165.2 166.66 18.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 1.0 110.951 -178.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 86.2 t60 . . . . . 0 C--O 1.249 1.035 0 CA-C-O 116.966 -1.492 . . . . 1.0 109.597 176.031 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.002 -0.839 . . . . 1.0 111.002 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.56 132.6 53.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 0.757 . . . . 1.0 109.305 164.623 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -150.65 158.08 43.73 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.565 1.166 . . . . 1.0 110.292 -166.59 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 72.0 m -139.05 138.13 36.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.0 108.311 178.415 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 88.4 m-20 -76.7 -21.99 54.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 1.0 109.246 177.828 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -121.84 157.73 30.46 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.533 1.146 . . . . 1.0 108.293 176.401 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 2.5 m -87.72 -29.28 21.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 1.0 110.04 175.873 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.8 m -109.36 145.15 31.26 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.53 1.144 . . . . 1.0 110.023 -173.275 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.94 -22.45 14.94 Favored 'Trans proline' 0 C--N 1.359 1.099 0 O-C-N 124.451 1.764 . . . . 1.0 111.017 171.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 29.1 mm-40 -80.48 -11.81 59.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 1.0 110.373 -177.877 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 26.6 t-20 -62.07 116.79 24.03 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 1.0 109.314 177.56 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -13.26 21.63 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.473 1.775 . . . . 1.0 110.997 -168.446 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.2 m -74.27 -25.24 59.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 1.0 108.341 177.869 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 21.0 m -109.36 149.34 29.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 1.0 108.302 -174.124 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 17.5 t70 -65.38 139.64 58.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 1.0 109.333 161.5 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.99 -35.46 80.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 1.0 109.329 -169.215 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.89 -42.93 15.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 1.0 109.336 -169.187 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' THR . . . . . 0.491 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 2.6 p -103.9 -1.65 27.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.084 . . . . 1.0 110.436 -170.411 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . 0.491 ' SG ' ' O ' ' A' ' 18' ' ' THR . 30.4 p 53.89 32.68 15.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 1.0 108.27 164.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.41 153.15 51.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 1.0 109.269 -177.448 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.4 mt -62.4 132.61 53.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 1.0 109.372 -168.572 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . 0.482 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 11.7 mtm180 -81.77 -58.1 0.49 Allowed Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 1.0 110.332 173.298 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' PRO . . . . . 0.482 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.4 Cg_endo -74.94 -175.07 2.17 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.451 1.764 . . . . 1.0 110.986 -163.117 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.95 62.92 1.64 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.491 1.119 . . . . 1.0 110.991 167.023 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -113.75 163.68 14.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 0.753 . . . . 1.0 109.322 -165.143 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.1 mt-30 -103.78 -46.35 4.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 1.0 110.261 177.238 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.9 p -139.93 164.55 29.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.416 1.073 . . . . 1.0 108.302 -171.908 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.78 -15.78 8.44 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.117 . . . . 1.0 111.026 174.08 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 91.7 mt-10 -147.61 155.21 41.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 0.725 . . . . 1.0 110.329 -166.27 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 123.74 150.99 8.1 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.598 1.187 . . . . 1.0 111.056 -179.158 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -67.51 -29.44 68.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 0.767 . . . . 1.0 109.352 -174.01 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.7 t -101.12 8.47 42.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 1.0 108.273 -175.01 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.3 t -94.4 107.32 19.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 1.0 108.246 179.676 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 38.0 mt-10 -129.46 137.67 50.99 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.577 1.173 . . . . 1.0 110.315 -179.4 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 56.04 33.54 22.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 1.0 110.295 -171.632 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 17.2 m 64.6 23.9 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 1.0 108.244 175.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 42.3 mtpt -140.35 168.12 20.55 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.109 . . . . 1.0 109.322 -176.205 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -79.57 117.68 20.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 1.0 111.02 178.145 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.2 t -68.71 167.41 15.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 1.0 110.001 177.54 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.55 153.78 21.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 1.0 110.281 -172.872 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -58.93 130.8 48.77 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 1.0 109.251 -179.011 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 108.78 -24.96 20.56 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 1.0 111.038 174.073 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.8 135.91 53.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 0.76 . . . . 1.0 109.315 -177.813 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.2 mm -64.46 117.62 5.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 1.0 109.254 -173.925 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.5 p -92.31 -31.63 15.3 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 1.0 108.339 -179.505 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 22.0 ttm105 -140.11 140.94 36.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 1.0 110.295 -174.306 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.3 mm -84.96 134.63 40.97 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 1.0 109.327 175.768 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 140.85 25.83 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.402 1.738 . . . . 1.0 111.003 174.899 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 67.5 ttt-85 -91.9 118.42 30.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 1.0 110.359 161.759 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 80.05 -130.21 9.64 Favored Glycine 0 CA--C 1.531 1.083 0 O-C-N 124.469 1.106 . . . . 1.0 111.005 174.441 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.8 t70 -106.35 10.47 31.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.581 0.812 . . . . 1.0 109.3 -165.253 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 16.4 ptm -81.51 157.37 70.13 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 1.0 110.973 174.639 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.84 34.51 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.562 1.822 . . . . 1.0 110.985 -169.9 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.7 p-10 -69.05 135.76 51.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 1.0 109.342 172.303 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 20.7 t0 -86.65 142.0 28.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 1.0 109.329 177.33 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.4 mtt180 -125.25 148.24 48.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 1.0 110.26 -165.098 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.2 m -63.37 145.14 56.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.102 . . . . 1.0 108.341 -175.829 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 1.2 m -86.56 -22.53 26.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 1.0 110.373 179.858 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 69.81 14.04 69.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.504 1.127 . . . . 1.0 110.994 -174.113 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -136.93 13.21 3.12 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 0.775 . . . . 1.0 110.273 -170.244 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.9 t -168.74 151.68 5.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 1.0 110.033 -166.12 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -80.09 -20.73 44.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.092 . . . . 1.0 109.239 174.287 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -123.18 154.38 38.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 1.0 109.269 -173.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -91.76 142.44 26.63 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 1.0 108.366 -172.669 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.86 -76.67 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.482 1.78 . . . . 1.0 111.0 174.459 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 5.9 tmm_? -165.36 -49.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.448 1.093 . . . . 1.0 110.284 -166.605 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 69.9 t80 -155.81 140.74 17.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 1.0 110.929 161.354 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 82.1 t60 . . . . . 0 C--O 1.249 1.066 0 CA-C-O 116.989 -1.482 . . . . 1.0 109.615 -172.668 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.8 tt0 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.254 -0.276 . . . . 1.0 110.254 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 62.8 m -121.58 145.85 47.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.563 1.164 . . . . 1.0 108.275 -169.781 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -95.79 -15.49 22.52 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.435 1.085 . . . . 1.0 109.358 167.554 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 17.4 m -115.66 167.85 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 1.0 108.254 178.312 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 5.9 m -93.64 -27.45 16.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 1.0 110.019 172.553 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.5 m -109.61 140.89 22.6 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 1.0 109.991 -173.24 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -18.44 18.87 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.473 1.775 . . . . 1.0 111.013 170.119 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.1 mp0 -78.59 -12.2 60.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 1.0 110.284 177.497 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -62.49 131.03 93.84 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 109.32 -175.857 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -28.5 9.05 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.431 1.753 . . . . 1.0 110.961 -175.446 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 22.2 m -65.32 -33.88 77.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 1.0 108.342 -177.38 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 81.2 m -98.4 148.39 23.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 1.0 108.368 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -79.3 150.44 31.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.338 1.024 . . . . 1.0 109.337 157.611 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.86 -35.62 77.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.436 1.085 . . . . 1.0 109.295 -176.675 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.14 -48.67 50.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 1.0 109.302 -172.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 64.2 p -78.64 -32.29 47.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 1.0 110.453 -178.951 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 70.37 18.28 6.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 1.0 108.352 -170.776 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.0 ttpt -140.46 154.75 46.74 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.453 1.096 . . . . 1.0 109.257 -160.335 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 15.4 mt -58.1 125.7 24.28 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.513 1.133 . . . . 1.0 109.279 -167.78 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.48 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.5 OUTLIER -74.42 -59.33 1.63 Allowed Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.425 1.078 . . . . 1.0 110.321 164.056 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.48 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.0 -176.77 3.04 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.488 1.783 . . . . 1.0 111.035 -155.243 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.91 63.03 2.02 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.522 1.139 . . . . 1.0 110.986 167.081 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -118.05 168.22 10.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 0.764 . . . . 1.0 109.303 -166.119 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 65.3 mt-30 -103.98 -49.89 3.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 1.0 110.347 178.878 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 10.5 p -137.79 171.2 14.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 1.0 108.326 -173.246 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.15 -42.65 0.89 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.564 1.165 . . . . 1.0 111.021 178.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 32.9 mt-10 -140.11 160.87 38.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 0.748 . . . . 1.0 110.291 -175.045 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 134.94 150.16 6.02 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 1.0 110.952 -170.356 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 62.8 mt -70.17 -25.27 63.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 0.749 . . . . 1.0 109.297 -172.921 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 25.1 t -106.93 7.61 30.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 1.0 108.323 -177.486 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.5 t -95.03 99.54 11.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 1.0 108.267 -179.665 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 57.2 mm-40 -121.35 135.97 55.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.562 1.164 . . . . 1.0 110.261 179.866 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.35 33.95 20.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.385 1.053 . . . . 1.0 110.255 -174.534 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 25.5 m 62.37 23.3 13.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 1.0 108.297 179.229 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 83.1 mttt -138.68 164.73 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 1.0 109.368 -171.901 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 7.2 m-85 -80.16 113.21 18.16 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.518 1.136 . . . . 1.0 110.996 178.201 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -63.89 163.19 12.37 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.506 1.129 . . . . 1.0 109.984 -175.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.5 ptm180 -72.99 158.74 34.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.625 1.203 . . . . 1.0 110.325 -175.473 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.13 132.16 46.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 1.0 109.258 179.401 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 103.98 -16.46 50.39 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.517 1.136 . . . . 1.0 110.965 169.654 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 14.4 ttmm -69.1 142.69 54.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 1.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 21.6 mm -71.21 119.71 18.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 1.0 109.255 -174.883 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.9 p -95.39 -29.96 14.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 1.0 108.364 179.676 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 21.9 ttm105 -139.2 138.23 36.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 1.0 110.323 -176.356 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.427 ' HA ' ' HD3' ' A' ' 48' ' ' PRO . 3.4 mp -86.43 132.56 42.56 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 1.0 109.308 172.816 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 48' ' ' PRO . . . . . 0.427 ' HD3' ' HA ' ' A' ' 47' ' ' ILE . 18.3 Cg_endo -74.92 174.2 13.17 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.428 1.752 . . . . 1.0 111.005 -179.114 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 33.6 ptt-85 -145.52 147.82 32.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 1.0 110.313 164.865 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 66.74 -119.0 11.33 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.538 1.149 . . . . 1.0 111.005 -174.308 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 12.1 p-10 -106.38 5.95 29.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 0.795 . . . . 1.0 109.303 -167.231 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -75.4 150.08 84.63 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.396 1.06 . . . . 1.0 110.946 -172.772 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 152.87 41.07 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.506 1.792 . . . . 1.0 111.013 170.112 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -73.03 138.23 45.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 1.0 109.263 172.717 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 42.9 t0 -86.83 143.14 27.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 1.0 109.335 177.539 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.8 mtt180 -126.91 147.64 50.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 1.0 110.266 -168.676 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.2 m -64.36 140.96 58.92 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.573 1.17 . . . . 1.0 108.278 177.119 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -73.66 -35.09 65.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.58 1.175 . . . . 1.0 110.397 167.847 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 75.87 18.85 79.36 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.459 1.099 . . . . 1.0 111.01 -164.273 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -140.6 23.49 2.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.598 0.823 . . . . 1.0 110.254 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 45.4 t -163.22 151.27 13.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 1.0 109.974 -179.689 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -82.73 -26.63 31.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 1.0 109.228 174.866 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 17.7 t70 -105.64 153.58 21.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 1.0 109.242 175.396 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.99 138.91 34.76 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 1.0 108.252 179.289 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -77.88 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.507 1.793 . . . . 1.0 110.982 174.588 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 62.6 ttm-85 -155.05 -55.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 1.0 110.296 -161.595 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 67' ' ' TYR . . . . . 0.42 ' CG ' ' O ' ' A' ' 67' ' ' TYR . 81.7 t80 -151.49 4.69 0.44 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 1.0 110.997 178.162 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 7.9 t-80 . . . . . 0 C--O 1.25 1.085 0 CA-C-O 116.994 -1.479 . . . . 1.0 109.634 -126.966 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 110.307 -0.257 . . . . 1.0 110.307 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.1 m -117.72 142.04 47.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.564 1.165 . . . . 1.0 108.284 176.51 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -85.9 -23.3 27.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 1.0 109.283 161.787 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 69.7 m -105.71 179.22 4.33 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.607 1.192 . . . . 1.0 108.304 -178.559 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 7.9 m -94.51 -19.78 20.23 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.451 1.094 . . . . 1.0 110.019 170.518 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 49.1 m -130.67 147.46 66.15 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 1.0 110.051 -175.475 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -25.37 12.1 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.55 1.816 . . . . 1.0 111.049 173.696 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.1 mm-40 -79.88 -11.09 59.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 1.0 110.317 -178.053 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -57.63 121.92 52.39 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 1.0 109.287 173.678 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -7.0 18.73 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.492 1.785 . . . . 1.0 111.016 -174.152 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 35.8 m -73.38 -27.04 61.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 1.0 108.277 170.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 67.5 m -115.1 146.88 40.89 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 1.0 108.264 -175.006 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -74.83 148.26 40.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 1.0 109.296 161.533 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.0 -34.59 71.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 1.0 109.281 -172.834 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.68 -45.34 53.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 1.0 109.24 -170.651 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 73.0 p -82.75 -32.2 27.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.163 . . . . 1.0 110.419 179.824 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 3.9 t 72.13 16.99 5.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 1.0 108.261 -172.035 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 45.6 mtmt -133.04 164.93 25.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 1.0 109.258 -169.698 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.0 mt -59.54 134.03 56.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 1.0 109.35 -163.823 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.441 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -78.53 -67.53 0.25 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 1.0 110.305 155.42 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.449 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.0 Cg_endo -75.03 -170.3 0.76 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.478 1.778 . . . . 1.0 111.007 -144.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.21 65.27 0.96 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.53 1.144 . . . . 1.0 111.014 162.437 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.449 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -120.95 159.47 25.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 0.742 . . . . 1.0 109.328 -171.685 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.1 mm100 -104.81 -35.87 7.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.412 1.07 . . . . 1.0 110.321 -178.586 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.5 p -145.12 172.77 12.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 1.0 108.266 179.546 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -103.94 -53.56 0.84 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.501 1.125 . . . . 1.0 110.963 169.903 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -143.11 168.49 19.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.793 . . . . 1.0 110.306 -168.593 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 130.58 151.54 7.14 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.53 1.144 . . . . 1.0 111.0 -165.921 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 33.2 mt -64.05 -28.56 69.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 0.737 . . . . 1.0 109.316 -172.422 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 34.9 t -109.65 12.19 24.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 1.0 108.229 -174.158 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.0 t -101.86 117.02 33.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 1.0 108.385 175.89 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 55.8 mt-10 -135.78 142.93 44.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.422 1.076 . . . . 1.0 110.353 173.577 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.56 32.63 20.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.582 1.176 . . . . 1.0 110.302 -177.329 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.0 m 63.4 22.79 13.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 1.0 108.266 178.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -140.11 166.95 23.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 1.0 109.313 -172.836 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -82.23 123.99 29.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.414 1.071 . . . . 1.0 110.953 178.451 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 t -64.65 165.82 9.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 1.0 110.051 -178.326 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 94.4 mtt-85 -74.84 152.18 38.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.132 . . . . 1.0 110.266 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.95 134.68 48.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 1.0 109.247 -176.524 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 100.64 -12.63 59.62 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.542 1.151 . . . . 1.0 110.942 173.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 13.0 ttpp -67.8 127.71 33.82 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.51 0.771 . . . . 1.0 109.277 174.926 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -61.64 121.61 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.0 109.369 -179.07 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.3 p -89.42 -35.82 15.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 1.0 108.349 -177.528 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -147.41 146.2 29.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.32 -168.119 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 20.8 mm -87.1 136.78 33.46 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.398 1.061 . . . . 1.0 109.305 -174.55 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 141.76 26.94 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.539 1.81 . . . . 1.0 110.979 174.146 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 45.6 ttt180 -71.33 81.41 0.75 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 1.0 110.249 168.596 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.96 -87.06 0.38 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.467 1.104 . . . . 1.0 110.936 172.444 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.7 p-10 -98.28 4.84 48.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.558 0.799 . . . . 1.0 109.263 -161.115 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -83.26 159.72 61.43 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 1.0 111.068 177.56 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 142.51 28.29 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.48 1.779 . . . . 1.0 111.004 168.475 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -69.84 141.33 53.26 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.471 1.107 . . . . 1.0 109.372 177.616 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -91.6 142.02 28.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 1.0 109.337 177.77 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -124.89 156.55 37.74 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 1.0 110.299 -164.305 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.6 m -73.64 139.33 45.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 1.0 108.314 174.616 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -80.66 -27.71 37.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 1.0 110.358 170.367 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.27 10.62 78.86 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 1.0 110.994 -170.918 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 19.6 mt-30 -125.3 7.79 7.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.441 0.73 . . . . 1.0 110.343 -178.794 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 64.8 p -155.41 143.12 19.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 1.0 109.971 -170.331 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -82.58 -32.79 28.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 1.0 109.278 -178.914 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -87.11 153.7 21.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 1.0 109.283 168.917 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 5.8 t -83.31 130.09 58.04 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 1.0 108.298 172.24 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -70.66 0.02 OUTLIER 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.478 1.778 . . . . 1.0 111.023 171.53 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.74 -50.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 1.0 110.292 -175.697 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 13.7 t80 -158.22 161.42 37.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 1.0 110.993 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 1.4 t60 . . . . . 0 C--O 1.25 1.08 0 CA-C-O 117.038 -1.458 . . . . 1.0 109.597 -172.961 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.4 mp0 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.34 -0.244 . . . . 1.0 110.34 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.9 m -115.13 138.74 50.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 1.0 108.261 -177.07 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.7 m-20 -73.42 -25.62 60.61 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.439 1.087 . . . . 1.0 109.335 170.938 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 56.4 m -109.52 169.42 8.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.582 1.176 . . . . 1.0 108.35 179.497 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 m -80.41 -27.27 38.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 1.0 110.004 172.118 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.8 m -130.65 148.97 72.2 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 1.0 110.003 -169.616 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -25.37 11.85 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.466 1.771 . . . . 1.0 111.043 169.757 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -72.75 -17.25 61.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 1.0 110.271 178.929 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 18.2 t-20 -57.41 119.83 35.38 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 1.0 109.313 175.391 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -9.79 20.99 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.585 1.834 . . . . 1.0 110.978 -170.681 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 36.0 m -74.13 -28.05 61.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 1.0 108.373 173.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 10.0 m -106.19 143.23 34.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.083 . . . . 1.0 108.32 -174.021 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 43.1 t0 -63.31 134.44 55.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 1.0 109.259 159.344 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.86 -34.62 78.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 1.0 109.273 -175.908 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.86 -58.88 3.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 1.0 109.328 -173.828 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 14.1 p -87.59 -13.31 43.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 1.0 110.365 -171.47 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 70.59 25.24 4.23 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 1.0 108.298 169.877 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -137.48 159.48 41.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.144 . . . . 1.0 109.248 -169.729 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.9 mt -62.1 127.92 33.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 1.0 109.266 -170.523 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.458 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -75.23 -61.72 0.94 Allowed Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.567 1.167 . . . . 1.0 110.344 163.511 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.458 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.98 -175.24 2.26 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.457 1.767 . . . . 1.0 111.031 -152.313 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.79 63.72 1.2 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.501 1.126 . . . . 1.0 111.0 165.938 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.31 164.36 16.42 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 0.775 . . . . 1.0 109.295 -168.138 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 34.4 mt-30 -105.68 -43.03 5.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 1.0 110.306 179.547 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 19.8 p -141.18 175.62 9.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 1.0 108.288 -175.121 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -120.75 -50.21 0.27 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.536 1.148 . . . . 1.0 111.035 170.808 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -119.29 166.73 12.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.413 0.714 . . . . 1.0 110.353 -169.452 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 113.93 146.86 9.51 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.526 1.141 . . . . 1.0 110.981 -172.516 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 27.7 mt -67.66 -26.89 66.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.433 0.725 . . . . 1.0 109.337 -171.461 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 35.7 t -100.26 7.11 44.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 1.0 108.324 -174.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.2 t -95.76 109.46 21.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 1.0 108.292 175.565 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.2 mt-10 -127.66 135.65 50.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 1.0 110.366 177.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 28.1 tp60 58.85 34.64 23.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.108 . . . . 1.0 110.364 -175.642 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 16.9 m 63.94 23.39 13.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.397 1.061 . . . . 1.0 108.215 176.894 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -139.76 166.63 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 1.0 109.289 -176.07 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.1 m-85 -79.2 118.85 21.53 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.471 1.107 . . . . 1.0 110.992 177.725 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 t -62.21 163.87 7.7 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.589 1.181 . . . . 1.0 110.017 -178.333 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 53.4 ptt85 -67.61 156.29 37.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 1.0 110.29 -178.743 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -66.56 136.59 55.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 1.0 109.269 175.326 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 102.73 -10.8 56.1 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.531 1.145 . . . . 1.0 110.979 169.406 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 10.1 tppt? -71.36 116.84 12.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 0.764 . . . . 1.0 109.29 177.546 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -58.98 117.42 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 1.0 109.344 178.607 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.0 p -106.76 -13.24 15.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 1.0 108.305 -171.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 28.5 ttm105 -149.24 142.02 24.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 1.0 110.307 176.437 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 12.0 mm -88.26 137.59 30.9 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 1.0 109.33 175.608 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 167.89 26.05 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.437 1.756 . . . . 1.0 110.962 171.363 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 30.9 ptt180 -147.42 30.01 0.93 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 1.0 110.263 -176.239 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -173.52 -131.56 1.41 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 1.0 110.951 -177.628 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -99.27 10.4 41.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 0.735 . . . . 1.0 109.305 -178.704 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 24.8 mmt -83.04 155.5 67.4 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 1.0 111.024 179.627 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 162.38 37.11 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.516 1.798 . . . . 1.0 111.029 177.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -69.21 125.83 27.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.457 1.098 . . . . 1.0 109.335 171.536 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -76.58 124.76 28.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.142 . . . . 1.0 109.304 178.431 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 81.1 mtt180 -110.2 156.59 20.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.464 1.103 . . . . 1.0 110.278 -173.051 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.2 m -65.21 133.2 51.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 1.0 108.3 167.655 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 3.0 p -77.7 -33.86 52.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.395 1.059 . . . . 1.0 110.43 171.236 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 95.19 -26.55 18.71 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.496 1.122 . . . . 1.0 111.035 -169.55 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -101.65 15.99 27.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 0.774 . . . . 1.0 110.319 -179.111 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 9.3 m -139.12 137.36 36.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.0 110.042 -175.153 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -80.94 -28.06 35.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.551 1.157 . . . . 1.0 109.29 170.725 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 23.1 t70 -95.73 156.78 16.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 109.279 178.561 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 8.3 t -78.6 114.36 42.71 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 1.0 108.319 167.416 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.94 -80.24 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.52 1.8 . . . . 1.0 110.955 -175.52 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -161.68 -55.86 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 1.0 110.332 -161.501 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 62.4 t80 -166.4 158.3 13.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 111.034 174.686 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 13.6 t-80 . . . . . 0 C--O 1.25 1.119 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.569 174.445 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.6 tp10 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.35 -0.241 . . . . 1.0 110.35 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 80.7 m -124.31 139.39 53.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.133 . . . . 1.0 108.299 -172.477 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.5 m-20 -83.94 -23.69 31.01 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.507 1.129 . . . . 1.0 109.287 162.563 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 67.2 m -103.05 176.4 5.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 108.298 -178.786 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 19.5 m -89.55 -17.52 28.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.168 . . . . 1.0 110.027 172.653 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 62.9 m -140.9 149.4 56.05 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 1.0 110.029 -170.533 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -24.64 12.7 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.453 1.765 . . . . 1.0 111.007 171.766 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 42.3 mm-40 -79.61 -11.41 59.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 1.0 110.272 -179.769 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -57.65 123.54 63.27 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 1.0 109.257 173.902 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 -13.83 21.29 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.529 1.805 . . . . 1.0 111.01 -170.956 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.8 m -74.37 -25.58 59.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 1.0 108.284 176.099 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 52.8 m -106.72 153.86 21.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.0 108.264 -179.235 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -82.36 148.0 28.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 1.0 109.325 160.022 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.22 -33.27 73.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.46 1.1 . . . . 1.0 109.277 -172.01 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.76 -49.01 33.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 1.0 109.361 -171.757 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 75.9 p -82.12 -33.13 29.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 1.0 110.422 -177.26 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.8 t 70.3 23.32 5.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 1.0 108.371 -170.687 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.09 154.42 47.48 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.522 1.139 . . . . 1.0 109.324 -169.149 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.4 mt -58.38 132.79 54.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.165 . . . . 1.0 109.292 -169.257 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.487 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 14.5 mtm180 -83.0 -58.62 0.41 Allowed Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.125 . . . . 1.0 110.338 170.397 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.487 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.2 Cg_endo -75.04 -175.84 2.58 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.509 1.794 . . . . 1.0 110.974 -162.349 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.6 62.69 1.91 Allowed Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.599 1.187 . . . . 1.0 110.998 167.068 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.467 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -115.59 164.83 13.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 0.744 . . . . 1.0 109.321 -165.947 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.5 mm100 -107.85 -41.15 5.06 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.486 1.116 . . . . 1.0 110.306 -176.124 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 8.8 p -141.29 171.96 13.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 1.0 108.269 179.866 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -112.27 -44.46 0.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.508 1.13 . . . . 1.0 110.977 170.827 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -127.53 166.47 17.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 0.747 . . . . 1.0 110.335 -171.923 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 124.87 147.98 7.23 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.497 1.123 . . . . 1.0 111.033 -173.33 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 21.3 mt -62.34 -32.3 73.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.597 0.822 . . . . 1.0 109.369 -174.086 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 45.0 t -103.81 7.91 37.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 1.0 108.288 -173.087 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 20.7 t -92.09 105.37 17.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.613 1.196 . . . . 1.0 108.304 177.345 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 26.3 mm-40 -130.38 141.57 50.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.159 . . . . 1.0 110.291 176.421 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 58.22 30.1 18.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.0 110.309 -171.282 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 11.1 m 64.38 23.99 13.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 1.0 108.304 178.755 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 87.4 mttt -138.19 163.85 30.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.089 . . . . 1.0 109.28 -171.66 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 4.9 m-85 -81.84 107.03 14.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 1.0 111.002 179.648 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -66.19 161.21 22.53 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.541 1.15 . . . . 1.0 109.935 -169.487 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 17.6 ptp180 -77.84 152.5 33.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.138 . . . . 1.0 110.292 -168.139 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -66.02 131.72 46.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 109.307 -172.28 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 106.93 -23.86 26.6 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.536 1.148 . . . . 1.0 110.929 175.762 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 5.8 tppt? -68.24 136.1 53.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.515 0.774 . . . . 1.0 109.243 179.89 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.1 mm -62.85 121.89 12.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 1.0 109.324 -173.282 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.8 p -94.48 -31.73 13.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 1.0 108.3 -178.356 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -149.66 145.75 26.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 1.0 110.267 -173.291 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 18.6 mm -87.27 136.62 33.33 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 1.0 109.248 178.445 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 150.43 37.99 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.51 1.795 . . . . 1.0 111.032 171.929 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 9.0 ptm180 -146.54 27.42 1.11 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.552 1.158 . . . . 1.0 110.341 -175.539 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -163.61 -123.47 0.66 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.546 1.154 . . . . 1.0 110.949 -177.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -109.6 8.71 25.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.446 0.733 . . . . 1.0 109.289 -174.183 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 14.0 ptt? -104.61 155.97 36.62 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 1.0 111.033 -173.093 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 164.19 33.87 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.538 1.81 . . . . 1.0 111.025 -172.473 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -64.62 123.93 20.56 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 1.1 . . . . 1.0 109.294 172.433 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -83.52 141.11 31.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 1.0 109.265 -176.906 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.6 mtt180 -129.74 147.23 51.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 1.0 110.323 -162.391 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.7 m -64.45 153.16 39.64 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.496 1.122 . . . . 1.0 108.332 178.186 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 5.5 m -105.09 -21.66 13.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 1.0 110.408 -160.521 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 70.08 56.1 8.41 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.513 1.133 . . . . 1.0 110.933 -164.234 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 38.1 tt0 -163.27 -53.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 0.724 . . . . 1.0 110.224 -164.412 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.0 t -137.35 153.38 50.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 1.0 109.963 -145.189 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.59 -26.79 55.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.321 175.545 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 15.1 t70 -118.17 158.75 24.52 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.476 1.11 . . . . 1.0 109.255 -178.747 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.34 142.92 38.33 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.424 1.077 . . . . 1.0 108.286 -175.558 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -69.94 0.02 OUTLIER 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.458 1.767 . . . . 1.0 111.035 163.795 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 6.6 tpt85 -169.75 -52.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 1.0 110.35 -166.907 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 50.0 t80 -160.38 167.69 26.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.158 . . . . 1.0 111.001 179.466 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 57.5 t60 . . . . . 0 C--O 1.25 1.102 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.632 174.857 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 20.3 mt-10 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.357 -0.238 . . . . 1.0 110.357 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 77.2 m -134.11 134.65 42.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 1.0 108.351 176.593 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -82.69 -17.65 43.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 1.0 109.324 170.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 73.9 m -111.86 173.54 6.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 1.0 108.293 177.809 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 66.8 m -95.3 -10.25 30.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 1.0 110.074 172.798 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.0 m -141.02 146.22 42.59 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 1.0 109.988 -173.097 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -25.63 11.69 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.446 1.761 . . . . 1.0 110.971 172.45 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 17.1 tp10 -71.7 -22.85 61.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.415 1.072 . . . . 1.0 110.281 179.532 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 30.3 t-20 -55.62 116.44 11.98 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 1.0 109.296 178.888 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 -4.48 15.45 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.502 1.79 . . . . 1.0 110.988 -174.26 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.402 ' O ' ' HA ' ' A' ' 21' ' ' LEU . 44.4 m -70.96 -30.38 66.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 1.0 108.275 169.636 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.1 m -110.3 148.57 31.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 1.079 . . . . 1.0 108.318 -178.205 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -75.68 144.32 41.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 1.0 109.284 158.649 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.22 -34.0 72.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 1.0 109.292 -171.296 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.7 -46.1 48.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 1.0 109.296 -169.541 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 55.2 p -88.68 -22.29 23.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 1.0 110.424 -177.907 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 70.06 26.19 4.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 1.0 108.34 179.58 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.3 ttmt -141.55 157.37 45.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.59 1.181 . . . . 1.0 109.282 -164.269 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.402 ' HA ' ' O ' ' A' ' 13' ' ' CYS . 15.1 mt -60.6 131.11 49.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.422 1.076 . . . . 1.0 109.271 -165.602 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.436 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -77.42 -67.35 0.28 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 1.0 110.3 159.429 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.488 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.3 Cg_endo -74.96 -170.04 0.72 Allowed 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.468 1.773 . . . . 1.0 111.026 -145.259 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.89 65.22 0.88 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.483 1.114 . . . . 1.0 110.988 162.776 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.488 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -117.98 163.06 17.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 0.786 . . . . 1.0 109.325 -170.46 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -102.2 -46.87 4.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 110.321 172.142 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.1 p -137.87 168.09 20.41 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.471 1.107 . . . . 1.0 108.342 -170.83 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.51 -41.48 1.88 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.387 1.054 . . . . 1.0 111.016 178.498 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -141.41 164.59 29.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.567 0.804 . . . . 1.0 110.287 -172.614 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.26 152.64 7.32 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.497 1.123 . . . . 1.0 110.964 -173.518 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 90.9 mt -72.51 -25.84 61.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 0.788 . . . . 1.0 109.313 -174.151 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 45.6 t -103.37 5.23 37.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 108.294 -178.653 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.3 t -94.69 94.77 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 1.0 108.251 -179.552 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 63.3 mm-40 -115.97 135.04 54.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 1.0 110.253 -179.382 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 27.6 tp60 57.81 35.42 25.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 1.0 110.252 -173.254 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 14.7 m 65.14 22.43 12.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 1.0 108.266 175.926 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 24.7 mtmm -142.68 163.46 32.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.477 1.111 . . . . 1.0 109.323 -172.045 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -77.18 115.39 16.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 1.0 111.0 -179.525 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.3 t -65.33 160.4 21.85 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.468 1.105 . . . . 1.0 110.026 -175.403 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 14.9 ptm180 -69.46 147.31 51.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 1.0 110.35 -171.384 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.07 127.57 33.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 1.0 109.233 -173.587 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.01 -19.94 20.15 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.497 1.123 . . . . 1.0 111.029 176.285 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 24.5 ttmt -71.02 131.5 43.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 0.738 . . . . 1.0 109.281 -178.089 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.6 mp -68.32 121.16 17.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 1.0 109.287 -172.925 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.6 p -108.22 -12.5 15.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 1.0 108.245 -173.064 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.0 ttm105 -147.3 136.74 22.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 1.0 110.305 173.108 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.1 mp -84.96 134.2 41.78 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 1.0 109.321 179.232 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 155.17 42.91 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.497 1.788 . . . . 1.0 111.002 178.58 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 34.1 ptt-85 -136.08 163.69 29.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 1.0 110.302 163.631 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 73.41 -101.7 1.19 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.46 1.1 . . . . 1.0 111.026 -178.379 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 41.4 t0 -140.21 28.66 2.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 0.786 . . . . 1.0 109.246 171.23 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 88.0 mtp -68.19 153.35 95.6 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 1.0 111.024 177.569 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.73 34.19 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.487 1.783 . . . . 1.0 110.989 166.722 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 7.8 p-10 -68.41 123.73 21.6 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 1.0 109.346 171.441 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -85.98 137.22 32.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 1.0 109.318 -179.411 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -125.39 151.83 45.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 1.0 110.252 -163.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 16.8 m -61.39 139.09 58.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.135 . . . . 1.0 108.252 172.089 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 17.4 p -90.49 -22.13 21.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.576 1.173 . . . . 1.0 110.438 173.423 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 77.69 11.31 85.57 Favored Glycine 0 CA--C 1.532 1.094 0 O-C-N 124.457 1.098 . . . . 1.0 110.954 -168.854 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.6 mm-40 -133.77 18.23 3.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 0.805 . . . . 1.0 110.394 -179.104 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 48.3 t -154.98 140.78 18.14 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.533 1.146 . . . . 1.0 109.985 -178.718 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -79.94 -21.57 43.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 1.0 109.325 175.811 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -110.36 157.68 19.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 1.0 109.315 -178.763 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.2 t -77.36 117.88 68.31 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 1.0 108.328 -179.599 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -74.43 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.411 1.743 . . . . 1.0 111.012 -179.637 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 45.8 ttp85 -170.65 -49.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 1.0 110.3 -170.413 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 32.8 t80 -160.54 170.31 21.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 1.0 110.988 175.37 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 67.8 t60 . . . . . 0 C--O 1.249 1.074 0 CA-C-O 116.963 -1.494 . . . . 1.0 109.594 177.799 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.4 tm-20 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.248 -0.278 . . . . 1.0 110.248 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 78.3 m -105.68 135.76 46.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 1.0 108.345 -176.298 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 91.4 m-20 -69.61 -30.21 67.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 1.0 109.293 167.397 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 72.3 m -105.23 174.25 5.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 1.0 108.276 -176.899 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 21.0 m -91.9 -17.77 24.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 1.0 110.028 176.312 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 56.1 m -143.21 148.44 44.67 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 1.0 109.982 -167.095 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -23.17 13.96 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.468 1.773 . . . . 1.0 111.005 169.92 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.3 mp0 -68.95 -24.33 64.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 1.0 110.259 176.42 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.5 t-20 -59.17 113.85 7.85 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 1.0 109.313 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -9.68 20.95 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.502 1.79 . . . . 1.0 110.991 -172.165 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 78.9 m -75.9 -16.8 59.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 1.0 108.24 174.318 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 37.6 m -116.43 156.38 26.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 1.0 108.367 175.693 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.5 t70 -83.81 146.25 28.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 1.0 109.251 162.483 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.87 -33.87 72.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 1.0 109.332 -174.427 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.47 -50.19 34.02 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.503 1.127 . . . . 1.0 109.265 -171.768 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 59.9 p -87.69 -23.06 24.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.503 1.127 . . . . 1.0 110.396 -175.136 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 68.43 28.95 5.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 1.0 108.347 179.763 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.4 ttmm -141.59 156.12 45.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.152 . . . . 1.0 109.346 -166.231 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 62.0 mt -56.83 128.29 35.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 1.0 109.319 -163.754 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.553 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.1 ttp180 -74.65 -60.92 1.21 Allowed Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 1.0 110.277 178.568 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.688 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.3 Cg_endo -75.05 -171.73 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.512 1.796 . . . . 1.0 110.967 -170.281 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.55 64.25 2.94 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.477 1.111 . . . . 1.0 111.056 161.48 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.688 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -100.44 167.48 10.35 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 0.724 . . . . 1.0 109.24 -168.506 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 74.2 mt-30 -100.31 -43.92 6.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 1.0 110.273 169.917 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 18.1 p -145.73 166.6 25.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 1.0 108.294 -170.786 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -123.06 -6.52 7.59 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.542 1.151 . . . . 1.0 110.941 171.393 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -143.41 154.58 43.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.463 0.743 . . . . 1.0 110.36 -162.34 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 108.0 150.09 15.2 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.422 1.076 . . . . 1.0 111.065 -178.848 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -60.47 -35.34 75.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 1.0 109.321 -175.254 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 22.5 m -99.46 17.22 20.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.485 1.116 . . . . 1.0 108.314 -169.028 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 19.4 t -97.81 103.74 15.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 1.0 108.307 175.081 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -124.12 137.64 54.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 1.0 110.388 178.802 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 25.7 tt0 59.05 31.57 21.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 1.0 110.351 -172.8 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.2 m 63.23 25.07 14.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 1.0 108.318 178.27 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 54.3 mtmt -140.57 166.35 24.98 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.456 1.097 . . . . 1.0 109.275 -176.706 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -72.2 124.54 25.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 1.0 111.026 178.919 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' SER . . . . . 0.411 ' OG ' ' N ' ' A' ' 40' ' ' ARG . 18.3 t -72.44 -179.89 3.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 1.0 109.965 -168.643 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' ARG . . . . . 0.411 ' N ' ' OG ' ' A' ' 39' ' ' SER . 63.0 ttp85 -85.33 140.58 30.68 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.521 1.138 . . . . 1.0 110.278 -168.656 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -59.07 113.64 2.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 1.0 109.298 178.838 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 107.23 -6.39 36.6 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.546 1.154 . . . . 1.0 110.964 175.067 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 2.7 tppt? -67.32 137.37 56.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 0.79 . . . . 1.0 109.324 176.717 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.6 mm -69.15 121.56 18.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 1.0 109.3 -179.13 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 17.2 p -91.84 -36.82 13.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 1.0 108.244 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 32.1 ttm105 -144.87 141.0 28.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.114 . . . . 1.0 110.329 -169.207 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 22.0 mm -84.86 134.48 41.52 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 1.0 109.326 -179.652 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 172.53 16.18 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.451 1.764 . . . . 1.0 110.947 176.754 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 39.6 ptt180 -145.45 158.49 43.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 1.0 110.278 162.728 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 76.58 -105.37 2.0 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.547 1.155 . . . . 1.0 110.964 -177.12 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.4 t0 -137.86 26.9 2.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 0.749 . . . . 1.0 109.276 174.317 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -74.32 155.59 87.77 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.137 . . . . 1.0 111.041 178.215 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 147.25 34.01 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.444 1.76 . . . . 1.0 111.01 174.923 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -70.68 129.72 39.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 1.0 109.264 172.218 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 42.1 m-20 -86.21 141.95 28.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 1.0 109.292 -176.939 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.5 mtt180 -126.61 155.32 42.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 1.0 110.324 -162.585 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 70.9 m -82.12 145.31 30.21 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.584 1.177 . . . . 1.0 108.239 172.506 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 4.3 p -84.14 -25.92 29.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 1.0 110.465 173.534 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.64 16.23 80.92 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.496 1.123 . . . . 1.0 111.038 -168.063 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.0 mm-40 -129.33 14.29 6.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.42 0.717 . . . . 1.0 110.323 175.862 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 34.2 t -154.4 138.09 16.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 1.0 110.052 -176.94 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.41 -22.69 54.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 1.0 109.213 174.256 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 22.4 t70 -93.93 160.69 14.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 1.0 109.273 172.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 5.7 t -85.64 125.6 68.75 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 1.0 108.296 169.079 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -70.12 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.548 1.815 . . . . 1.0 111.009 170.901 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 49.5 ttp85 -168.82 -54.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 1.0 110.322 179.205 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 25.0 t80 -157.99 165.26 35.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 1.0 110.947 -176.812 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 60.3 t60 . . . . . 0 C--O 1.249 1.07 0 CA-C-O 116.949 -1.501 . . . . 1.0 109.579 -178.564 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.277 -0.268 . . . . 1.0 110.277 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 59.5 m -115.56 139.91 49.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 1.0 108.374 175.397 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 71.9 m-20 -81.79 -25.18 35.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 1.0 109.294 165.668 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -107.58 165.04 11.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 1.0 108.318 -177.852 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.6 m -85.94 -28.47 24.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 1.0 109.992 174.794 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.1 m -111.63 145.69 33.14 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 1.0 109.956 -173.401 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -22.4 14.92 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.555 1.818 . . . . 1.0 111.021 171.045 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -88.51 0.26 56.49 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.498 1.123 . . . . 1.0 110.273 -178.113 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ASN . . . . . 0.413 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 22.4 t-20 -63.48 131.82 94.96 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 1.0 109.298 179.549 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -74.98 -28.62 9.05 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.462 1.769 . . . . 1.0 110.966 -173.903 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 36.0 m -69.12 -26.94 65.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.09 . . . . 1.0 108.317 -177.244 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 59.5 m -101.25 154.63 18.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.0 108.316 178.528 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -85.83 149.04 25.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 1.0 109.27 157.919 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.21 -32.52 71.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.528 1.143 . . . . 1.0 109.337 -172.569 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.95 -51.36 18.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.125 . . . . 1.0 109.267 -171.3 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 38.1 p -83.1 -23.12 33.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 1.0 110.407 -178.03 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.2 t 69.3 17.3 8.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 108.356 -179.567 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.8 mtpt -137.39 163.97 29.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 1.0 109.268 -166.109 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.2 mt -60.49 135.29 57.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 109.283 -164.578 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.464 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 14.0 mtm180 -84.16 -59.77 0.34 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 1.0 110.3 168.505 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.464 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.04 -176.93 3.14 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.463 1.77 . . . . 1.0 110.972 -160.738 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.68 63.15 1.92 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.516 1.135 . . . . 1.0 111.014 166.957 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.448 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -115.03 167.21 11.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.442 0.731 . . . . 1.0 109.321 -166.092 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -101.1 -50.55 3.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 1.0 110.301 178.555 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 6.4 p -137.57 171.77 13.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 1.0 108.323 -174.194 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -112.09 -41.17 1.1 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.497 1.123 . . . . 1.0 110.993 173.185 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -139.97 161.96 36.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 0.77 . . . . 1.0 110.357 -171.438 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 134.13 152.92 6.82 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.498 1.123 . . . . 1.0 111.015 -176.175 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -64.51 -31.06 72.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 0.775 . . . . 1.0 109.275 -176.504 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 34.0 t -103.43 12.27 35.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.16 . . . . 1.0 108.344 -173.747 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.3 t -106.45 123.29 47.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 1.0 108.317 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.1 150.06 38.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.516 1.135 . . . . 1.0 110.322 169.592 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 24.8 tp60 58.28 28.29 16.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 1.0 110.253 -176.957 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 10.3 m 63.92 24.77 13.77 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.48 1.113 . . . . 1.0 108.287 -179.529 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 56.4 mtmt -137.57 168.81 18.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 1.0 109.309 -175.935 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -83.25 138.02 33.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.181 . . . . 1.0 111.033 178.283 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' SER . . . . . 0.414 ' OG ' ' N ' ' A' ' 40' ' ' ARG . 20.9 t -83.22 -179.46 7.41 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.494 1.121 . . . . 1.0 110.019 179.584 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' ARG . . . . . 0.414 ' N ' ' OG ' ' A' ' 39' ' ' SER . 2.9 tmt_? -96.12 140.83 30.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 110.279 -161.085 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.46 114.97 1.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 1.0 109.323 -178.446 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 122.96 -25.3 6.46 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.514 1.134 . . . . 1.0 110.954 176.11 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.53 120.01 11.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 0.722 . . . . 1.0 109.336 -174.517 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.4 mp -57.56 120.23 3.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 1.0 109.383 -178.857 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 4.8 p -106.62 -16.23 14.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 1.0 108.275 -173.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 17.0 ttm180 -142.79 143.84 32.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.484 1.115 . . . . 1.0 110.318 178.603 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 17.5 mm -89.94 135.22 30.53 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 1.0 109.27 177.466 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 156.32 42.71 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.568 1.825 . . . . 1.0 110.967 172.29 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 8.9 ptm180 -146.43 28.79 1.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.069 . . . . 1.0 110.295 -175.671 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -170.94 -130.09 1.19 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.53 1.144 . . . . 1.0 111.014 -179.275 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 5.0 t70 -102.56 13.53 34.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 1.0 109.321 -179.754 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 12.2 ptm -91.27 156.28 43.81 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 1.0 111.029 -178.29 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 152.29 40.48 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.52 1.8 . . . . 1.0 110.991 -179.127 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -61.53 121.36 12.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.575 1.172 . . . . 1.0 109.313 168.024 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 29.2 t0 -77.79 136.3 38.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 1.0 109.26 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -118.24 157.69 26.54 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.473 1.108 . . . . 1.0 110.303 -168.824 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 13.7 m -65.04 138.59 58.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 1.0 108.281 168.711 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 6.6 p -80.83 -28.99 35.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.586 1.179 . . . . 1.0 110.319 173.197 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 83.81 6.81 86.6 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.509 1.131 . . . . 1.0 111.047 -168.086 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -134.76 21.38 3.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 0.796 . . . . 1.0 110.326 178.191 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 3.3 m -149.7 142.28 24.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 1.0 110.019 -173.796 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -89.46 -23.06 22.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.481 1.113 . . . . 1.0 109.336 171.291 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -92.46 160.55 15.02 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.566 1.166 . . . . 1.0 109.366 176.841 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.8 t -84.15 114.93 57.61 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 1.0 108.321 165.939 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -83.09 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.419 1.747 . . . . 1.0 110.979 -176.058 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 63.2 ttm-85 -155.47 -53.96 0.09 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.562 1.164 . . . . 1.0 110.305 -169.73 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 53.3 t80 -165.35 157.53 15.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.598 1.186 . . . . 1.0 110.959 172.897 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 15.8 t-80 . . . . . 0 C--O 1.25 1.082 0 CA-C-O 116.963 -1.494 . . . . 1.0 109.617 173.572 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.291 -0.263 . . . . 1.0 110.291 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 84.0 m -141.19 138.6 33.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.57 1.169 . . . . 1.0 108.282 -179.725 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.7 m-20 -82.24 -18.39 42.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 1.0 109.275 177.199 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 22.8 m -124.3 148.14 47.64 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.518 1.136 . . . . 1.0 108.275 174.143 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 28.0 m -78.93 -29.41 44.13 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 1.0 109.96 176.312 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.4 m -109.19 143.29 27.38 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 1.0 110.017 -175.404 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.89 -22.59 14.92 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 1.0 110.998 171.231 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -76.89 -15.3 59.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 1.0 110.314 179.777 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 30.2 t-20 -61.54 116.06 18.33 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 1.0 109.3 176.827 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.04 -12.71 21.44 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.444 1.76 . . . . 1.0 110.984 -167.61 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.6 m -72.87 -25.81 61.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 1.0 108.243 177.436 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.2 m -108.8 154.16 22.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.0 108.288 -179.569 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -90.41 147.04 23.69 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.44 1.088 . . . . 1.0 109.372 160.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.23 -32.67 72.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 1.0 109.291 -174.732 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.35 -42.75 68.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 1.086 . . . . 1.0 109.257 -173.616 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 81.1 p -87.34 -28.72 22.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.433 1.083 . . . . 1.0 110.38 -175.659 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER 69.95 23.37 5.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.167 . . . . 1.0 108.268 -176.156 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.23 156.93 43.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 1.0 109.296 -161.805 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 19.0 mt -59.56 133.1 55.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 1.0 109.224 -171.187 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.474 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 13.2 mtm180 -82.91 -58.87 0.41 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 1.0 110.346 172.327 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.512 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.3 Cg_endo -75.04 -175.01 2.15 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.526 1.803 . . . . 1.0 111.043 -162.438 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.41 62.73 1.83 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.48 1.113 . . . . 1.0 111.025 166.742 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.512 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -113.58 166.49 11.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.415 0.715 . . . . 1.0 109.287 -165.662 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 64.3 mt-30 -105.35 -49.59 3.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 1.0 110.28 178.636 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 6.3 p -135.28 166.56 22.84 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.612 1.195 . . . . 1.0 108.284 -174.71 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -111.63 -18.95 7.66 Favored Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.469 1.105 . . . . 1.0 111.038 172.756 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 39.9 mt-10 -146.19 154.58 41.92 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.564 0.802 . . . . 1.0 110.303 -167.178 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.11 153.26 7.53 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.512 1.132 . . . . 1.0 110.999 179.887 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -64.85 -34.94 79.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 0.757 . . . . 1.0 109.345 -177.604 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.2 t -100.92 8.7 42.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.429 1.081 . . . . 1.0 108.329 -173.451 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 29.3 t -92.26 97.02 10.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 1.0 108.299 179.775 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 7.5 mp0 -115.73 137.98 51.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.509 1.13 . . . . 1.0 110.293 177.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 55.51 33.27 20.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 1.0 110.296 -175.375 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 12.5 m 66.96 22.54 10.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.565 1.165 . . . . 1.0 108.228 175.463 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 42.5 mtpt -141.18 164.62 29.75 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.441 1.088 . . . . 1.0 109.337 -174.377 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -82.18 108.12 15.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 1.0 111.047 -177.688 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -59.85 159.8 8.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.455 1.097 . . . . 1.0 110.006 -175.636 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 -75.94 149.09 37.75 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.524 1.14 . . . . 1.0 110.309 -175.531 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -64.92 129.52 40.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 1.0 109.271 -177.545 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 117.53 -27.9 7.39 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.432 1.082 . . . . 1.0 110.959 179.453 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 4.5 ttpt -71.29 137.94 48.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 0.781 . . . . 1.0 109.341 179.73 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 17.7 mm -71.88 119.68 18.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 1.0 109.28 -171.197 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 25.3 p -93.14 -28.22 16.44 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.435 1.084 . . . . 1.0 108.29 -179.459 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 31.1 ttm105 -147.27 140.4 25.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.4 1.062 . . . . 1.0 110.341 -173.71 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 21.8 mm -82.85 135.66 45.28 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.578 1.173 . . . . 1.0 109.329 -179.736 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 152.92 41.44 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.538 1.809 . . . . 1.0 111.068 175.848 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.34 160.05 41.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 1.0 110.248 163.076 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 85.29 -109.09 3.27 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.531 1.145 . . . . 1.0 111.05 -174.644 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 41.4 t0 -144.15 28.46 1.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 1.0 109.276 168.637 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 6.3 ptt? -93.19 156.31 40.29 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 1.0 110.976 178.842 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 154.48 42.61 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.501 1.79 . . . . 1.0 111.013 -168.231 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -63.33 128.87 37.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.608 1.193 . . . . 1.0 109.314 169.759 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -84.06 130.47 34.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 1.138 . . . . 1.0 109.283 178.325 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.4 mtt180 -118.64 150.35 39.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 1.0 110.296 -166.732 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.53 157.24 17.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 1.0 108.299 -179.928 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 7.2 m -105.16 -11.01 16.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 1.0 110.422 -168.895 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 54.97 56.24 23.98 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.55 1.156 . . . . 1.0 110.987 -171.861 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -174.51 -46.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 0.732 . . . . 1.0 110.283 -158.847 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 35.4 p -134.39 143.78 47.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 1.0 110.048 -158.633 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -74.68 -37.68 62.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 1.0 109.337 179.404 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -91.14 152.68 20.49 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.496 1.123 . . . . 1.0 109.284 172.344 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -88.7 141.15 29.84 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 1.0 108.288 176.831 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -76.96 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.46 1.769 . . . . 1.0 111.014 176.15 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 62.5 ttm-85 -168.91 -47.21 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 1.0 110.384 -162.484 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 87.9 t80 -162.11 145.4 11.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 1.0 110.992 164.294 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 48.9 t60 . . . . . 0 C--O 1.251 1.138 0 CA-C-O 116.995 -1.479 . . . . 1.0 109.625 -179.848 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.9 pt-20 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.221 -0.288 . . . . 1.0 110.221 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.9 m -131.18 136.29 48.16 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.439 1.087 . . . . 1.0 108.329 177.336 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 67.7 m-20 -81.08 -18.21 47.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 1.0 109.325 174.263 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 37.9 m -115.19 166.2 12.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 108.33 176.477 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 17.4 m -81.51 -21.24 38.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 1.0 109.974 176.061 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.4 m -133.34 147.96 67.02 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 109.976 -174.909 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -23.61 13.66 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.532 1.806 . . . . 1.0 111.045 171.66 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 33.2 mm-40 -76.27 -13.43 60.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 1.0 110.343 -179.663 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 14.2 t-20 -60.09 121.18 57.13 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 1.0 109.299 174.539 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -8.52 20.18 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.461 1.769 . . . . 1.0 111.013 -174.283 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 76.4 m -76.26 -19.67 58.1 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 1.0 108.326 174.113 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 9.1 m -114.43 148.62 37.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 1.0 108.228 -177.695 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -70.44 139.86 51.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.416 1.072 . . . . 1.0 109.282 159.739 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.11 -34.91 73.71 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 1.0 109.294 -169.574 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -80.84 -51.54 8.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 1.0 109.245 -169.669 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 6.2 p -86.13 -15.35 41.37 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.524 1.14 . . . . 1.0 110.414 -175.728 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 72.09 24.1 3.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 1.0 108.276 167.532 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.9 ttmt -138.41 158.71 43.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.614 1.196 . . . . 1.0 109.22 -166.578 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 74.0 mt -56.67 128.63 37.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.581 1.176 . . . . 1.0 109.308 -161.063 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.558 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.5 mtp180 -72.83 -61.42 1.6 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.417 1.073 . . . . 1.0 110.342 177.286 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.717 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.2 Cg_endo -75.03 -168.42 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.465 1.771 . . . . 1.0 110.975 -169.835 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.46 65.24 3.42 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.493 1.12 . . . . 1.0 110.965 158.405 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.717 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -98.72 167.88 10.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.457 0.74 . . . . 1.0 109.326 -172.936 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.9 mt-30 -101.52 -44.24 5.66 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 1.0 110.379 172.229 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 11.3 p -144.2 168.29 20.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 1.0 108.305 -172.835 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -107.27 -46.51 1.07 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.493 1.121 . . . . 1.0 111.016 172.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 54.6 mm-40 -125.92 159.72 31.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 1.0 110.327 -167.527 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 128.08 149.75 7.13 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.537 1.148 . . . . 1.0 110.997 -176.261 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 62.7 mt -73.69 -20.19 60.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 0.77 . . . . 1.0 109.286 -174.602 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 16.7 t -105.56 4.65 30.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 1.0 108.324 -179.704 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.1 t -94.68 95.81 8.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 1.0 108.304 178.602 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 49.2 mm-40 -115.11 133.67 55.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 1.0 110.292 -178.296 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 25.8 tp60 58.39 35.73 24.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 1.0 110.213 -175.301 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 8.7 m 65.5 21.93 11.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 108.254 175.65 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 47.4 mtpt -141.68 165.26 27.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 109.293 -174.351 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 9.3 m-85 -76.79 119.37 20.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 1.0 111.035 178.668 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.3 t -64.32 163.59 12.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.541 1.151 . . . . 1.0 110.007 178.694 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -74.9 155.59 37.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 1.0 110.32 -176.065 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -64.43 136.32 56.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 1.0 109.369 178.771 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 94.98 -7.53 69.96 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.533 1.146 . . . . 1.0 111.064 170.381 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 37.2 ttmt -74.69 127.38 32.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 1.0 109.316 175.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -66.13 122.05 16.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.577 1.173 . . . . 1.0 109.27 -174.691 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.5 p -90.51 -34.93 15.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 1.0 108.341 -177.401 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.3 ttm105 -139.58 139.7 36.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 1.0 110.31 -170.333 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.5 mp -82.51 135.26 46.76 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.405 1.065 . . . . 1.0 109.326 -178.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 137.25 21.35 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.536 1.809 . . . . 1.0 111.012 174.718 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 54.7 ttm-85 -74.46 87.28 2.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.595 1.185 . . . . 1.0 110.324 170.271 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 72.11 -85.98 0.48 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.539 1.149 . . . . 1.0 111.036 171.707 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -102.04 2.61 37.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.565 0.803 . . . . 1.0 109.247 -160.726 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 88.6 mtp -82.4 158.58 66.1 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 1.0 110.926 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 144.33 30.04 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.503 1.791 . . . . 1.0 110.916 165.774 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.2 p-10 -69.78 142.26 53.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 109.357 176.013 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -91.44 140.91 29.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 1.0 109.251 175.764 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 -122.99 154.43 38.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 1.0 110.27 -164.706 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 5.2 m -74.88 155.14 37.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 1.0 108.342 170.808 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -102.74 -15.83 16.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.452 1.095 . . . . 1.0 110.453 179.143 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.82 3.11 79.27 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.564 1.165 . . . . 1.0 110.99 -169.787 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 31.5 mt-30 -127.04 6.44 6.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 0.788 . . . . 1.0 110.319 -170.006 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -144.49 144.46 31.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 1.0 110.025 -168.734 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -90.02 -41.41 11.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 1.0 109.246 175.262 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 24.9 m-20 -91.62 144.44 25.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 1.0 109.359 168.253 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 12.7 t -73.76 130.31 83.66 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.419 1.075 . . . . 1.0 108.317 -176.344 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -81.24 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.46 1.769 . . . . 1.0 111.009 170.096 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -168.11 -63.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 1.0 110.27 177.185 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 57.4 t80 -151.79 8.79 0.51 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 1.0 111.031 -176.097 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.251 1.155 0 CA-C-O 116.979 -1.486 . . . . 1.0 109.575 -155.169 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 95.4 mt-10 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.331 -0.248 . . . . 1.0 110.331 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.3 m -125.37 134.98 51.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.094 . . . . 1.0 108.292 175.256 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 77.6 m-20 -79.15 -24.82 43.02 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 1.0 109.281 167.905 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 62.4 m -107.17 170.39 7.98 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.586 1.179 . . . . 1.0 108.226 -178.017 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 65.5 m -92.95 -10.32 36.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 1.0 110.0 174.139 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.0 m -141.56 148.47 50.31 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 1.0 109.962 -173.944 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.11 -26.02 11.14 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.511 1.795 . . . . 1.0 110.954 171.803 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 48.3 mt-10 -76.71 -14.78 59.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 1.0 110.305 -179.281 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 25.0 t-20 -56.55 119.94 32.66 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 1.0 109.306 174.014 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -12.45 21.5 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.482 1.78 . . . . 1.0 111.025 -170.649 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 52.9 m -73.19 -25.84 60.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 1.0 108.334 175.474 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.6 m -106.92 155.31 19.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 1.0 108.326 179.731 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 14.9 t70 -86.26 150.6 24.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.541 1.151 . . . . 1.0 109.262 159.9 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.69 -33.08 73.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.552 1.157 . . . . 1.0 109.295 -174.834 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.96 -42.66 63.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 1.0 109.32 -172.606 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 74.7 p -87.98 -30.13 20.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.483 1.114 . . . . 1.0 110.411 -175.209 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 69.07 15.57 8.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 1.0 108.338 -174.312 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.6 mtpt -137.71 162.67 33.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.534 1.146 . . . . 1.0 109.287 -168.259 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 17.9 mt -60.63 136.66 58.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 1.0 109.306 -163.648 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.461 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 15.1 mtm180 -84.71 -60.09 0.31 Allowed Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.501 1.126 . . . . 1.0 110.319 168.574 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.501 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.5 Cg_endo -74.99 -175.31 2.3 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.519 1.8 . . . . 1.0 111.031 -160.575 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.81 63.07 1.98 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.486 1.117 . . . . 1.0 110.974 166.411 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.501 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -113.18 166.04 11.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 0.788 . . . . 1.0 109.339 -166.634 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 61.6 mt-30 -101.0 -49.29 4.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 1.0 110.281 177.959 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.7 p -139.22 166.39 24.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 1.0 108.355 -173.088 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.16 -34.18 2.39 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.512 1.133 . . . . 1.0 110.974 173.046 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -136.55 166.33 23.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 0.773 . . . . 1.0 110.289 -174.18 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 130.19 146.94 6.08 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.437 1.085 . . . . 1.0 110.956 -178.407 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 17.8 mt -64.8 -27.18 68.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 0.793 . . . . 1.0 109.281 -178.12 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 17.3 t -107.39 18.57 21.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 1.0 108.241 -176.356 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 24.0 t -107.99 124.13 49.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 1.0 108.243 176.522 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -147.08 152.07 37.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 1.0 110.258 168.287 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 7.4 tt0 60.1 25.38 14.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 1.0 110.292 -173.163 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 10.1 m 63.89 23.59 13.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 1.0 108.286 -177.554 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 87.6 mttt -135.69 165.84 24.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 1.0 109.3 -174.252 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -79.14 129.34 34.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.15 . . . . 1.0 111.007 177.606 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 40.4 t -76.53 -173.28 2.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 1.0 109.932 -177.433 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 33.5 ptt85 -104.33 144.64 31.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.505 1.128 . . . . 1.0 110.282 -166.09 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -61.72 110.02 1.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 1.0 109.366 -176.581 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 140.62 -34.95 1.92 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.41 1.069 . . . . 1.0 111.042 -178.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.65 122.73 17.06 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.528 0.781 . . . . 1.0 109.242 -175.856 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -59.9 115.68 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 1.0 109.306 -179.736 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 11.0 p -103.14 -17.14 15.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 1.0 108.352 -175.069 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 14.3 ttm-85 -136.21 132.76 36.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 110.36 173.531 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.2 mp -81.09 133.7 53.8 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.12 . . . . 1.0 109.253 171.822 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 144.49 30.02 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.426 1.751 . . . . 1.0 110.954 174.161 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ptt85 -122.71 29.48 6.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 1.0 110.29 -163.859 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.37 -101.17 0.2 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.484 1.115 . . . . 1.0 111.036 178.792 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.6 p-10 -102.5 5.81 39.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 0.758 . . . . 1.0 109.379 -169.614 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 1.9 mpt? -87.34 154.43 54.2 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 1.0 111.016 -173.923 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 157.18 42.5 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.508 1.793 . . . . 1.0 110.984 165.173 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -71.18 129.16 38.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 1.0 109.277 172.92 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 55.3 t0 -82.07 132.94 35.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 1.0 109.331 172.755 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.5 mtt180 -113.37 152.45 29.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.103 . . . . 1.0 110.321 -174.025 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.6 m -51.74 141.33 17.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 1.0 108.315 177.413 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -81.26 -34.28 32.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 1.0 110.403 172.544 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 82.33 8.78 85.86 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.445 1.091 . . . . 1.0 111.025 -171.843 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 42.5 mt-30 -135.16 19.17 3.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 0.78 . . . . 1.0 110.231 179.702 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 89.0 p -162.73 136.73 6.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.493 1.121 . . . . 1.0 110.033 -175.02 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.09 -22.71 55.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 1.0 109.349 179.345 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -104.02 153.47 20.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 1.0 109.337 -176.641 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 3.5 t -78.48 129.14 75.48 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.569 1.168 . . . . 1.0 108.283 176.141 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -82.38 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.426 1.75 . . . . 1.0 111.06 -179.699 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 3.5 tmt_? -171.27 -52.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 1.0 110.329 -177.069 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 89.4 t80 -165.53 149.37 8.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 1.0 111.023 164.062 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 47.1 t60 . . . . . 0 C--O 1.25 1.13 0 CA-C-O 116.958 -1.496 . . . . 1.0 109.591 -179.542 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 mp0 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.261 -0.274 . . . . 1.0 110.261 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 76.6 m -116.21 126.51 53.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 1.0 108.259 -177.947 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 68.0 m-20 -74.39 -22.58 59.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 1.0 109.295 164.824 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 79.8 m -103.41 176.76 5.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 1.0 108.326 -179.633 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 13.4 m -88.46 -21.43 24.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 1.0 110.0 170.248 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.7 m -136.17 146.67 57.34 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.591 1.182 . . . . 1.0 110.003 -172.101 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -23.85 13.4 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.498 1.788 . . . . 1.0 110.965 168.656 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 21.8 mp0 -67.43 -22.03 65.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 1.0 110.299 175.919 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 -58.73 118.61 30.15 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 1.0 109.314 178.499 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -7.11 18.89 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.62 1.853 . . . . 1.0 111.06 -175.83 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 71.8 m -74.99 -19.61 60.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 1.0 108.29 172.65 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.1 m -114.59 149.83 35.97 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.568 1.167 . . . . 1.0 108.319 -178.096 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 20.6 t70 -68.07 142.51 55.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 1.0 109.251 161.137 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.13 -34.9 75.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 1.0 109.287 -169.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.28 -52.4 6.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 1.0 109.335 -168.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 21.1 p -87.09 -16.14 36.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 1.0 110.401 -174.918 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.9 t 72.0 21.85 3.94 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 1.0 108.275 168.212 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.6 ttmt -129.49 156.42 44.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 1.0 109.299 -168.182 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 67.2 mt -56.53 125.59 22.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.17 . . . . 1.0 109.302 -161.78 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.543 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.4 mtp180 -71.31 -60.49 2.67 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 1.0 110.307 178.503 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.678 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.4 Cg_endo -75.03 -170.34 0.77 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.472 1.775 . . . . 1.0 110.955 -171.366 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.22 65.36 3.34 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.479 1.112 . . . . 1.0 111.027 159.256 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.678 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -99.59 168.49 9.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 0.748 . . . . 1.0 109.368 -172.412 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 66.6 mt-30 -100.74 -46.82 5.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.112 . . . . 1.0 110.283 173.369 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 14.5 p -140.1 167.55 21.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 1.0 108.342 -173.615 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.29 -42.6 1.15 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.5 1.125 . . . . 1.0 110.996 173.907 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -129.68 166.53 19.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 0.754 . . . . 1.0 110.333 -173.276 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 124.22 151.86 8.24 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.499 1.124 . . . . 1.0 111.013 -175.013 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 27.6 mt -70.99 -28.57 64.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 0.758 . . . . 1.0 109.271 -174.703 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 27.7 m -100.11 9.17 43.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 1.0 108.274 -177.306 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 17.2 t -95.77 100.0 11.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 1.0 108.332 179.461 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.9 mp0 -119.8 132.8 55.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 1.0 110.246 179.256 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 13.2 tt0 58.41 35.0 24.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 1.0 110.345 -175.687 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.2 m 66.41 22.38 10.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 1.0 108.24 175.604 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 36.0 mtmm -142.77 165.06 28.4 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 1.0 109.344 -173.56 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 -78.35 119.46 21.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 1.0 111.002 -178.84 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -63.04 162.28 11.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.455 1.097 . . . . 1.0 109.954 -179.442 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 19.9 ptp180 -64.96 158.15 26.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 1.0 110.287 -174.478 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.39 133.34 48.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 1.0 109.311 174.919 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 95.57 4.64 60.59 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.432 1.082 . . . . 1.0 111.0 172.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.7 114.41 17.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.762 . . . . 1.0 109.264 172.686 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -62.19 120.61 8.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.182 . . . . 1.0 109.304 -177.836 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 7.3 p -104.59 -18.18 14.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 1.0 108.327 -172.905 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 27.9 ttp-105 -143.87 145.46 32.32 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.451 1.095 . . . . 1.0 110.284 176.312 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.5 mp -89.12 135.09 31.96 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 1.0 109.255 178.604 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 139.42 24.24 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.512 1.796 . . . . 1.0 111.024 176.168 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ttt85 -90.58 91.83 8.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 1.0 110.257 165.264 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 72.63 -91.21 0.57 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.576 1.173 . . . . 1.0 111.035 170.194 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -99.83 2.39 43.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 0.752 . . . . 1.0 109.29 -149.319 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 11.8 ptp -111.8 158.54 36.34 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 1.0 110.952 179.506 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 152.89 40.94 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.611 1.848 . . . . 1.0 110.947 -177.331 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -66.17 138.75 57.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 1.0 109.247 173.88 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -88.72 135.23 33.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.159 . . . . 1.0 109.339 178.084 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -119.54 151.08 39.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 1.0 110.278 -168.405 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 99.6 m -69.97 145.81 51.58 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 1.0 108.339 163.435 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 66.5 p -98.51 -27.22 14.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 1.0 110.405 -174.593 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 87.01 -2.57 87.1 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.474 1.109 . . . . 1.0 110.985 -163.312 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -129.66 17.38 5.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 0.75 . . . . 1.0 110.304 -174.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 37.5 t -154.35 142.99 20.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.42 1.075 . . . . 1.0 110.06 -179.703 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -92.28 -19.06 22.56 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 1.0 109.266 177.467 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -108.67 143.5 37.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.162 . . . . 1.0 109.311 -178.835 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 39.0 t -63.62 104.25 0.49 Allowed Pre-proline 0 C--N 1.324 -0.536 0 O-C-N 124.496 1.122 . . . . 1.0 108.282 -176.672 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -80.09 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.509 1.794 . . . . 1.0 110.971 -167.549 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.02 -57.68 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.459 1.099 . . . . 1.0 110.329 -174.097 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 54.1 t80 -169.1 167.71 10.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 1.0 111.004 179.023 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.037 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.575 164.213 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.285 -0.265 . . . . 1.0 110.285 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 79.3 m -135.85 138.69 42.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 108.255 -175.043 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 72.6 m-20 -81.09 -25.18 37.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 1.0 109.266 165.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 60.3 m -107.12 174.81 5.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 1.0 108.267 -177.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 63.5 m -92.91 -12.52 30.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 1.0 110.055 177.279 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.6 m -144.42 145.93 30.87 Favored Pre-proline 0 C--N 1.326 -0.423 0 O-C-N 124.425 1.078 . . . . 1.0 109.961 -170.5 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -20.56 16.69 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.469 1.773 . . . . 1.0 110.994 168.59 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 4.3 mp0 -73.41 -17.25 61.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.409 1.068 . . . . 1.0 110.305 176.466 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 12.3 t-20 -60.45 123.71 74.97 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 1.0 109.326 176.958 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -9.79 20.93 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.552 1.817 . . . . 1.0 110.951 -170.526 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.6 m -80.37 -29.62 37.89 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 1.0 108.315 176.743 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.3 m -110.41 123.6 50.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 1.0 108.271 -173.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.0 t70 -59.58 145.76 43.23 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 1.0 109.327 167.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.64 -32.57 73.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 1.0 109.307 -172.321 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.84 -52.92 11.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 1.0 109.321 -171.812 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 47.4 p -86.61 -26.95 24.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 1.0 110.413 -172.673 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.7 t 69.51 23.06 6.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 1.0 108.325 -179.749 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.12 154.72 50.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 1.0 109.313 -167.308 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.429 ' HB3' ' HB3' ' A' ' 25' ' ' ALA . 23.7 mt -62.0 125.76 24.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 1.0 109.26 -166.198 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.552 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 7.3 mtm180 -70.23 -56.5 6.87 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 1.0 110.276 -171.585 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.675 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.6 Cg_endo -74.95 -173.86 1.72 Allowed 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.499 1.789 . . . . 1.0 111.047 176.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.64 62.69 1.93 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.516 1.135 . . . . 1.0 111.002 159.032 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.675 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -96.01 166.43 11.78 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.504 0.767 . . . . 1.0 109.231 -172.831 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 59.3 mt-30 -99.13 -53.25 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.566 1.166 . . . . 1.0 110.291 -176.498 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 12.0 p -136.15 168.56 19.16 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 1.0 108.264 -176.763 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -117.78 -14.97 6.48 Favored Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.476 1.11 . . . . 1.0 110.994 167.907 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 65.0 mm-40 -137.74 154.96 49.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 0.72 . . . . 1.0 110.363 -166.442 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 117.81 152.63 9.47 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.416 1.072 . . . . 1.0 110.971 -176.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -67.88 -31.1 70.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 0.755 . . . . 1.0 109.288 -173.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 43.9 t -99.7 10.18 41.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 1.0 108.296 -173.947 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 13.7 t -90.85 102.42 15.18 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.505 1.128 . . . . 1.0 108.281 179.306 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -129.39 137.24 50.81 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 1.0 110.327 -177.667 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 48.65 36.07 7.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 1.0 110.279 -166.706 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.7 m 65.77 22.58 11.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 1.0 108.246 173.18 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 53.0 mtmt -135.37 162.74 31.76 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.599 1.187 . . . . 1.0 109.289 -175.359 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -80.81 95.74 6.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 1.0 111.026 -179.085 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 t -59.58 158.67 9.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 1.0 109.986 -167.049 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 10.4 ptp180 -76.34 153.11 36.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 1.0 110.355 -162.906 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -63.79 124.14 20.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 1.0 109.284 -173.968 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 114.42 -22.3 13.66 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.535 1.147 . . . . 1.0 111.001 175.642 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 18.2 ttmm -76.4 133.94 39.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 0.738 . . . . 1.0 109.351 -177.253 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -66.76 124.81 22.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 1.0 109.308 -165.81 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.1 p -89.41 -37.79 14.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 1.0 108.326 178.244 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.3 ttm105 -140.17 141.37 36.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.118 . . . . 1.0 110.282 -168.713 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.0 mm -85.61 134.06 40.68 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 1.0 109.317 -179.504 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 166.27 29.56 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.539 1.81 . . . . 1.0 111.006 175.655 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 51.1 ptt85 -137.05 164.44 28.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.435 1.084 . . . . 1.0 110.337 164.467 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 71.98 -102.09 1.11 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.502 1.126 . . . . 1.0 111.007 -179.413 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.6 t70 -139.94 27.27 2.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 1.0 109.305 171.104 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 60.3 mtt -67.66 155.77 90.56 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 1.0 110.971 179.802 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 147.22 33.48 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.54 1.811 . . . . 1.0 110.957 169.521 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 12.9 p-10 -70.08 135.06 48.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 1.0 109.264 173.177 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 -89.66 139.59 30.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 1.0 109.307 176.494 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -124.79 156.18 38.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.426 1.079 . . . . 1.0 110.29 -160.833 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.2 m -71.59 162.21 29.8 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 1.0 108.257 -178.706 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 2.4 m -105.89 -14.47 15.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 1.0 110.397 -170.704 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 52.54 51.57 42.68 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.472 1.107 . . . . 1.0 111.022 -167.156 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 33.9 tt0 -166.33 -45.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 0.797 . . . . 1.0 110.273 -163.33 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.3 t -126.83 158.02 37.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 1.0 110.016 -170.662 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -78.17 -21.22 50.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 1.0 109.305 170.428 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -105.1 150.98 24.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 1.0 109.321 -176.284 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.9 t -90.07 130.53 42.01 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 1.0 108.334 179.453 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 -68.93 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.421 1.748 . . . . 1.0 110.972 171.762 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 5.2 ttt85 -168.66 -57.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 1.0 110.275 -170.861 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 40.8 t80 -162.3 163.5 28.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 1.0 110.988 -169.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 31.5 t-80 . . . . . 0 C--O 1.25 1.13 0 CA-C-O 116.957 -1.497 . . . . 1.0 109.591 175.413 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.3 tt0 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.339 -0.245 . . . . 1.0 110.339 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.4 m -131.46 133.75 45.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 1.0 108.287 167.301 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 84.5 m-20 -83.41 -17.42 42.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 1.0 109.269 170.76 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 82.1 m -111.82 167.79 10.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 1.0 108.313 177.258 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 7.0 m -87.73 -26.33 22.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 1.0 110.057 171.443 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.6 m -123.22 149.42 57.5 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 1.0 110.033 -174.616 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -26.83 10.53 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.537 1.809 . . . . 1.0 110.95 172.783 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 49.2 mt-10 -78.37 -12.95 60.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 1.0 110.266 -178.256 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ASN . . . . . 0.412 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 31.8 t-20 -56.8 117.67 18.73 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 1.0 109.332 175.042 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' PRO . . . . . 0.412 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -75.06 -8.49 20.06 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.49 1.784 . . . . 1.0 111.016 -171.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 40.7 m -70.02 -29.66 66.77 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.105 . . . . 1.0 108.32 171.824 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 65.9 m -109.23 156.0 20.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 1.0 108.325 -177.362 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -82.41 145.45 29.87 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.529 1.143 . . . . 1.0 109.32 157.781 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.18 -33.52 73.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 1.0 109.279 -174.731 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.8 -46.03 63.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 1.0 109.26 -172.558 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 81.6 p -89.4 -24.45 21.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 1.0 110.375 -174.63 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.2 t 70.21 24.88 4.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 1.0 108.292 -177.645 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.12 153.85 45.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 1.0 109.275 -160.649 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.9 mt -61.83 125.17 22.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 109.278 -170.148 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.469 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 5.0 mtp85 -75.44 -60.29 1.13 Allowed Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.583 1.177 . . . . 1.0 110.281 165.928 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.487 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.0 Cg_endo -75.09 -172.17 1.19 Allowed 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.565 1.824 . . . . 1.0 110.956 -153.83 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -75.78 65.66 2.51 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.478 1.111 . . . . 1.0 111.028 162.48 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.487 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -115.8 167.56 10.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 1.0 109.313 -171.682 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 -101.56 -52.33 3.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 1.0 110.289 175.434 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 8.2 p -135.22 175.09 9.9 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.513 1.133 . . . . 1.0 108.272 -172.115 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -116.26 -48.06 0.49 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.513 1.133 . . . . 1.0 110.954 177.852 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -129.96 167.52 18.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 0.762 . . . . 1.0 110.293 -175.388 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 125.45 146.53 6.76 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.49 1.119 . . . . 1.0 111.055 -174.646 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 33.5 mt -59.98 -34.97 74.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 0.763 . . . . 1.0 109.318 -176.628 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.1 t -97.01 -0.36 47.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 1.0 108.29 -171.853 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.8 t -88.3 97.67 11.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 1.157 . . . . 1.0 108.273 178.41 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.6 mp0 -111.55 132.15 54.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 1.0 110.248 176.245 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 58.82 35.84 24.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 1.0 110.252 -179.755 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.2 m 66.07 20.07 11.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 1.0 108.281 176.93 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 64.9 mttm -136.76 163.09 31.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 1.0 109.341 -174.322 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -80.3 116.41 20.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.567 1.167 . . . . 1.0 110.997 179.054 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -65.75 161.91 19.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 1.0 109.992 -178.401 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 68.5 ttt-85 -73.86 141.38 46.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 1.0 110.271 -164.843 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.61 125.97 16.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 1.0 109.281 176.06 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 99.88 -13.59 60.6 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.43 1.081 . . . . 1.0 111.074 173.559 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 29.5 ttmt -73.99 145.97 44.2 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.474 0.749 . . . . 1.0 109.282 -179.422 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 16.3 mm -71.9 121.32 21.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 1.0 109.34 -174.613 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 28.3 p -95.34 -33.76 12.4 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 1.0 108.329 178.512 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' ARG . . . . . 0.506 HH22 HH21 ' A' ' 66' ' ' ARG . 19.8 ttp180 -138.31 150.14 46.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.142 . . . . 1.0 110.304 -169.129 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.6 mm -92.49 132.94 30.56 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 1.0 109.316 174.446 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 136.44 20.54 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.402 1.738 . . . . 1.0 110.986 172.114 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 76.2 ttt-85 -81.76 91.36 6.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 1.0 110.318 169.35 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.34 -89.39 0.34 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.57 1.169 . . . . 1.0 111.038 176.199 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 18.2 p-10 -99.6 1.72 43.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 0.763 . . . . 1.0 109.361 -155.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 21.1 mtm -85.76 160.52 52.83 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.526 1.141 . . . . 1.0 111.0 -178.023 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 145.01 30.93 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.475 1.776 . . . . 1.0 110.99 170.063 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 6.9 p-10 -70.74 121.93 18.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 1.0 109.304 172.835 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 55.2 t0 -80.74 140.99 35.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 1.0 109.354 -176.121 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 96.6 mtt180 -127.55 147.97 50.34 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 1.0 110.305 -165.401 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 14.3 m -65.66 140.28 58.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 1.0 108.313 176.519 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -77.22 -30.89 54.86 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 1.0 110.387 167.438 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 84.07 7.28 85.56 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.546 1.154 . . . . 1.0 111.006 -171.569 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.7 mm-40 -133.0 18.42 4.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 0.738 . . . . 1.0 110.306 176.785 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.6 m -143.87 137.97 28.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 110.032 -174.563 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -81.16 -40.08 24.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 1.0 109.335 179.891 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -98.18 159.79 14.71 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.478 1.111 . . . . 1.0 109.26 167.113 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -83.48 144.08 45.54 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.51 1.131 . . . . 1.0 108.31 -177.551 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -82.03 0.0 OUTLIER 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.548 1.815 . . . . 1.0 110.969 172.69 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 66' ' ' ARG . . . . . 0.506 HH21 HH22 ' A' ' 46' ' ' ARG . 2.6 tpm_? -162.51 -59.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 1.0 110.264 -168.441 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 67' ' ' TYR . . . . . 0.407 ' O ' ' CD2' ' A' ' 67' ' ' TYR . 74.8 t80 -158.03 10.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 1.0 110.989 168.251 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 69.1 t60 . . . . . 0 C--O 1.249 1.072 0 CA-C-O 116.992 -1.48 . . . . 1.0 109.537 -153.3 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.326 -0.25 . . . . 1.0 110.326 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 78.6 m -128.97 136.1 49.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 1.0 108.264 178.843 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 75.3 m-20 -80.6 -17.88 49.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 109.301 174.071 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -114.73 168.4 9.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.137 . . . . 1.0 108.27 174.092 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 20.8 m -94.31 -24.52 17.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 1.0 109.988 173.336 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 m -110.9 143.69 28.8 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 1.0 110.002 -175.821 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -22.76 14.63 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.427 1.751 . . . . 1.0 111.028 172.886 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 46.5 mt-10 -83.75 -7.44 59.47 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.0 110.264 -176.856 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ASN . . . . . 0.413 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 23.7 t-20 -63.24 122.71 77.23 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 1.0 109.341 -178.388 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.5 Cg_endo -74.87 -14.44 21.47 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.479 1.778 . . . . 1.0 111.066 -172.047 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 38.0 m -69.14 -32.26 71.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.545 1.153 . . . . 1.0 108.317 174.592 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 33.3 m -105.23 143.15 33.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 1.0 108.3 -172.758 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 47.4 t0 -64.27 133.21 52.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 1.0 109.314 158.514 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.38 -33.73 76.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 1.0 109.303 -175.832 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.7 -59.74 2.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 1.0 109.282 -174.031 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 14.4 p -86.84 -12.58 47.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 1.0 110.424 -171.406 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.4 t 73.44 20.76 3.1 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.512 1.133 . . . . 1.0 108.357 167.652 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -134.95 159.76 40.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.566 1.166 . . . . 1.0 109.334 -167.429 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.2 mt -62.46 127.38 31.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 1.0 109.284 -172.545 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.452 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -75.89 -62.0 0.8 Allowed Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 1.0 110.31 164.15 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.452 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.92 -171.79 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.438 1.757 . . . . 1.0 111.068 -151.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.67 64.55 0.85 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.486 1.116 . . . . 1.0 110.95 164.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -123.15 155.99 35.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 0.789 . . . . 1.0 109.338 -169.136 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.9 mm100 -105.57 -33.47 8.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.588 1.18 . . . . 1.0 110.316 -177.809 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 14.1 p -146.9 173.53 12.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 1.0 108.294 -176.686 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -114.84 -50.46 0.48 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.094 . . . . 1.0 110.955 173.21 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 36.3 mt-10 -132.28 166.13 22.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 0.771 . . . . 1.0 110.285 -171.65 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 125.5 148.77 7.32 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.461 1.101 . . . . 1.0 110.976 -171.707 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -56.36 -40.43 74.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 0.761 . . . . 1.0 109.308 -176.142 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 47.9 m -100.29 16.22 25.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 1.0 108.295 -170.341 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 27.4 t -102.59 113.92 27.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 1.0 108.32 174.609 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -133.94 141.93 47.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.094 . . . . 1.0 110.274 175.089 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 37.0 mt-30 55.73 33.6 21.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 1.0 110.271 -174.229 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.6 m 64.41 21.44 12.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.583 1.177 . . . . 1.0 108.359 176.13 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 51.5 mtpt -138.12 165.25 27.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.093 . . . . 1.0 109.318 -176.193 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.3 m-85 -75.6 137.38 40.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 1.0 110.937 -179.367 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 t -71.68 162.98 28.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 1.0 110.015 -179.14 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 38.6 ptt180 -77.68 159.82 28.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 1.0 110.257 177.912 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.73 131.81 46.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 1.0 109.274 -178.594 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 99.85 -8.97 59.91 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.479 1.112 . . . . 1.0 111.033 166.569 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 25.4 ttpt -68.66 143.05 54.9 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.475 0.75 . . . . 1.0 109.288 177.861 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 17.5 mm -73.98 122.93 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.408 1.068 . . . . 1.0 109.284 -175.839 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 14.7 p -91.77 -37.39 13.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 108.246 179.539 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.1 ttm105 -145.49 141.07 27.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.394 1.059 . . . . 1.0 110.279 -169.728 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 23.7 mm -83.76 135.66 42.74 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 1.0 109.273 -178.169 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 138.26 22.89 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.479 1.779 . . . . 1.0 111.027 174.144 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 78.0 ttt180 -76.89 94.23 3.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 1.0 110.342 168.31 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.29 -89.02 0.33 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.454 1.096 . . . . 1.0 111.013 171.803 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 31.1 t70 -104.04 3.26 33.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.474 0.75 . . . . 1.0 109.294 -161.281 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 61.5 mtt -78.78 159.29 74.21 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 1.0 111.04 179.813 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 143.49 28.97 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.579 1.831 . . . . 1.0 110.99 169.164 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 13.5 p-10 -72.87 128.66 36.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.414 1.071 . . . . 1.0 109.265 174.955 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -88.34 142.56 27.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 1.0 109.322 -178.618 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 94.1 mtt180 -128.76 159.49 35.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.162 . . . . 1.0 110.258 -161.792 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 86.0 m -82.68 146.36 29.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 1.0 108.296 171.336 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 1.8 p -81.62 -25.59 35.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 1.0 110.368 177.713 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.4 19.55 79.69 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.549 1.156 . . . . 1.0 111.007 -160.121 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 2.9 tp-100 -142.42 26.66 1.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 0.752 . . . . 1.0 110.336 -178.792 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 47.3 t -163.17 157.91 21.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.582 1.176 . . . . 1.0 109.999 178.679 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -94.29 -15.71 24.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 1.0 109.31 170.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -118.59 140.34 50.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 1.0 109.227 -177.875 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.2 t -70.53 125.53 92.02 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 1.0 108.351 -176.113 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.91 -69.28 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.488 1.783 . . . . 1.0 111.009 173.384 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.1 ttm180 -170.64 -55.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.533 1.145 . . . . 1.0 110.271 -174.79 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -158.46 166.49 32.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.109 . . . . 1.0 111.021 -175.634 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 86.4 t60 . . . . . 0 C--O 1.251 1.136 0 CA-C-O 117.003 -1.475 . . . . 1.0 109.528 176.479 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 74.8 tt0 . . . . . 0 N--CA 1.454 -0.246 0 N-CA-C 110.283 -0.266 . . . . 1.0 110.283 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 80.3 m -141.24 136.17 31.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.378 1.049 . . . . 1.0 108.342 171.223 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 72.5 m-20 -85.84 -16.81 37.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 1.0 109.315 173.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.9 m -118.38 165.8 13.43 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.615 1.197 . . . . 1.0 108.27 176.395 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.2 m -91.7 -29.62 16.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.572 1.17 . . . . 1.0 109.982 171.665 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.2 m -111.53 145.55 32.84 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 1.0 109.986 -173.219 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -24.68 12.57 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.455 1.766 . . . . 1.0 111.016 170.803 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 49.7 mt-10 -78.09 -12.84 60.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.098 . . . . 1.0 110.3 -178.382 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 31.4 t-20 -59.29 118.57 31.53 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 1.0 109.346 175.359 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -14.19 21.27 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.578 1.83 . . . . 1.0 110.98 -170.239 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.8 m -73.54 -26.64 60.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 1.0 108.257 177.268 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 55.7 m -107.56 153.15 23.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.409 1.068 . . . . 1.0 108.243 -178.466 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.9 t70 -91.02 144.83 25.25 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.551 1.157 . . . . 1.0 109.261 160.497 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.8 -33.65 74.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 1.0 109.357 -171.86 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.32 -40.47 70.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 1.0 109.337 -170.929 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.4 p -94.72 -23.88 17.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 1.0 110.425 -176.017 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.7 t 71.61 17.84 5.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.153 . . . . 1.0 108.298 177.956 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.2 ttmt -137.6 162.04 34.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 1.0 109.3 -167.025 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 16.8 mt -60.36 135.21 57.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 1.0 109.306 -170.625 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.454 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 11.6 mtm180 -84.27 -60.33 0.32 Allowed Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 1.0 110.341 171.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.501 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.1 Cg_endo -75.03 -172.0 1.14 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.58 1.831 . . . . 1.0 111.013 -160.828 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.57 62.8 1.15 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.497 1.123 . . . . 1.0 110.935 166.805 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.501 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -116.09 159.71 21.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 1.0 109.315 -166.059 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.2 mm100 -110.47 -37.57 5.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 1.0 110.306 -177.633 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.9 p -137.91 165.18 27.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 1.0 108.331 -178.916 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.76 -21.29 6.84 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.507 1.129 . . . . 1.0 110.986 176.617 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 89.7 mt-10 -145.79 155.1 42.71 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.498 0.763 . . . . 1.0 110.271 -164.382 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 123.63 149.76 7.84 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.456 1.098 . . . . 1.0 110.998 -176.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -66.56 -32.96 74.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 0.725 . . . . 1.0 109.264 -178.392 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.7 t -98.06 8.77 44.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 1.0 108.263 -175.219 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.1 t -93.56 85.76 5.0 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.465 1.103 . . . . 1.0 108.286 177.863 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 38.2 mt-10 -115.09 128.81 56.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 1.0 110.321 -172.527 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 12.0 tt0 61.93 31.17 18.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 1.0 110.349 -164.552 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.7 m 65.44 25.64 11.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.09 . . . . 1.0 108.331 174.241 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 46.3 mtpt -141.88 162.7 34.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 1.0 109.334 -172.82 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.7 m-85 -79.93 99.1 7.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 1.0 111.005 -176.516 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -71.6 161.72 30.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.11 . . . . 1.0 110.027 -170.461 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 18.2 ptt-85 -95.19 159.0 15.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 1.0 110.323 -156.425 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.03 116.87 5.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 1.0 109.311 -170.714 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.27 -14.84 23.1 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 1.0 110.952 173.12 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 28.5 ttmt -79.35 137.63 37.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 0.768 . . . . 1.0 109.295 173.809 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -72.53 126.87 33.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 1.0 109.248 -166.912 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.2 p -89.03 -37.08 15.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 1.0 108.337 179.34 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 30.8 ttp-105 -144.17 143.28 31.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 1.0 110.344 -172.36 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.444 HG23 ' HD2' ' A' ' 48' ' ' PRO . 3.2 mp -91.52 136.71 26.42 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.087 . . . . 1.0 109.257 -175.065 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 48' ' ' PRO . . . . . 0.444 ' HD2' HG23 ' A' ' 47' ' ' ILE . 18.6 Cg_endo -74.92 176.98 9.17 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.487 1.783 . . . . 1.0 111.034 178.241 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 25.6 ptt-85 -130.2 29.05 4.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 1.0 110.285 -167.644 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.77 -122.2 1.11 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.155 . . . . 1.0 111.074 179.432 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 34.3 p-10 -93.56 4.68 53.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 1.0 109.288 -179.535 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 53.4 mmm -68.65 154.8 94.17 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 1.0 111.005 177.815 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 143.91 29.86 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.459 1.768 . . . . 1.0 111.006 -179.831 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -71.07 139.32 50.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 1.0 109.326 176.134 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -87.75 142.13 28.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 1.0 109.334 177.896 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.9 mtt180 -125.9 157.16 38.39 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.564 1.165 . . . . 1.0 110.312 -161.338 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.3 m -78.16 171.67 14.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 1.0 108.346 -177.815 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 4.1 m -106.13 -19.65 13.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.16 . . . . 1.0 110.385 -165.358 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 59.33 51.66 57.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.502 1.126 . . . . 1.0 110.996 -162.732 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -169.25 -49.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.498 0.763 . . . . 1.0 110.28 -164.699 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 16.4 m -126.29 163.24 23.65 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 1.0 110.042 -151.847 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -97.37 -32.63 11.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.127 . . . . 1.0 109.335 173.819 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 10.3 p-10 -86.24 144.59 27.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 1.0 109.251 171.436 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 8.3 t -86.3 134.33 38.66 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.418 1.074 . . . . 1.0 108.292 178.325 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.88 -76.58 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.442 1.759 . . . . 1.0 111.087 166.652 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 1.1 tmt_? -165.16 -60.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 1.0 110.312 175.242 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -147.32 161.39 41.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 1.0 110.954 -170.176 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.25 1.099 0 CA-C-O 117.033 -1.461 . . . . 1.0 109.623 175.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.4 mm-40 . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.33 -0.248 . . . . 1.0 110.33 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 85.6 m -85.21 132.35 34.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.095 . . . . 1.0 108.261 -171.688 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.2 m-20 -81.93 -10.49 59.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.452 1.095 . . . . 1.0 109.274 179.048 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.4 m -127.13 164.3 21.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 1.0 108.277 171.524 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.4 m -87.0 -33.51 19.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 1.0 109.945 169.354 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 75.0 m -108.39 144.1 28.8 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 1.0 110.007 -170.591 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -23.83 13.33 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.531 1.806 . . . . 1.0 110.975 171.524 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -75.74 -17.77 59.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 1.0 110.239 -179.448 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ASN . . . . . 0.4 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 34.3 t-20 -60.22 115.46 13.37 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 1.0 109.256 176.787 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' PRO . . . . . 0.4 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -75.05 -5.35 16.66 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.589 1.836 . . . . 1.0 110.981 -170.804 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' CYS . . . . . 0.421 ' O ' ' HA ' ' A' ' 21' ' ' LEU . 34.3 m -73.7 -31.23 63.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 1.0 108.326 172.634 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 93.3 m -115.05 145.36 42.38 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 1.0 108.332 -174.838 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -83.81 152.51 24.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.439 1.087 . . . . 1.0 109.313 164.834 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.03 -34.98 73.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 1.0 109.326 -178.181 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.86 -39.08 69.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.434 1.084 . . . . 1.0 109.241 -172.162 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 77.7 p -87.42 -30.41 20.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 1.0 110.433 -178.156 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.1 t 69.68 16.66 7.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 1.0 108.263 -172.379 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 31.6 mtmt -148.37 164.7 33.31 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.553 1.158 . . . . 1.0 109.312 -162.401 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.421 ' HA ' ' O ' ' A' ' 13' ' ' CYS . 12.8 mt -62.11 132.12 51.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 1.0 109.312 -163.55 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.439 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -77.99 -66.95 0.28 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 1.0 110.315 162.118 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.506 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.4 Cg_endo -74.95 -168.83 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.457 1.767 . . . . 1.0 111.025 -146.504 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.18 64.16 0.75 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.464 1.103 . . . . 1.0 111.026 163.333 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.506 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -122.18 161.29 23.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 0.777 . . . . 1.0 109.302 -168.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 15.8 mm100 -111.54 -39.25 4.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.47 1.106 . . . . 1.0 110.308 -179.377 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 19.8 p -135.08 163.26 30.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 1.0 108.257 -177.323 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.13 -40.45 2.1 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.453 1.095 . . . . 1.0 111.027 177.221 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 84.0 mt-10 -138.67 158.71 43.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 0.762 . . . . 1.0 110.351 -173.888 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 147.28 170.23 15.36 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.551 1.157 . . . . 1.0 110.983 176.111 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -76.53 -32.09 58.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 0.742 . . . . 1.0 109.279 179.369 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 51.4 t -104.24 5.86 35.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 1.0 108.332 -174.795 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 37.8 t -91.9 91.03 7.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.552 1.157 . . . . 1.0 108.347 -174.076 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 20.7 mt-10 -115.41 138.0 51.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 1.0 110.361 -179.509 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 55.97 32.23 19.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.0 110.287 -170.826 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 24.8 m 64.19 27.41 13.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 1.0 108.261 176.117 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 53.8 mtmt -141.04 153.52 45.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.411 1.069 . . . . 1.0 109.253 -176.434 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' PHE . . . . . 0.409 ' CE1' ' HB2' ' A' ' 62' ' ' ALA . 95.0 m-85 -67.37 105.62 1.84 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 1.0 111.011 173.513 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.1 t -69.92 164.6 23.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 109.954 -171.134 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 25.0 mmt85 -76.41 138.69 40.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.354 -162.48 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.07 119.37 8.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 1.0 109.279 -172.005 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 125.24 -31.32 4.28 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.52 1.138 . . . . 1.0 110.982 -175.29 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.53 132.14 45.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.443 0.731 . . . . 1.0 109.241 179.592 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -63.33 123.15 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.398 1.061 . . . . 1.0 109.303 -173.005 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 6.9 p -92.92 -35.15 13.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 108.273 177.781 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 18.1 ttm180 -138.32 141.57 39.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.623 1.202 . . . . 1.0 110.294 -164.734 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 21.5 mm -88.7 133.53 35.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 1.0 109.258 177.757 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.91 -178.49 4.18 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.483 1.781 . . . . 1.0 110.961 175.315 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 50.4 ptt85 -141.91 162.43 35.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 1.0 110.336 164.663 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 71.44 -102.56 1.12 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.522 1.139 . . . . 1.0 110.988 -179.059 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 21.6 t70 -140.44 26.18 2.17 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 0.781 . . . . 1.0 109.247 170.826 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 25.9 mmt -70.95 157.24 90.76 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 1.0 111.039 -179.319 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 145.85 32.2 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.474 1.776 . . . . 1.0 111.006 177.621 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.3 p-10 -69.98 144.92 52.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 1.0 109.314 175.711 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 48.6 t0 -88.08 145.05 26.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 1.0 109.339 172.073 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.6 mtt180 -126.83 150.4 49.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.122 . . . . 1.0 110.33 -167.793 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -59.68 157.66 11.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 108.366 -172.848 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 21.7 m -103.06 -14.19 16.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 110.37 -175.862 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 64.02 37.47 94.64 Favored Glycine 0 CA--C 1.531 1.082 0 O-C-N 124.589 1.18 . . . . 1.0 110.983 -178.821 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 6.3 tm0? -166.79 -49.51 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 1.0 110.341 -170.054 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 6.7 t -118.57 149.9 40.56 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.543 1.152 . . . . 1.0 110.004 -167.117 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.409 ' HB2' ' CE1' ' A' ' 38' ' ' PHE . . . -93.37 -35.55 12.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.497 1.123 . . . . 1.0 109.26 -163.748 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 14.7 p-10 -69.0 148.91 49.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 1.0 109.336 155.169 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.19 141.91 24.22 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 1.0 108.242 168.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -79.03 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.218 0 O-C-N 124.519 1.8 . . . . 1.0 110.942 174.012 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 22.0 tpp85 -163.12 -50.93 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.571 1.169 . . . . 1.0 110.262 -164.514 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 28.7 t80 -161.27 163.37 30.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.177 . . . . 1.0 110.96 171.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.056 0 CA-C-O 117.046 -1.454 . . . . 1.0 109.579 171.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.32 -0.252 . . . . 1.0 110.32 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 72.0 m -126.17 142.63 51.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.396 1.06 . . . . 1.0 108.343 170.161 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.1 m-20 -83.17 -18.08 40.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 1.0 109.247 176.492 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 38.0 m -124.11 152.55 42.61 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.47 1.106 . . . . 1.0 108.29 174.682 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 6.2 m -91.0 -19.98 22.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 1.0 109.972 175.851 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 72.0 m -110.63 143.48 28.27 Favored Pre-proline 0 C--N 1.326 -0.425 0 O-C-N 124.556 1.16 . . . . 1.0 109.986 -179.513 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -24.06 13.15 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.455 1.766 . . . . 1.0 111.038 170.773 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -71.41 -22.5 61.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 1.0 110.347 -179.708 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ASN . . . . . 0.41 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 33.3 t-20 -58.51 116.39 14.95 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 1.0 109.272 -177.462 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' PRO . . . . . 0.41 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.3 Cg_endo -75.04 -11.97 21.41 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.469 1.773 . . . . 1.0 111.04 -170.705 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.9 m -70.05 -27.67 64.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 1.0 108.275 176.631 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.4 m -110.72 151.62 27.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 1.0 108.31 -174.593 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.7 t70 -65.6 139.77 58.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 1.0 109.315 160.593 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -65.91 -34.14 77.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 1.0 109.268 -168.456 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -84.83 -52.49 5.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 1.0 109.285 -170.824 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' THR . . . . . 0.5 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 5.0 p -92.07 -2.68 56.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 1.0 110.371 -170.8 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.5 ' SG ' ' O ' ' A' ' 18' ' ' THR . 31.7 p 54.17 32.48 16.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 1.0 108.288 165.562 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.21 154.5 48.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 1.0 109.276 -177.842 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 20.0 mt -59.97 133.63 56.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 1.0 109.32 -169.848 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.458 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 9.0 mtm180 -83.88 -60.04 0.34 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 1.0 110.247 171.18 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.522 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.1 Cg_endo -75.02 -172.37 1.24 Allowed 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.544 1.812 . . . . 1.0 110.999 -161.394 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.94 63.89 1.59 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.489 1.118 . . . . 1.0 110.996 163.914 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.522 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -110.52 163.18 13.96 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 0.764 . . . . 1.0 109.253 -170.125 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.4 mt-30 -101.92 -47.24 4.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 1.0 110.257 175.392 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.7 p -138.12 164.94 27.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 1.0 108.293 -172.596 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -108.21 -31.71 3.46 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.539 1.149 . . . . 1.0 111.036 176.266 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -142.04 161.67 37.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 1.0 110.307 -172.176 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 129.15 150.76 7.19 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.435 1.084 . . . . 1.0 111.011 -176.455 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 95.1 mt -63.8 -35.83 81.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 0.794 . . . . 1.0 109.303 -177.069 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' CYS . . . . . 0.538 ' SG ' ' SG ' ' A' ' 45' ' ' CYS . 66.2 m -94.42 3.08 55.63 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 1.0 108.329 -173.012 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 23.7 t -91.38 95.53 10.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 1.0 108.314 -175.631 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.4 mt-10 -112.69 134.07 54.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 110.265 179.692 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 36.0 mt-30 55.77 36.01 26.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 1.0 110.304 -175.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 11.4 m 66.12 19.55 11.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 1.0 108.345 175.47 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 52.6 mtmt -137.44 167.1 22.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 1.0 109.314 -177.103 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -78.0 131.54 37.42 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.571 1.169 . . . . 1.0 110.994 179.276 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 18.2 p -60.38 167.55 2.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 1.0 109.985 -177.559 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 7.2 ppt_? -71.51 161.18 31.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 1.0 110.237 167.595 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -80.99 124.45 29.16 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.497 1.123 . . . . 1.0 109.308 -172.379 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 106.87 -2.77 35.84 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.454 1.096 . . . . 1.0 111.01 176.118 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 9.2 tppt? -65.33 121.19 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 0.733 . . . . 1.0 109.322 173.498 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -62.05 123.52 14.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.607 1.192 . . . . 1.0 109.303 177.598 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 45' ' ' CYS . . . . . 0.993 ' SG ' ' SG ' ' A' ' 57' ' ' CYS . 7.0 m -85.02 -44.28 13.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 1.0 108.28 172.819 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 36.3 ttm105 -139.87 136.16 33.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 1.0 110.305 -157.799 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 20.3 mm -82.8 133.73 48.42 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 1.0 109.249 -177.055 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 174.54 12.61 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.454 1.765 . . . . 1.0 110.998 175.335 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 50.6 ptt85 -138.73 162.18 35.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 1.0 110.374 163.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.86 -103.02 1.13 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.487 1.117 . . . . 1.0 111.025 -178.768 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -139.27 27.24 2.34 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.534 0.785 . . . . 1.0 109.33 171.335 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 64.5 mmm -70.35 157.12 90.72 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 1.0 110.992 179.619 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 144.17 30.21 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.498 1.789 . . . . 1.0 111.007 177.592 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 8.6 p-10 -71.4 135.2 47.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 1.0 109.344 174.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -83.54 131.74 34.97 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.525 1.141 . . . . 1.0 109.257 -179.519 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -126.06 146.04 50.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.098 . . . . 1.0 110.334 -166.805 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' CYS . . . . . 0.993 ' SG ' ' SG ' ' A' ' 45' ' ' CYS . 80.7 m -75.01 144.66 42.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 108.27 174.879 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 7.3 p -86.29 -25.12 25.65 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.495 1.122 . . . . 1.0 110.387 173.009 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 80.1 6.3 89.23 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.556 1.16 . . . . 1.0 110.98 -167.441 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 51.4 mt-30 -113.6 4.66 16.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 0.779 . . . . 1.0 110.32 -179.303 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 59.3 p -154.5 132.06 11.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 1.0 109.989 -170.794 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -75.53 -24.2 56.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 1.0 109.333 -176.674 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 50.1 t0 -96.97 161.45 13.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 1.0 109.281 165.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -87.97 133.24 37.76 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 1.0 108.3 178.891 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -73.58 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.586 1.835 . . . . 1.0 111.006 176.488 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.8 ttm180 -169.41 -53.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 1.0 110.306 -165.858 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 41.9 t80 -165.2 166.66 18.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 1.0 110.951 -178.947 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 86.2 t60 . . . . . 0 C--O 1.249 1.035 0 CA-C-O 116.966 -1.492 . . . . 1.0 109.597 176.031 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.292 -0.262 . . . . 1.0 110.292 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 72.0 m -139.05 138.13 36.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.0 108.311 178.415 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 88.4 m-20 -76.7 -21.99 54.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 1.0 109.246 177.828 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -121.84 157.73 30.46 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.533 1.146 . . . . 1.0 108.293 176.401 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 2.5 m -87.72 -29.28 21.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 1.0 110.04 175.873 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.8 m -109.36 145.15 31.26 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.53 1.144 . . . . 1.0 110.023 -173.275 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.94 -22.45 14.94 Favored 'Trans proline' 0 C--N 1.359 1.099 0 O-C-N 124.451 1.764 . . . . 1.0 111.017 171.958 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 29.1 mm-40 -80.48 -11.81 59.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 1.0 110.373 -177.877 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 26.6 t-20 -62.07 116.79 24.03 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 1.0 109.314 177.56 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -13.26 21.63 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.473 1.775 . . . . 1.0 110.997 -168.446 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.2 m -74.27 -25.24 59.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 1.0 108.341 177.869 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 21.0 m -109.36 149.34 29.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 1.0 108.302 -174.124 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 17.5 t70 -65.38 139.64 58.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 1.0 109.333 161.5 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.99 -35.46 80.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 1.0 109.329 -169.215 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.89 -42.93 15.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 1.0 109.336 -169.187 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' THR . . . . . 0.491 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 2.6 p -103.9 -1.65 27.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.084 . . . . 1.0 110.436 -170.411 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' CYS . . . . . 0.491 ' SG ' ' O ' ' A' ' 18' ' ' THR . 30.4 p 53.89 32.68 15.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 1.0 108.27 164.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.41 153.15 51.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 1.0 109.269 -177.448 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.4 mt -62.4 132.61 53.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 1.0 109.372 -168.572 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ARG . . . . . 0.482 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 11.7 mtm180 -81.77 -58.1 0.49 Allowed Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 1.0 110.332 173.298 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' PRO . . . . . 0.499 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.4 Cg_endo -74.94 -175.07 2.17 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.451 1.764 . . . . 1.0 110.986 -163.117 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.95 62.92 1.64 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.491 1.119 . . . . 1.0 110.991 167.023 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.499 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -113.75 163.68 14.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 0.753 . . . . 1.0 109.322 -165.143 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.1 mt-30 -103.78 -46.35 4.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 1.0 110.261 177.238 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.9 p -139.93 164.55 29.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.416 1.073 . . . . 1.0 108.302 -171.908 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.78 -15.78 8.44 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.117 . . . . 1.0 111.026 174.08 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 91.7 mt-10 -147.61 155.21 41.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 0.725 . . . . 1.0 110.329 -166.27 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 123.74 150.99 8.1 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.598 1.187 . . . . 1.0 111.056 -179.158 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -67.51 -29.44 68.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 0.767 . . . . 1.0 109.352 -174.01 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.7 t -101.12 8.47 42.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 1.0 108.273 -175.01 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.3 t -94.4 107.32 19.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 1.0 108.246 179.676 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 38.0 mt-10 -129.46 137.67 50.99 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.577 1.173 . . . . 1.0 110.315 -179.4 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 56.04 33.54 22.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 1.0 110.295 -171.632 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 17.2 m 64.6 23.9 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 1.0 108.244 175.96 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 42.3 mtpt -140.35 168.12 20.55 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.109 . . . . 1.0 109.322 -176.205 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -79.57 117.68 20.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 1.0 111.02 178.145 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.2 t -68.71 167.41 15.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 1.0 110.001 177.54 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.55 153.78 21.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 1.0 110.281 -172.872 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -58.93 130.8 48.77 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 1.0 109.251 -179.011 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 108.78 -24.96 20.56 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 1.0 111.038 174.073 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.8 135.91 53.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 0.76 . . . . 1.0 109.315 -177.813 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.2 mm -64.46 117.62 5.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 1.0 109.254 -173.925 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.5 p -92.31 -31.63 15.3 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 1.0 108.339 -179.505 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 22.0 ttm105 -140.11 140.94 36.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 1.0 110.295 -174.306 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.3 mm -84.96 134.63 40.97 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 1.0 109.327 175.768 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 140.85 25.83 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.402 1.738 . . . . 1.0 111.003 174.899 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 67.5 ttt-85 -91.9 118.42 30.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 1.0 110.359 161.759 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 80.05 -130.21 9.64 Favored Glycine 0 CA--C 1.531 1.083 0 O-C-N 124.469 1.106 . . . . 1.0 111.005 174.441 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.8 t70 -106.35 10.47 31.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.581 0.812 . . . . 1.0 109.3 -165.253 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 16.4 ptm -81.51 157.37 70.13 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 1.0 110.973 174.639 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.84 34.51 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.562 1.822 . . . . 1.0 110.985 -169.9 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.7 p-10 -69.05 135.76 51.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 1.0 109.342 172.303 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 20.7 t0 -86.65 142.0 28.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 1.0 109.329 177.33 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.4 mtt180 -125.25 148.24 48.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 1.0 110.26 -165.098 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.2 m -63.37 145.14 56.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.102 . . . . 1.0 108.341 -175.829 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 1.2 m -86.56 -22.53 26.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 1.0 110.373 179.858 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 69.81 14.04 69.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.504 1.127 . . . . 1.0 110.994 -174.113 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -136.93 13.21 3.12 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 0.775 . . . . 1.0 110.273 -170.244 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.9 t -168.74 151.68 5.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 1.0 110.033 -166.12 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -80.09 -20.73 44.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.092 . . . . 1.0 109.239 174.287 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -123.18 154.38 38.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 1.0 109.269 -173.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -91.76 142.44 26.63 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 1.0 108.366 -172.669 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.86 -76.67 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.482 1.78 . . . . 1.0 111.0 174.459 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 5.9 tmm_? -165.36 -49.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.448 1.093 . . . . 1.0 110.284 -166.605 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 69.9 t80 -155.81 140.74 17.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 1.0 110.929 161.354 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 82.1 t60 . . . . . 0 C--O 1.249 1.066 0 CA-C-O 116.989 -1.482 . . . . 1.0 109.615 -172.668 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 111.007 -0.837 . . . . 1.0 111.007 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 50.0 mttp -99.86 10.49 41.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.419 0.717 . . . . 1.0 109.265 -175.464 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.8 tt0 -153.56 137.15 15.97 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.537 1.148 . . . . 1.0 110.254 175.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 62.8 m -121.58 145.85 47.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.563 1.164 . . . . 1.0 108.275 -169.781 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -95.79 -15.49 22.52 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.435 1.085 . . . . 1.0 109.358 167.554 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 17.4 m -115.66 167.85 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 1.0 108.254 178.312 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 5.9 m -93.64 -27.45 16.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 1.0 110.019 172.553 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.5 m -109.61 140.89 22.6 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 1.0 109.991 -173.24 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -18.44 18.87 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.473 1.775 . . . . 1.0 111.013 170.119 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.1 mp0 -78.59 -12.2 60.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 1.0 110.284 177.497 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -62.49 131.03 93.84 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 109.32 -175.857 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -28.5 9.05 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.431 1.753 . . . . 1.0 110.961 -175.446 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 22.2 m -65.32 -33.88 77.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 1.0 108.342 -177.38 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 81.2 m -98.4 148.39 23.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 1.0 108.368 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -79.3 150.44 31.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.338 1.024 . . . . 1.0 109.337 157.611 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.86 -35.62 77.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.436 1.085 . . . . 1.0 109.295 -176.675 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.14 -48.67 50.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 1.0 109.302 -172.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 64.2 p -78.64 -32.29 47.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 1.0 110.453 -178.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 70.37 18.28 6.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 1.0 108.352 -170.776 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.0 ttpt -140.46 154.75 46.74 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.453 1.096 . . . . 1.0 109.257 -160.335 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 15.4 mt -58.1 125.7 24.28 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.513 1.133 . . . . 1.0 109.279 -167.78 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.48 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.5 OUTLIER -74.42 -59.33 1.63 Allowed Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.425 1.078 . . . . 1.0 110.321 164.056 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.48 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.0 -176.77 3.04 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.488 1.783 . . . . 1.0 111.035 -155.243 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.91 63.03 2.02 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.522 1.139 . . . . 1.0 110.986 167.081 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -118.05 168.22 10.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 0.764 . . . . 1.0 109.303 -166.119 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 65.3 mt-30 -103.98 -49.89 3.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 1.0 110.347 178.878 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 10.5 p -137.79 171.2 14.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 1.0 108.326 -173.246 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.15 -42.65 0.89 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.564 1.165 . . . . 1.0 111.021 178.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 32.9 mt-10 -140.11 160.87 38.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 0.748 . . . . 1.0 110.291 -175.045 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 134.94 150.16 6.02 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 1.0 110.952 -170.356 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 62.8 mt -70.17 -25.27 63.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 0.749 . . . . 1.0 109.297 -172.921 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 25.1 t -106.93 7.61 30.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 1.0 108.323 -177.486 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.5 t -95.03 99.54 11.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 1.0 108.267 -179.665 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 57.2 mm-40 -121.35 135.97 55.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.562 1.164 . . . . 1.0 110.261 179.866 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.35 33.95 20.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.385 1.053 . . . . 1.0 110.255 -174.534 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 25.5 m 62.37 23.3 13.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 1.0 108.297 179.229 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 83.1 mttt -138.68 164.73 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 1.0 109.368 -171.901 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 7.2 m-85 -80.16 113.21 18.16 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.518 1.136 . . . . 1.0 110.996 178.201 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -63.89 163.19 12.37 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.506 1.129 . . . . 1.0 109.984 -175.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.5 ptm180 -72.99 158.74 34.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.625 1.203 . . . . 1.0 110.325 -175.473 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.13 132.16 46.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 1.0 109.258 179.401 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 103.98 -16.46 50.39 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.517 1.136 . . . . 1.0 110.965 169.654 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 14.4 ttmm -69.1 142.69 54.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 1.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 21.6 mm -71.21 119.71 18.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 1.0 109.255 -174.883 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.9 p -95.39 -29.96 14.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 1.0 108.364 179.676 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 21.9 ttm105 -139.2 138.23 36.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 1.0 110.323 -176.356 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.427 ' HA ' ' HD3' ' A' ' 48' ' ' PRO . 3.4 mp -86.43 132.56 42.56 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 1.0 109.308 172.816 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' PRO . . . . . 0.427 ' HD3' ' HA ' ' A' ' 47' ' ' ILE . 18.3 Cg_endo -74.92 174.2 13.17 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.428 1.752 . . . . 1.0 111.005 -179.114 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 33.6 ptt-85 -145.52 147.82 32.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 1.0 110.313 164.865 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 66.74 -119.0 11.33 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.538 1.149 . . . . 1.0 111.005 -174.308 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 12.1 p-10 -106.38 5.95 29.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 0.795 . . . . 1.0 109.303 -167.231 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -75.4 150.08 84.63 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.396 1.06 . . . . 1.0 110.946 -172.772 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 152.87 41.07 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.506 1.792 . . . . 1.0 111.013 170.112 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -73.03 138.23 45.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 1.0 109.263 172.717 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 42.9 t0 -86.83 143.14 27.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 1.0 109.335 177.539 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.8 mtt180 -126.91 147.64 50.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 1.0 110.266 -168.676 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.2 m -64.36 140.96 58.92 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.573 1.17 . . . . 1.0 108.278 177.119 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -73.66 -35.09 65.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.58 1.175 . . . . 1.0 110.397 167.847 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 75.87 18.85 79.36 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.459 1.099 . . . . 1.0 111.01 -164.273 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -140.6 23.49 2.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.598 0.823 . . . . 1.0 110.254 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 45.4 t -163.22 151.27 13.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 1.0 109.974 -179.689 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -82.73 -26.63 31.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 1.0 109.228 174.866 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 17.7 t70 -105.64 153.58 21.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 1.0 109.242 175.396 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.99 138.91 34.76 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 1.0 108.252 179.289 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -77.88 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.507 1.793 . . . . 1.0 110.982 174.588 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 62.6 ttm-85 -155.05 -55.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 1.0 110.296 -161.595 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' TYR . . . . . 0.42 ' CG ' ' O ' ' A' ' 67' ' ' TYR . 81.7 t80 -151.49 4.69 0.44 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 1.0 110.997 178.162 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 7.9 t-80 . . . . . 0 C--O 1.25 1.085 0 CA-C-O 116.994 -1.479 . . . . 1.0 109.634 -126.966 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.049 0 N-CA-C 110.982 -0.847 . . . . 1.0 110.982 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.5 mmmp? -97.74 12.89 32.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 0.784 . . . . 1.0 109.308 178.698 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -159.05 150.04 20.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 1.0 110.307 174.392 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.1 m -117.72 142.04 47.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.564 1.165 . . . . 1.0 108.284 176.51 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -85.9 -23.3 27.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 1.0 109.283 161.787 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 69.7 m -105.71 179.22 4.33 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.607 1.192 . . . . 1.0 108.304 -178.559 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 7.9 m -94.51 -19.78 20.23 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.451 1.094 . . . . 1.0 110.019 170.518 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 49.1 m -130.67 147.46 66.15 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 1.0 110.051 -175.475 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -25.37 12.1 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.55 1.816 . . . . 1.0 111.049 173.696 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.1 mm-40 -79.88 -11.09 59.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 1.0 110.317 -178.053 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -57.63 121.92 52.39 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 1.0 109.287 173.678 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -7.0 18.73 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.492 1.785 . . . . 1.0 111.016 -174.152 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 35.8 m -73.38 -27.04 61.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 1.0 108.277 170.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 67.5 m -115.1 146.88 40.89 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 1.0 108.264 -175.006 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -74.83 148.26 40.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 1.0 109.296 161.533 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.0 -34.59 71.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 1.0 109.281 -172.834 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.68 -45.34 53.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 1.0 109.24 -170.651 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 73.0 p -82.75 -32.2 27.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.163 . . . . 1.0 110.419 179.824 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 3.9 t 72.13 16.99 5.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 1.0 108.261 -172.035 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 45.6 mtmt -133.04 164.93 25.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 1.0 109.258 -169.698 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.0 mt -59.54 134.03 56.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 1.0 109.35 -163.823 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.441 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -78.53 -67.53 0.25 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 1.0 110.305 155.42 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.449 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.0 Cg_endo -75.03 -170.3 0.76 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.478 1.778 . . . . 1.0 111.007 -144.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.21 65.27 0.96 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.53 1.144 . . . . 1.0 111.014 162.437 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.449 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -120.95 159.47 25.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 0.742 . . . . 1.0 109.328 -171.685 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.1 mm100 -104.81 -35.87 7.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.412 1.07 . . . . 1.0 110.321 -178.586 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.5 p -145.12 172.77 12.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 1.0 108.266 179.546 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -103.94 -53.56 0.84 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.501 1.125 . . . . 1.0 110.963 169.903 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -143.11 168.49 19.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.793 . . . . 1.0 110.306 -168.593 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 130.58 151.54 7.14 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.53 1.144 . . . . 1.0 111.0 -165.921 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 33.2 mt -64.05 -28.56 69.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 0.737 . . . . 1.0 109.316 -172.422 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 34.9 t -109.65 12.19 24.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 1.0 108.229 -174.158 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.0 t -101.86 117.02 33.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 1.0 108.385 175.89 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 55.8 mt-10 -135.78 142.93 44.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.422 1.076 . . . . 1.0 110.353 173.577 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.56 32.63 20.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.582 1.176 . . . . 1.0 110.302 -177.329 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.0 m 63.4 22.79 13.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 1.0 108.266 178.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -140.11 166.95 23.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 1.0 109.313 -172.836 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -82.23 123.99 29.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.414 1.071 . . . . 1.0 110.953 178.451 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 t -64.65 165.82 9.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 1.0 110.051 -178.326 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 94.4 mtt-85 -74.84 152.18 38.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.132 . . . . 1.0 110.266 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.95 134.68 48.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 1.0 109.247 -176.524 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 100.64 -12.63 59.62 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.542 1.151 . . . . 1.0 110.942 173.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 13.0 ttpp -67.8 127.71 33.82 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.51 0.771 . . . . 1.0 109.277 174.926 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -61.64 121.61 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.0 109.369 -179.07 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.3 p -89.42 -35.82 15.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 1.0 108.349 -177.528 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -147.41 146.2 29.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.32 -168.119 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 20.8 mm -87.1 136.78 33.46 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.398 1.061 . . . . 1.0 109.305 -174.55 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 141.76 26.94 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.539 1.81 . . . . 1.0 110.979 174.146 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 45.6 ttt180 -71.33 81.41 0.75 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 1.0 110.249 168.596 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.96 -87.06 0.38 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.467 1.104 . . . . 1.0 110.936 172.444 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.7 p-10 -98.28 4.84 48.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.558 0.799 . . . . 1.0 109.263 -161.115 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -83.26 159.72 61.43 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 1.0 111.068 177.56 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 142.51 28.29 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.48 1.779 . . . . 1.0 111.004 168.475 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -69.84 141.33 53.26 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.471 1.107 . . . . 1.0 109.372 177.616 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -91.6 142.02 28.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 1.0 109.337 177.77 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -124.89 156.55 37.74 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 1.0 110.299 -164.305 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.6 m -73.64 139.33 45.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 1.0 108.314 174.616 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -80.66 -27.71 37.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 1.0 110.358 170.367 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.27 10.62 78.86 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 1.0 110.994 -170.918 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 19.6 mt-30 -125.3 7.79 7.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.441 0.73 . . . . 1.0 110.343 -178.794 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 64.8 p -155.41 143.12 19.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 1.0 109.971 -170.331 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -82.58 -32.79 28.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 1.0 109.278 -178.914 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -87.11 153.7 21.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 1.0 109.283 168.917 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 5.8 t -83.31 130.09 58.04 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 1.0 108.298 172.24 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -70.66 0.02 OUTLIER 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.478 1.778 . . . . 1.0 111.023 171.53 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.74 -50.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 1.0 110.292 -175.697 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 13.7 t80 -158.22 161.42 37.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 1.0 110.993 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 1.4 t60 . . . . . 0 C--O 1.25 1.08 0 CA-C-O 117.038 -1.458 . . . . 1.0 109.597 -172.961 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.061 0 N-CA-C 110.987 -0.845 . . . . 1.0 110.987 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.5 mtmm -126.82 113.4 16.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 1.0 109.291 179.732 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.4 mp0 -105.31 133.06 50.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.122 . . . . 1.0 110.34 -177.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.9 m -115.13 138.74 50.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 1.0 108.261 -177.07 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.7 m-20 -73.42 -25.62 60.61 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.439 1.087 . . . . 1.0 109.335 170.938 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 56.4 m -109.52 169.42 8.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.582 1.176 . . . . 1.0 108.35 179.497 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 m -80.41 -27.27 38.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 1.0 110.004 172.118 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.8 m -130.65 148.97 72.2 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 1.0 110.003 -169.616 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -25.37 11.85 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.466 1.771 . . . . 1.0 111.043 169.757 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -72.75 -17.25 61.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 1.0 110.271 178.929 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 18.2 t-20 -57.41 119.83 35.38 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 1.0 109.313 175.391 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -9.79 20.99 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.585 1.834 . . . . 1.0 110.978 -170.681 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 36.0 m -74.13 -28.05 61.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 1.0 108.373 173.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 10.0 m -106.19 143.23 34.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.083 . . . . 1.0 108.32 -174.021 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 43.1 t0 -63.31 134.44 55.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 1.0 109.259 159.344 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.86 -34.62 78.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 1.0 109.273 -175.908 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.86 -58.88 3.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 1.0 109.328 -173.828 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 14.1 p -87.59 -13.31 43.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 1.0 110.365 -171.47 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 70.59 25.24 4.23 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 1.0 108.298 169.877 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -137.48 159.48 41.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.144 . . . . 1.0 109.248 -169.729 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.9 mt -62.1 127.92 33.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 1.0 109.266 -170.523 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.458 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -75.23 -61.72 0.94 Allowed Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.567 1.167 . . . . 1.0 110.344 163.511 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.458 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.98 -175.24 2.26 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.457 1.767 . . . . 1.0 111.031 -152.313 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.79 63.72 1.2 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.501 1.126 . . . . 1.0 111.0 165.938 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.31 164.36 16.42 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 0.775 . . . . 1.0 109.295 -168.138 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 34.4 mt-30 -105.68 -43.03 5.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 1.0 110.306 179.547 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 19.8 p -141.18 175.62 9.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 1.0 108.288 -175.121 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -120.75 -50.21 0.27 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.536 1.148 . . . . 1.0 111.035 170.808 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -119.29 166.73 12.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.413 0.714 . . . . 1.0 110.353 -169.452 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 113.93 146.86 9.51 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.526 1.141 . . . . 1.0 110.981 -172.516 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 27.7 mt -67.66 -26.89 66.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.433 0.725 . . . . 1.0 109.337 -171.461 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 35.7 t -100.26 7.11 44.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 1.0 108.324 -174.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.2 t -95.76 109.46 21.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 1.0 108.292 175.565 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.2 mt-10 -127.66 135.65 50.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 1.0 110.366 177.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 28.1 tp60 58.85 34.64 23.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.108 . . . . 1.0 110.364 -175.642 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 16.9 m 63.94 23.39 13.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.397 1.061 . . . . 1.0 108.215 176.894 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -139.76 166.63 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 1.0 109.289 -176.07 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.1 m-85 -79.2 118.85 21.53 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.471 1.107 . . . . 1.0 110.992 177.725 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 t -62.21 163.87 7.7 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.589 1.181 . . . . 1.0 110.017 -178.333 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 53.4 ptt85 -67.61 156.29 37.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 1.0 110.29 -178.743 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -66.56 136.59 55.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 1.0 109.269 175.326 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 102.73 -10.8 56.1 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.531 1.145 . . . . 1.0 110.979 169.406 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 10.1 tppt? -71.36 116.84 12.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 0.764 . . . . 1.0 109.29 177.546 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -58.98 117.42 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 1.0 109.344 178.607 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.0 p -106.76 -13.24 15.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 1.0 108.305 -171.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 28.5 ttm105 -149.24 142.02 24.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 1.0 110.307 176.437 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 12.0 mm -88.26 137.59 30.9 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 1.0 109.33 175.608 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 167.89 26.05 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.437 1.756 . . . . 1.0 110.962 171.363 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 30.9 ptt180 -147.42 30.01 0.93 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 1.0 110.263 -176.239 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -173.52 -131.56 1.41 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 1.0 110.951 -177.628 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -99.27 10.4 41.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 0.735 . . . . 1.0 109.305 -178.704 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 24.8 mmt -83.04 155.5 67.4 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 1.0 111.024 179.627 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 162.38 37.11 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.516 1.798 . . . . 1.0 111.029 177.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -69.21 125.83 27.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.457 1.098 . . . . 1.0 109.335 171.536 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -76.58 124.76 28.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.142 . . . . 1.0 109.304 178.431 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 81.1 mtt180 -110.2 156.59 20.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.464 1.103 . . . . 1.0 110.278 -173.051 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.2 m -65.21 133.2 51.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 1.0 108.3 167.655 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 3.0 p -77.7 -33.86 52.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.395 1.059 . . . . 1.0 110.43 171.236 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 95.19 -26.55 18.71 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.496 1.122 . . . . 1.0 111.035 -169.55 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -101.65 15.99 27.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 0.774 . . . . 1.0 110.319 -179.111 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 9.3 m -139.12 137.36 36.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.0 110.042 -175.153 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -80.94 -28.06 35.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.551 1.157 . . . . 1.0 109.29 170.725 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 23.1 t70 -95.73 156.78 16.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 109.279 178.561 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 8.3 t -78.6 114.36 42.71 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 1.0 108.319 167.416 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.94 -80.24 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.52 1.8 . . . . 1.0 110.955 -175.52 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -161.68 -55.86 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 1.0 110.332 -161.501 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 62.4 t80 -166.4 158.3 13.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 111.034 174.686 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 13.6 t-80 . . . . . 0 C--O 1.25 1.119 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.569 174.445 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 110.965 -0.854 . . . . 1.0 110.965 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 mmmm -99.38 15.15 27.25 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.508 0.769 . . . . 1.0 109.254 -178.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.6 tp10 -153.56 140.32 19.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 1.0 110.35 175.32 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 80.7 m -124.31 139.39 53.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.133 . . . . 1.0 108.299 -172.477 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.5 m-20 -83.94 -23.69 31.01 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.507 1.129 . . . . 1.0 109.287 162.563 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 67.2 m -103.05 176.4 5.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 108.298 -178.786 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 19.5 m -89.55 -17.52 28.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.168 . . . . 1.0 110.027 172.653 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 62.9 m -140.9 149.4 56.05 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 1.0 110.029 -170.533 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -24.64 12.7 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.453 1.765 . . . . 1.0 111.007 171.766 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 42.3 mm-40 -79.61 -11.41 59.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 1.0 110.272 -179.769 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -57.65 123.54 63.27 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 1.0 109.257 173.902 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 -13.83 21.29 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.529 1.805 . . . . 1.0 111.01 -170.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.8 m -74.37 -25.58 59.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 1.0 108.284 176.099 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 52.8 m -106.72 153.86 21.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.0 108.264 -179.235 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -82.36 148.0 28.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 1.0 109.325 160.022 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.22 -33.27 73.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.46 1.1 . . . . 1.0 109.277 -172.01 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.76 -49.01 33.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 1.0 109.361 -171.757 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 75.9 p -82.12 -33.13 29.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 1.0 110.422 -177.26 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.8 t 70.3 23.32 5.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 1.0 108.371 -170.687 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.09 154.42 47.48 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.522 1.139 . . . . 1.0 109.324 -169.149 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.4 mt -58.38 132.79 54.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.165 . . . . 1.0 109.292 -169.257 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.487 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 14.5 mtm180 -83.0 -58.62 0.41 Allowed Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.125 . . . . 1.0 110.338 170.397 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.487 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.2 Cg_endo -75.04 -175.84 2.58 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.509 1.794 . . . . 1.0 110.974 -162.349 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.6 62.69 1.91 Allowed Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.599 1.187 . . . . 1.0 110.998 167.068 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.467 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -115.59 164.83 13.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 0.744 . . . . 1.0 109.321 -165.947 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.5 mm100 -107.85 -41.15 5.06 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.486 1.116 . . . . 1.0 110.306 -176.124 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 8.8 p -141.29 171.96 13.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 1.0 108.269 179.866 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -112.27 -44.46 0.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.508 1.13 . . . . 1.0 110.977 170.827 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -127.53 166.47 17.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 0.747 . . . . 1.0 110.335 -171.923 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 124.87 147.98 7.23 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.497 1.123 . . . . 1.0 111.033 -173.33 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 21.3 mt -62.34 -32.3 73.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.597 0.822 . . . . 1.0 109.369 -174.086 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 45.0 t -103.81 7.91 37.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 1.0 108.288 -173.087 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 20.7 t -92.09 105.37 17.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.613 1.196 . . . . 1.0 108.304 177.345 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 26.3 mm-40 -130.38 141.57 50.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.159 . . . . 1.0 110.291 176.421 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 58.22 30.1 18.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.0 110.309 -171.282 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 11.1 m 64.38 23.99 13.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 1.0 108.304 178.755 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 87.4 mttt -138.19 163.85 30.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.089 . . . . 1.0 109.28 -171.66 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 4.9 m-85 -81.84 107.03 14.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 1.0 111.002 179.648 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -66.19 161.21 22.53 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.541 1.15 . . . . 1.0 109.935 -169.487 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 17.6 ptp180 -77.84 152.5 33.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.138 . . . . 1.0 110.292 -168.139 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -66.02 131.72 46.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 109.307 -172.28 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 106.93 -23.86 26.6 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.536 1.148 . . . . 1.0 110.929 175.762 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 5.8 tppt? -68.24 136.1 53.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.515 0.774 . . . . 1.0 109.243 179.89 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.1 mm -62.85 121.89 12.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 1.0 109.324 -173.282 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.8 p -94.48 -31.73 13.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 1.0 108.3 -178.356 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -149.66 145.75 26.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 1.0 110.267 -173.291 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 18.6 mm -87.27 136.62 33.33 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 1.0 109.248 178.445 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 150.43 37.99 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.51 1.795 . . . . 1.0 111.032 171.929 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 9.0 ptm180 -146.54 27.42 1.11 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.552 1.158 . . . . 1.0 110.341 -175.539 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -163.61 -123.47 0.66 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.546 1.154 . . . . 1.0 110.949 -177.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -109.6 8.71 25.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.446 0.733 . . . . 1.0 109.289 -174.183 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 14.0 ptt? -104.61 155.97 36.62 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 1.0 111.033 -173.093 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 164.19 33.87 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.538 1.81 . . . . 1.0 111.025 -172.473 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -64.62 123.93 20.56 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 1.1 . . . . 1.0 109.294 172.433 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -83.52 141.11 31.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 1.0 109.265 -176.906 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.6 mtt180 -129.74 147.23 51.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 1.0 110.323 -162.391 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.7 m -64.45 153.16 39.64 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.496 1.122 . . . . 1.0 108.332 178.186 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 5.5 m -105.09 -21.66 13.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 1.0 110.408 -160.521 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 70.08 56.1 8.41 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.513 1.133 . . . . 1.0 110.933 -164.234 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 38.1 tt0 -163.27 -53.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 0.724 . . . . 1.0 110.224 -164.412 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.0 t -137.35 153.38 50.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 1.0 109.963 -145.189 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.59 -26.79 55.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.321 175.545 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 15.1 t70 -118.17 158.75 24.52 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.476 1.11 . . . . 1.0 109.255 -178.747 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.34 142.92 38.33 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.424 1.077 . . . . 1.0 108.286 -175.558 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -69.94 0.02 OUTLIER 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.458 1.767 . . . . 1.0 111.035 163.795 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 6.6 tpt85 -169.75 -52.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 1.0 110.35 -166.907 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 50.0 t80 -160.38 167.69 26.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.158 . . . . 1.0 111.001 179.466 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 57.5 t60 . . . . . 0 C--O 1.25 1.102 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.632 174.857 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 N-CA-C 110.991 -0.844 . . . . 1.0 110.991 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.37 121.91 11.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 0.79 . . . . 1.0 109.315 171.166 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 20.3 mt-10 -146.39 156.77 43.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.0 110.357 -165.201 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 77.2 m -134.11 134.65 42.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 1.0 108.351 176.593 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -82.69 -17.65 43.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 1.0 109.324 170.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 73.9 m -111.86 173.54 6.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 1.0 108.293 177.809 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 66.8 m -95.3 -10.25 30.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 1.0 110.074 172.798 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.0 m -141.02 146.22 42.59 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 1.0 109.988 -173.097 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -25.63 11.69 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.446 1.761 . . . . 1.0 110.971 172.45 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 17.1 tp10 -71.7 -22.85 61.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.415 1.072 . . . . 1.0 110.281 179.532 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 30.3 t-20 -55.62 116.44 11.98 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 1.0 109.296 178.888 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 -4.48 15.45 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.502 1.79 . . . . 1.0 110.988 -174.26 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.402 ' O ' ' HA ' ' A' ' 21' ' ' LEU . 44.4 m -70.96 -30.38 66.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 1.0 108.275 169.636 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.1 m -110.3 148.57 31.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 1.079 . . . . 1.0 108.318 -178.205 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -75.68 144.32 41.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 1.0 109.284 158.649 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.22 -34.0 72.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 1.0 109.292 -171.296 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.7 -46.1 48.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 1.0 109.296 -169.541 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 55.2 p -88.68 -22.29 23.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 1.0 110.424 -177.907 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 70.06 26.19 4.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 1.0 108.34 179.58 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.3 ttmt -141.55 157.37 45.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.59 1.181 . . . . 1.0 109.282 -164.269 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.402 ' HA ' ' O ' ' A' ' 13' ' ' CYS . 15.1 mt -60.6 131.11 49.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.422 1.076 . . . . 1.0 109.271 -165.602 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.436 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -77.42 -67.35 0.28 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 1.0 110.3 159.429 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.488 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.3 Cg_endo -74.96 -170.04 0.72 Allowed 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.468 1.773 . . . . 1.0 111.026 -145.259 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.89 65.22 0.88 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.483 1.114 . . . . 1.0 110.988 162.776 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.488 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -117.98 163.06 17.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 0.786 . . . . 1.0 109.325 -170.46 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -102.2 -46.87 4.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 110.321 172.142 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.1 p -137.87 168.09 20.41 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.471 1.107 . . . . 1.0 108.342 -170.83 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.51 -41.48 1.88 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.387 1.054 . . . . 1.0 111.016 178.498 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -141.41 164.59 29.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.567 0.804 . . . . 1.0 110.287 -172.614 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.26 152.64 7.32 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.497 1.123 . . . . 1.0 110.964 -173.518 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 90.9 mt -72.51 -25.84 61.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 0.788 . . . . 1.0 109.313 -174.151 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 45.6 t -103.37 5.23 37.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 108.294 -178.653 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.3 t -94.69 94.77 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 1.0 108.251 -179.552 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 63.3 mm-40 -115.97 135.04 54.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 1.0 110.253 -179.382 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 27.6 tp60 57.81 35.42 25.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 1.0 110.252 -173.254 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 14.7 m 65.14 22.43 12.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 1.0 108.266 175.926 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 24.7 mtmm -142.68 163.46 32.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.477 1.111 . . . . 1.0 109.323 -172.045 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -77.18 115.39 16.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 1.0 111.0 -179.525 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.3 t -65.33 160.4 21.85 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.468 1.105 . . . . 1.0 110.026 -175.403 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 14.9 ptm180 -69.46 147.31 51.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 1.0 110.35 -171.384 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.07 127.57 33.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 1.0 109.233 -173.587 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.01 -19.94 20.15 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.497 1.123 . . . . 1.0 111.029 176.285 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 24.5 ttmt -71.02 131.5 43.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 0.738 . . . . 1.0 109.281 -178.089 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.6 mp -68.32 121.16 17.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 1.0 109.287 -172.925 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.6 p -108.22 -12.5 15.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 1.0 108.245 -173.064 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.0 ttm105 -147.3 136.74 22.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 1.0 110.305 173.108 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.1 mp -84.96 134.2 41.78 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 1.0 109.321 179.232 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 155.17 42.91 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.497 1.788 . . . . 1.0 111.002 178.58 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 34.1 ptt-85 -136.08 163.69 29.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 1.0 110.302 163.631 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 73.41 -101.7 1.19 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.46 1.1 . . . . 1.0 111.026 -178.379 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 41.4 t0 -140.21 28.66 2.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 0.786 . . . . 1.0 109.246 171.23 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 88.0 mtp -68.19 153.35 95.6 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 1.0 111.024 177.569 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.73 34.19 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.487 1.783 . . . . 1.0 110.989 166.722 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 7.8 p-10 -68.41 123.73 21.6 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 1.0 109.346 171.441 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -85.98 137.22 32.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 1.0 109.318 -179.411 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -125.39 151.83 45.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 1.0 110.252 -163.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 16.8 m -61.39 139.09 58.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.135 . . . . 1.0 108.252 172.089 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 17.4 p -90.49 -22.13 21.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.576 1.173 . . . . 1.0 110.438 173.423 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 77.69 11.31 85.57 Favored Glycine 0 CA--C 1.532 1.094 0 O-C-N 124.457 1.098 . . . . 1.0 110.954 -168.854 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.6 mm-40 -133.77 18.23 3.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 0.805 . . . . 1.0 110.394 -179.104 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 48.3 t -154.98 140.78 18.14 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.533 1.146 . . . . 1.0 109.985 -178.718 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -79.94 -21.57 43.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 1.0 109.325 175.811 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -110.36 157.68 19.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 1.0 109.315 -178.763 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.2 t -77.36 117.88 68.31 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 1.0 108.328 -179.599 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -74.43 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.411 1.743 . . . . 1.0 111.012 -179.637 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 45.8 ttp85 -170.65 -49.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 1.0 110.3 -170.413 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 32.8 t80 -160.54 170.31 21.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 1.0 110.988 175.37 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 67.8 t60 . . . . . 0 C--O 1.249 1.074 0 CA-C-O 116.963 -1.494 . . . . 1.0 109.594 177.799 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.939 -0.865 . . . . 1.0 110.939 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 33.5 mtmm -81.21 142.97 32.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 0.756 . . . . 1.0 109.343 -179.161 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.4 tm-20 -154.41 137.43 15.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 1.0 110.248 179.861 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 78.3 m -105.68 135.76 46.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 1.0 108.345 -176.298 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 91.4 m-20 -69.61 -30.21 67.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 1.0 109.293 167.397 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 72.3 m -105.23 174.25 5.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 1.0 108.276 -176.899 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 21.0 m -91.9 -17.77 24.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 1.0 110.028 176.312 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 56.1 m -143.21 148.44 44.67 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 1.0 109.982 -167.095 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -23.17 13.96 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.468 1.773 . . . . 1.0 111.005 169.92 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.3 mp0 -68.95 -24.33 64.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 1.0 110.259 176.42 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.5 t-20 -59.17 113.85 7.85 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 1.0 109.313 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -9.68 20.95 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.502 1.79 . . . . 1.0 110.991 -172.165 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 78.9 m -75.9 -16.8 59.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 1.0 108.24 174.318 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 37.6 m -116.43 156.38 26.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 1.0 108.367 175.693 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.5 t70 -83.81 146.25 28.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 1.0 109.251 162.483 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.87 -33.87 72.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 1.0 109.332 -174.427 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.47 -50.19 34.02 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.503 1.127 . . . . 1.0 109.265 -171.768 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 59.9 p -87.69 -23.06 24.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.503 1.127 . . . . 1.0 110.396 -175.136 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 68.43 28.95 5.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 1.0 108.347 179.763 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.4 ttmm -141.59 156.12 45.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.152 . . . . 1.0 109.346 -166.231 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 62.0 mt -56.83 128.29 35.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 1.0 109.319 -163.754 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.553 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.1 ttp180 -74.65 -60.92 1.21 Allowed Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 1.0 110.277 178.568 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.688 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.3 Cg_endo -75.05 -171.73 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.512 1.796 . . . . 1.0 110.967 -170.281 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.55 64.25 2.94 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.477 1.111 . . . . 1.0 111.056 161.48 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.688 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -100.44 167.48 10.35 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 0.724 . . . . 1.0 109.24 -168.506 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 74.2 mt-30 -100.31 -43.92 6.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 1.0 110.273 169.917 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 18.1 p -145.73 166.6 25.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 1.0 108.294 -170.786 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -123.06 -6.52 7.59 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.542 1.151 . . . . 1.0 110.941 171.393 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -143.41 154.58 43.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.463 0.743 . . . . 1.0 110.36 -162.34 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 108.0 150.09 15.2 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.422 1.076 . . . . 1.0 111.065 -178.848 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -60.47 -35.34 75.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 1.0 109.321 -175.254 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 22.5 m -99.46 17.22 20.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.485 1.116 . . . . 1.0 108.314 -169.028 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 19.4 t -97.81 103.74 15.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 1.0 108.307 175.081 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -124.12 137.64 54.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 1.0 110.388 178.802 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 25.7 tt0 59.05 31.57 21.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 1.0 110.351 -172.8 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.2 m 63.23 25.07 14.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 1.0 108.318 178.27 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 54.3 mtmt -140.57 166.35 24.98 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.456 1.097 . . . . 1.0 109.275 -176.706 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -72.2 124.54 25.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 1.0 111.026 178.919 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.411 ' OG ' ' N ' ' A' ' 40' ' ' ARG . 18.3 t -72.44 -179.89 3.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 1.0 109.965 -168.643 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' ARG . . . . . 0.411 ' N ' ' OG ' ' A' ' 39' ' ' SER . 63.0 ttp85 -85.33 140.58 30.68 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.521 1.138 . . . . 1.0 110.278 -168.656 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -59.07 113.64 2.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 1.0 109.298 178.838 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 107.23 -6.39 36.6 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.546 1.154 . . . . 1.0 110.964 175.067 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 2.7 tppt? -67.32 137.37 56.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 0.79 . . . . 1.0 109.324 176.717 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.6 mm -69.15 121.56 18.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 1.0 109.3 -179.13 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 17.2 p -91.84 -36.82 13.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 1.0 108.244 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 32.1 ttm105 -144.87 141.0 28.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.114 . . . . 1.0 110.329 -169.207 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 22.0 mm -84.86 134.48 41.52 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 1.0 109.326 -179.652 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 172.53 16.18 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.451 1.764 . . . . 1.0 110.947 176.754 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 39.6 ptt180 -145.45 158.49 43.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 1.0 110.278 162.728 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 76.58 -105.37 2.0 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.547 1.155 . . . . 1.0 110.964 -177.12 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.4 t0 -137.86 26.9 2.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 0.749 . . . . 1.0 109.276 174.317 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -74.32 155.59 87.77 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.137 . . . . 1.0 111.041 178.215 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 147.25 34.01 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.444 1.76 . . . . 1.0 111.01 174.923 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -70.68 129.72 39.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 1.0 109.264 172.218 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 42.1 m-20 -86.21 141.95 28.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 1.0 109.292 -176.939 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.5 mtt180 -126.61 155.32 42.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 1.0 110.324 -162.585 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 70.9 m -82.12 145.31 30.21 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.584 1.177 . . . . 1.0 108.239 172.506 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 4.3 p -84.14 -25.92 29.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 1.0 110.465 173.534 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.64 16.23 80.92 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.496 1.123 . . . . 1.0 111.038 -168.063 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.0 mm-40 -129.33 14.29 6.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.42 0.717 . . . . 1.0 110.323 175.862 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 34.2 t -154.4 138.09 16.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 1.0 110.052 -176.94 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.41 -22.69 54.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 1.0 109.213 174.256 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 22.4 t70 -93.93 160.69 14.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 1.0 109.273 172.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 5.7 t -85.64 125.6 68.75 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 1.0 108.296 169.079 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -70.12 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.548 1.815 . . . . 1.0 111.009 170.901 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 49.5 ttp85 -168.82 -54.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 1.0 110.322 179.205 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 25.0 t80 -157.99 165.26 35.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 1.0 110.947 -176.812 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 60.3 t60 . . . . . 0 C--O 1.249 1.07 0 CA-C-O 116.949 -1.501 . . . . 1.0 109.579 -178.564 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 110.966 -0.853 . . . . 1.0 110.966 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.1 ttmt 58.87 -155.66 0.35 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.549 0.794 . . . . 1.0 109.305 -165.295 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -156.05 150.16 25.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.552 1.158 . . . . 1.0 110.277 177.704 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 59.5 m -115.56 139.91 49.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 1.0 108.374 175.397 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 71.9 m-20 -81.79 -25.18 35.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 1.0 109.294 165.668 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -107.58 165.04 11.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 1.0 108.318 -177.852 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.6 m -85.94 -28.47 24.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 1.0 109.992 174.794 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.1 m -111.63 145.69 33.14 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 1.0 109.956 -173.401 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -22.4 14.92 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.555 1.818 . . . . 1.0 111.021 171.045 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -88.51 0.26 56.49 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.498 1.123 . . . . 1.0 110.273 -178.113 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ASN . . . . . 0.413 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 22.4 t-20 -63.48 131.82 94.96 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 1.0 109.298 179.549 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -74.98 -28.62 9.05 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.462 1.769 . . . . 1.0 110.966 -173.903 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 36.0 m -69.12 -26.94 65.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.09 . . . . 1.0 108.317 -177.244 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 59.5 m -101.25 154.63 18.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.0 108.316 178.528 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -85.83 149.04 25.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 1.0 109.27 157.919 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.21 -32.52 71.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.528 1.143 . . . . 1.0 109.337 -172.569 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.95 -51.36 18.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.125 . . . . 1.0 109.267 -171.3 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 38.1 p -83.1 -23.12 33.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 1.0 110.407 -178.03 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.2 t 69.3 17.3 8.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 108.356 -179.567 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.8 mtpt -137.39 163.97 29.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 1.0 109.268 -166.109 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.2 mt -60.49 135.29 57.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 109.283 -164.578 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.464 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 14.0 mtm180 -84.16 -59.77 0.34 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 1.0 110.3 168.505 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.464 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.04 -176.93 3.14 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.463 1.77 . . . . 1.0 110.972 -160.738 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.68 63.15 1.92 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.516 1.135 . . . . 1.0 111.014 166.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.448 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -115.03 167.21 11.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.442 0.731 . . . . 1.0 109.321 -166.092 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -101.1 -50.55 3.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 1.0 110.301 178.555 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 6.4 p -137.57 171.77 13.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 1.0 108.323 -174.194 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -112.09 -41.17 1.1 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.497 1.123 . . . . 1.0 110.993 173.185 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -139.97 161.96 36.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 0.77 . . . . 1.0 110.357 -171.438 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 134.13 152.92 6.82 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.498 1.123 . . . . 1.0 111.015 -176.175 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -64.51 -31.06 72.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 0.775 . . . . 1.0 109.275 -176.504 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 34.0 t -103.43 12.27 35.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.16 . . . . 1.0 108.344 -173.747 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.3 t -106.45 123.29 47.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 1.0 108.317 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.1 150.06 38.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.516 1.135 . . . . 1.0 110.322 169.592 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 24.8 tp60 58.28 28.29 16.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 1.0 110.253 -176.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 10.3 m 63.92 24.77 13.77 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.48 1.113 . . . . 1.0 108.287 -179.529 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 56.4 mtmt -137.57 168.81 18.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 1.0 109.309 -175.935 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -83.25 138.02 33.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.181 . . . . 1.0 111.033 178.283 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.414 ' OG ' ' N ' ' A' ' 40' ' ' ARG . 20.9 t -83.22 -179.46 7.41 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.494 1.121 . . . . 1.0 110.019 179.584 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' ARG . . . . . 0.414 ' N ' ' OG ' ' A' ' 39' ' ' SER . 2.9 tmt_? -96.12 140.83 30.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 110.279 -161.085 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.46 114.97 1.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 1.0 109.323 -178.446 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 122.96 -25.3 6.46 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.514 1.134 . . . . 1.0 110.954 176.11 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.53 120.01 11.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 0.722 . . . . 1.0 109.336 -174.517 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.4 mp -57.56 120.23 3.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 1.0 109.383 -178.857 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 4.8 p -106.62 -16.23 14.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 1.0 108.275 -173.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 17.0 ttm180 -142.79 143.84 32.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.484 1.115 . . . . 1.0 110.318 178.603 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 17.5 mm -89.94 135.22 30.53 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 1.0 109.27 177.466 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 156.32 42.71 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.568 1.825 . . . . 1.0 110.967 172.29 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 8.9 ptm180 -146.43 28.79 1.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.069 . . . . 1.0 110.295 -175.671 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -170.94 -130.09 1.19 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.53 1.144 . . . . 1.0 111.014 -179.275 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 5.0 t70 -102.56 13.53 34.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 1.0 109.321 -179.754 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 12.2 ptm -91.27 156.28 43.81 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 1.0 111.029 -178.29 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 152.29 40.48 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.52 1.8 . . . . 1.0 110.991 -179.127 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -61.53 121.36 12.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.575 1.172 . . . . 1.0 109.313 168.024 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 29.2 t0 -77.79 136.3 38.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 1.0 109.26 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -118.24 157.69 26.54 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.473 1.108 . . . . 1.0 110.303 -168.824 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 13.7 m -65.04 138.59 58.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 1.0 108.281 168.711 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 6.6 p -80.83 -28.99 35.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.586 1.179 . . . . 1.0 110.319 173.197 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 83.81 6.81 86.6 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.509 1.131 . . . . 1.0 111.047 -168.086 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -134.76 21.38 3.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 0.796 . . . . 1.0 110.326 178.191 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 3.3 m -149.7 142.28 24.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 1.0 110.019 -173.796 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -89.46 -23.06 22.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.481 1.113 . . . . 1.0 109.336 171.291 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -92.46 160.55 15.02 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.566 1.166 . . . . 1.0 109.366 176.841 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.8 t -84.15 114.93 57.61 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 1.0 108.321 165.939 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -83.09 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.419 1.747 . . . . 1.0 110.979 -176.058 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 63.2 ttm-85 -155.47 -53.96 0.09 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.562 1.164 . . . . 1.0 110.305 -169.73 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 53.3 t80 -165.35 157.53 15.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.598 1.186 . . . . 1.0 110.959 172.897 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 15.8 t-80 . . . . . 0 C--O 1.25 1.082 0 CA-C-O 116.963 -1.494 . . . . 1.0 109.617 173.572 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 N-CA-C 111.006 -0.837 . . . . 1.0 111.006 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 39.5 ttpt -69.53 140.79 53.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 0.8 . . . . 1.0 109.371 179.328 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -154.72 149.88 26.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 1.0 110.291 177.387 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 84.0 m -141.19 138.6 33.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.57 1.169 . . . . 1.0 108.282 -179.725 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.7 m-20 -82.24 -18.39 42.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 1.0 109.275 177.199 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 22.8 m -124.3 148.14 47.64 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.518 1.136 . . . . 1.0 108.275 174.143 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 28.0 m -78.93 -29.41 44.13 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 1.0 109.96 176.312 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.4 m -109.19 143.29 27.38 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 1.0 110.017 -175.404 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.89 -22.59 14.92 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 1.0 110.998 171.231 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -76.89 -15.3 59.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 1.0 110.314 179.777 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 30.2 t-20 -61.54 116.06 18.33 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 1.0 109.3 176.827 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.04 -12.71 21.44 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.444 1.76 . . . . 1.0 110.984 -167.61 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.6 m -72.87 -25.81 61.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 1.0 108.243 177.436 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.2 m -108.8 154.16 22.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.0 108.288 -179.569 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -90.41 147.04 23.69 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.44 1.088 . . . . 1.0 109.372 160.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.23 -32.67 72.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 1.0 109.291 -174.732 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.35 -42.75 68.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 1.086 . . . . 1.0 109.257 -173.616 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 81.1 p -87.34 -28.72 22.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.433 1.083 . . . . 1.0 110.38 -175.659 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER 69.95 23.37 5.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.167 . . . . 1.0 108.268 -176.156 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.23 156.93 43.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 1.0 109.296 -161.805 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 19.0 mt -59.56 133.1 55.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 1.0 109.224 -171.187 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.474 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 13.2 mtm180 -82.91 -58.87 0.41 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 1.0 110.346 172.327 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.512 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.3 Cg_endo -75.04 -175.01 2.15 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.526 1.803 . . . . 1.0 111.043 -162.438 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.41 62.73 1.83 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.48 1.113 . . . . 1.0 111.025 166.742 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.512 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -113.58 166.49 11.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.415 0.715 . . . . 1.0 109.287 -165.662 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 64.3 mt-30 -105.35 -49.59 3.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 1.0 110.28 178.636 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 6.3 p -135.28 166.56 22.84 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.612 1.195 . . . . 1.0 108.284 -174.71 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -111.63 -18.95 7.66 Favored Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.469 1.105 . . . . 1.0 111.038 172.756 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 39.9 mt-10 -146.19 154.58 41.92 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.564 0.802 . . . . 1.0 110.303 -167.178 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.11 153.26 7.53 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.512 1.132 . . . . 1.0 110.999 179.887 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -64.85 -34.94 79.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 0.757 . . . . 1.0 109.345 -177.604 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.2 t -100.92 8.7 42.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.429 1.081 . . . . 1.0 108.329 -173.451 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 29.3 t -92.26 97.02 10.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 1.0 108.299 179.775 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 7.5 mp0 -115.73 137.98 51.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.509 1.13 . . . . 1.0 110.293 177.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 55.51 33.27 20.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 1.0 110.296 -175.375 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 12.5 m 66.96 22.54 10.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.565 1.165 . . . . 1.0 108.228 175.463 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 42.5 mtpt -141.18 164.62 29.75 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.441 1.088 . . . . 1.0 109.337 -174.377 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -82.18 108.12 15.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 1.0 111.047 -177.688 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -59.85 159.8 8.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.455 1.097 . . . . 1.0 110.006 -175.636 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 -75.94 149.09 37.75 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.524 1.14 . . . . 1.0 110.309 -175.531 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -64.92 129.52 40.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 1.0 109.271 -177.545 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 117.53 -27.9 7.39 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.432 1.082 . . . . 1.0 110.959 179.453 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 4.5 ttpt -71.29 137.94 48.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 0.781 . . . . 1.0 109.341 179.73 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 17.7 mm -71.88 119.68 18.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 1.0 109.28 -171.197 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 25.3 p -93.14 -28.22 16.44 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.435 1.084 . . . . 1.0 108.29 -179.459 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 31.1 ttm105 -147.27 140.4 25.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.4 1.062 . . . . 1.0 110.341 -173.71 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 21.8 mm -82.85 135.66 45.28 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.578 1.173 . . . . 1.0 109.329 -179.736 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 152.92 41.44 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.538 1.809 . . . . 1.0 111.068 175.848 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.34 160.05 41.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 1.0 110.248 163.076 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 85.29 -109.09 3.27 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.531 1.145 . . . . 1.0 111.05 -174.644 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 41.4 t0 -144.15 28.46 1.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 1.0 109.276 168.637 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 6.3 ptt? -93.19 156.31 40.29 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 1.0 110.976 178.842 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 154.48 42.61 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.501 1.79 . . . . 1.0 111.013 -168.231 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -63.33 128.87 37.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.608 1.193 . . . . 1.0 109.314 169.759 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -84.06 130.47 34.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 1.138 . . . . 1.0 109.283 178.325 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.4 mtt180 -118.64 150.35 39.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 1.0 110.296 -166.732 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.53 157.24 17.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 1.0 108.299 -179.928 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 7.2 m -105.16 -11.01 16.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 1.0 110.422 -168.895 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 54.97 56.24 23.98 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.55 1.156 . . . . 1.0 110.987 -171.861 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -174.51 -46.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 0.732 . . . . 1.0 110.283 -158.847 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 35.4 p -134.39 143.78 47.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 1.0 110.048 -158.633 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -74.68 -37.68 62.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 1.0 109.337 179.404 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -91.14 152.68 20.49 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.496 1.123 . . . . 1.0 109.284 172.344 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -88.7 141.15 29.84 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 1.0 108.288 176.831 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -76.96 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.46 1.769 . . . . 1.0 111.014 176.15 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 62.5 ttm-85 -168.91 -47.21 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 1.0 110.384 -162.484 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 87.9 t80 -162.11 145.4 11.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 1.0 110.992 164.294 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 48.9 t60 . . . . . 0 C--O 1.251 1.138 0 CA-C-O 116.995 -1.479 . . . . 1.0 109.625 -179.848 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.988 -0.845 . . . . 1.0 110.988 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.1 mttm 59.38 33.24 22.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 0.765 . . . . 1.0 109.297 176.81 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.9 pt-20 -84.7 -179.2 7.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.12 . . . . 1.0 110.221 178.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.9 m -131.18 136.29 48.16 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.439 1.087 . . . . 1.0 108.329 177.336 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 67.7 m-20 -81.08 -18.21 47.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 1.0 109.325 174.263 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 37.9 m -115.19 166.2 12.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 108.33 176.477 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 17.4 m -81.51 -21.24 38.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 1.0 109.974 176.061 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.4 m -133.34 147.96 67.02 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 109.976 -174.909 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -23.61 13.66 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.532 1.806 . . . . 1.0 111.045 171.66 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 33.2 mm-40 -76.27 -13.43 60.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 1.0 110.343 -179.663 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 14.2 t-20 -60.09 121.18 57.13 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 1.0 109.299 174.539 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -8.52 20.18 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.461 1.769 . . . . 1.0 111.013 -174.283 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 76.4 m -76.26 -19.67 58.1 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 1.0 108.326 174.113 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 9.1 m -114.43 148.62 37.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 1.0 108.228 -177.695 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -70.44 139.86 51.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.416 1.072 . . . . 1.0 109.282 159.739 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.11 -34.91 73.71 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 1.0 109.294 -169.574 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -80.84 -51.54 8.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 1.0 109.245 -169.669 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 6.2 p -86.13 -15.35 41.37 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.524 1.14 . . . . 1.0 110.414 -175.728 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 72.09 24.1 3.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 1.0 108.276 167.532 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.9 ttmt -138.41 158.71 43.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.614 1.196 . . . . 1.0 109.22 -166.578 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 74.0 mt -56.67 128.63 37.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.581 1.176 . . . . 1.0 109.308 -161.063 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.558 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.5 mtp180 -72.83 -61.42 1.6 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.417 1.073 . . . . 1.0 110.342 177.286 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.717 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.2 Cg_endo -75.03 -168.42 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.465 1.771 . . . . 1.0 110.975 -169.835 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.46 65.24 3.42 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.493 1.12 . . . . 1.0 110.965 158.405 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.717 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -98.72 167.88 10.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.457 0.74 . . . . 1.0 109.326 -172.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.9 mt-30 -101.52 -44.24 5.66 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 1.0 110.379 172.229 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 11.3 p -144.2 168.29 20.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 1.0 108.305 -172.835 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -107.27 -46.51 1.07 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.493 1.121 . . . . 1.0 111.016 172.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 54.6 mm-40 -125.92 159.72 31.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 1.0 110.327 -167.527 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 128.08 149.75 7.13 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.537 1.148 . . . . 1.0 110.997 -176.261 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 62.7 mt -73.69 -20.19 60.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 0.77 . . . . 1.0 109.286 -174.602 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 16.7 t -105.56 4.65 30.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 1.0 108.324 -179.704 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.1 t -94.68 95.81 8.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 1.0 108.304 178.602 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 49.2 mm-40 -115.11 133.67 55.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 1.0 110.292 -178.296 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 25.8 tp60 58.39 35.73 24.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 1.0 110.213 -175.301 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 8.7 m 65.5 21.93 11.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 108.254 175.65 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 47.4 mtpt -141.68 165.26 27.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 109.293 -174.351 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 9.3 m-85 -76.79 119.37 20.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 1.0 111.035 178.668 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.3 t -64.32 163.59 12.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.541 1.151 . . . . 1.0 110.007 178.694 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -74.9 155.59 37.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 1.0 110.32 -176.065 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -64.43 136.32 56.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 1.0 109.369 178.771 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 94.98 -7.53 69.96 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.533 1.146 . . . . 1.0 111.064 170.381 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 37.2 ttmt -74.69 127.38 32.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 1.0 109.316 175.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -66.13 122.05 16.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.577 1.173 . . . . 1.0 109.27 -174.691 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.5 p -90.51 -34.93 15.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 1.0 108.341 -177.401 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.3 ttm105 -139.58 139.7 36.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 1.0 110.31 -170.333 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.5 mp -82.51 135.26 46.76 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.405 1.065 . . . . 1.0 109.326 -178.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 137.25 21.35 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.536 1.809 . . . . 1.0 111.012 174.718 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 54.7 ttm-85 -74.46 87.28 2.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.595 1.185 . . . . 1.0 110.324 170.271 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 72.11 -85.98 0.48 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.539 1.149 . . . . 1.0 111.036 171.707 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -102.04 2.61 37.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.565 0.803 . . . . 1.0 109.247 -160.726 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 88.6 mtp -82.4 158.58 66.1 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 1.0 110.926 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 144.33 30.04 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.503 1.791 . . . . 1.0 110.916 165.774 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.2 p-10 -69.78 142.26 53.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 109.357 176.013 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -91.44 140.91 29.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 1.0 109.251 175.764 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 -122.99 154.43 38.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 1.0 110.27 -164.706 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 5.2 m -74.88 155.14 37.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 1.0 108.342 170.808 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -102.74 -15.83 16.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.452 1.095 . . . . 1.0 110.453 179.143 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.82 3.11 79.27 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.564 1.165 . . . . 1.0 110.99 -169.787 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 31.5 mt-30 -127.04 6.44 6.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 0.788 . . . . 1.0 110.319 -170.006 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -144.49 144.46 31.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 1.0 110.025 -168.734 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -90.02 -41.41 11.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 1.0 109.246 175.262 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 24.9 m-20 -91.62 144.44 25.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 1.0 109.359 168.253 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 12.7 t -73.76 130.31 83.66 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.419 1.075 . . . . 1.0 108.317 -176.344 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -81.24 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.46 1.769 . . . . 1.0 111.009 170.096 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -168.11 -63.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 1.0 110.27 177.185 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 57.4 t80 -151.79 8.79 0.51 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 1.0 111.031 -176.097 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.251 1.155 0 CA-C-O 116.979 -1.486 . . . . 1.0 109.575 -155.169 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 111.012 -0.835 . . . . 1.0 111.012 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 85.8 tttt -64.86 141.5 58.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 0.756 . . . . 1.0 109.258 177.133 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 95.4 mt-10 -92.65 129.55 38.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.401 1.063 . . . . 1.0 110.331 178.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.3 m -125.37 134.98 51.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.094 . . . . 1.0 108.292 175.256 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 77.6 m-20 -79.15 -24.82 43.02 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 1.0 109.281 167.905 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 62.4 m -107.17 170.39 7.98 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.586 1.179 . . . . 1.0 108.226 -178.017 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 65.5 m -92.95 -10.32 36.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 1.0 110.0 174.139 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.0 m -141.56 148.47 50.31 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 1.0 109.962 -173.944 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.11 -26.02 11.14 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.511 1.795 . . . . 1.0 110.954 171.803 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 48.3 mt-10 -76.71 -14.78 59.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 1.0 110.305 -179.281 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 25.0 t-20 -56.55 119.94 32.66 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 1.0 109.306 174.014 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -12.45 21.5 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.482 1.78 . . . . 1.0 111.025 -170.649 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 52.9 m -73.19 -25.84 60.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 1.0 108.334 175.474 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.6 m -106.92 155.31 19.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 1.0 108.326 179.731 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 14.9 t70 -86.26 150.6 24.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.541 1.151 . . . . 1.0 109.262 159.9 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.69 -33.08 73.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.552 1.157 . . . . 1.0 109.295 -174.834 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.96 -42.66 63.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 1.0 109.32 -172.606 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 74.7 p -87.98 -30.13 20.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.483 1.114 . . . . 1.0 110.411 -175.209 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 69.07 15.57 8.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 1.0 108.338 -174.312 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.6 mtpt -137.71 162.67 33.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.534 1.146 . . . . 1.0 109.287 -168.259 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 17.9 mt -60.63 136.66 58.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 1.0 109.306 -163.648 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.461 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 15.1 mtm180 -84.71 -60.09 0.31 Allowed Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.501 1.126 . . . . 1.0 110.319 168.574 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.501 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.5 Cg_endo -74.99 -175.31 2.3 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.519 1.8 . . . . 1.0 111.031 -160.575 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.81 63.07 1.98 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.486 1.117 . . . . 1.0 110.974 166.411 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.501 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -113.18 166.04 11.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 0.788 . . . . 1.0 109.339 -166.634 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 61.6 mt-30 -101.0 -49.29 4.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 1.0 110.281 177.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.7 p -139.22 166.39 24.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 1.0 108.355 -173.088 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.16 -34.18 2.39 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.512 1.133 . . . . 1.0 110.974 173.046 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -136.55 166.33 23.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 0.773 . . . . 1.0 110.289 -174.18 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 130.19 146.94 6.08 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.437 1.085 . . . . 1.0 110.956 -178.407 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 17.8 mt -64.8 -27.18 68.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 0.793 . . . . 1.0 109.281 -178.12 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 17.3 t -107.39 18.57 21.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 1.0 108.241 -176.356 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 24.0 t -107.99 124.13 49.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 1.0 108.243 176.522 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -147.08 152.07 37.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 1.0 110.258 168.287 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 7.4 tt0 60.1 25.38 14.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 1.0 110.292 -173.163 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 10.1 m 63.89 23.59 13.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 1.0 108.286 -177.554 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 87.6 mttt -135.69 165.84 24.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 1.0 109.3 -174.252 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -79.14 129.34 34.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.15 . . . . 1.0 111.007 177.606 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 40.4 t -76.53 -173.28 2.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 1.0 109.932 -177.433 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 33.5 ptt85 -104.33 144.64 31.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.505 1.128 . . . . 1.0 110.282 -166.09 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -61.72 110.02 1.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 1.0 109.366 -176.581 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 140.62 -34.95 1.92 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.41 1.069 . . . . 1.0 111.042 -178.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.65 122.73 17.06 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.528 0.781 . . . . 1.0 109.242 -175.856 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -59.9 115.68 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 1.0 109.306 -179.736 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 11.0 p -103.14 -17.14 15.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 1.0 108.352 -175.069 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 14.3 ttm-85 -136.21 132.76 36.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 110.36 173.531 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.2 mp -81.09 133.7 53.8 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.12 . . . . 1.0 109.253 171.822 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 144.49 30.02 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.426 1.751 . . . . 1.0 110.954 174.161 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ptt85 -122.71 29.48 6.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 1.0 110.29 -163.859 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.37 -101.17 0.2 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.484 1.115 . . . . 1.0 111.036 178.792 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.6 p-10 -102.5 5.81 39.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 0.758 . . . . 1.0 109.379 -169.614 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 1.9 mpt? -87.34 154.43 54.2 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 1.0 111.016 -173.923 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 157.18 42.5 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.508 1.793 . . . . 1.0 110.984 165.173 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -71.18 129.16 38.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 1.0 109.277 172.92 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 55.3 t0 -82.07 132.94 35.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 1.0 109.331 172.755 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.5 mtt180 -113.37 152.45 29.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.103 . . . . 1.0 110.321 -174.025 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.6 m -51.74 141.33 17.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 1.0 108.315 177.413 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -81.26 -34.28 32.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 1.0 110.403 172.544 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 82.33 8.78 85.86 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.445 1.091 . . . . 1.0 111.025 -171.843 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 42.5 mt-30 -135.16 19.17 3.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 0.78 . . . . 1.0 110.231 179.702 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 89.0 p -162.73 136.73 6.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.493 1.121 . . . . 1.0 110.033 -175.02 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.09 -22.71 55.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 1.0 109.349 179.345 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -104.02 153.47 20.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 1.0 109.337 -176.641 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 3.5 t -78.48 129.14 75.48 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.569 1.168 . . . . 1.0 108.283 176.141 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -82.38 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.426 1.75 . . . . 1.0 111.06 -179.699 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 3.5 tmt_? -171.27 -52.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 1.0 110.329 -177.069 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 89.4 t80 -165.53 149.37 8.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 1.0 111.023 164.062 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 47.1 t60 . . . . . 0 C--O 1.25 1.13 0 CA-C-O 116.958 -1.496 . . . . 1.0 109.591 -179.542 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 110.974 -0.85 . . . . 1.0 110.974 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.4 145.2 39.24 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.394 0.703 . . . . 1.0 109.275 177.658 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 mp0 -111.37 167.08 10.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 1.0 110.261 -177.485 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 76.6 m -116.21 126.51 53.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 1.0 108.259 -177.947 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 68.0 m-20 -74.39 -22.58 59.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 1.0 109.295 164.824 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 79.8 m -103.41 176.76 5.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 1.0 108.326 -179.633 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 13.4 m -88.46 -21.43 24.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 1.0 110.0 170.248 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.7 m -136.17 146.67 57.34 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.591 1.182 . . . . 1.0 110.003 -172.101 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -23.85 13.4 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.498 1.788 . . . . 1.0 110.965 168.656 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 21.8 mp0 -67.43 -22.03 65.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 1.0 110.299 175.919 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 -58.73 118.61 30.15 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 1.0 109.314 178.499 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -7.11 18.89 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.62 1.853 . . . . 1.0 111.06 -175.83 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 71.8 m -74.99 -19.61 60.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 1.0 108.29 172.65 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.1 m -114.59 149.83 35.97 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.568 1.167 . . . . 1.0 108.319 -178.096 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 20.6 t70 -68.07 142.51 55.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 1.0 109.251 161.137 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.13 -34.9 75.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 1.0 109.287 -169.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.28 -52.4 6.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 1.0 109.335 -168.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 21.1 p -87.09 -16.14 36.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 1.0 110.401 -174.918 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.9 t 72.0 21.85 3.94 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 1.0 108.275 168.212 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.6 ttmt -129.49 156.42 44.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 1.0 109.299 -168.182 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 67.2 mt -56.53 125.59 22.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.17 . . . . 1.0 109.302 -161.78 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.543 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.4 mtp180 -71.31 -60.49 2.67 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 1.0 110.307 178.503 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.678 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.4 Cg_endo -75.03 -170.34 0.77 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.472 1.775 . . . . 1.0 110.955 -171.366 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.22 65.36 3.34 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.479 1.112 . . . . 1.0 111.027 159.256 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.678 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -99.59 168.49 9.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 0.748 . . . . 1.0 109.368 -172.412 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 66.6 mt-30 -100.74 -46.82 5.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.112 . . . . 1.0 110.283 173.369 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 14.5 p -140.1 167.55 21.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 1.0 108.342 -173.615 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.29 -42.6 1.15 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.5 1.125 . . . . 1.0 110.996 173.907 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -129.68 166.53 19.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 0.754 . . . . 1.0 110.333 -173.276 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 124.22 151.86 8.24 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.499 1.124 . . . . 1.0 111.013 -175.013 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 27.6 mt -70.99 -28.57 64.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 0.758 . . . . 1.0 109.271 -174.703 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 27.7 m -100.11 9.17 43.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 1.0 108.274 -177.306 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 17.2 t -95.77 100.0 11.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 1.0 108.332 179.461 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.9 mp0 -119.8 132.8 55.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 1.0 110.246 179.256 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 13.2 tt0 58.41 35.0 24.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 1.0 110.345 -175.687 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.2 m 66.41 22.38 10.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 1.0 108.24 175.604 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 36.0 mtmm -142.77 165.06 28.4 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 1.0 109.344 -173.56 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 -78.35 119.46 21.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 1.0 111.002 -178.84 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -63.04 162.28 11.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.455 1.097 . . . . 1.0 109.954 -179.442 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 19.9 ptp180 -64.96 158.15 26.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 1.0 110.287 -174.478 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.39 133.34 48.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 1.0 109.311 174.919 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 95.57 4.64 60.59 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.432 1.082 . . . . 1.0 111.0 172.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.7 114.41 17.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.762 . . . . 1.0 109.264 172.686 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -62.19 120.61 8.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.182 . . . . 1.0 109.304 -177.836 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 7.3 p -104.59 -18.18 14.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 1.0 108.327 -172.905 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 27.9 ttp-105 -143.87 145.46 32.32 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.451 1.095 . . . . 1.0 110.284 176.312 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.5 mp -89.12 135.09 31.96 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 1.0 109.255 178.604 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 139.42 24.24 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.512 1.796 . . . . 1.0 111.024 176.168 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ttt85 -90.58 91.83 8.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 1.0 110.257 165.264 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 72.63 -91.21 0.57 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.576 1.173 . . . . 1.0 111.035 170.194 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -99.83 2.39 43.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 0.752 . . . . 1.0 109.29 -149.319 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 11.8 ptp -111.8 158.54 36.34 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 1.0 110.952 179.506 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 152.89 40.94 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.611 1.848 . . . . 1.0 110.947 -177.331 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -66.17 138.75 57.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 1.0 109.247 173.88 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -88.72 135.23 33.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.159 . . . . 1.0 109.339 178.084 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -119.54 151.08 39.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 1.0 110.278 -168.405 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 99.6 m -69.97 145.81 51.58 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 1.0 108.339 163.435 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 66.5 p -98.51 -27.22 14.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 1.0 110.405 -174.593 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 87.01 -2.57 87.1 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.474 1.109 . . . . 1.0 110.985 -163.312 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -129.66 17.38 5.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 0.75 . . . . 1.0 110.304 -174.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 37.5 t -154.35 142.99 20.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.42 1.075 . . . . 1.0 110.06 -179.703 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -92.28 -19.06 22.56 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 1.0 109.266 177.467 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -108.67 143.5 37.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.162 . . . . 1.0 109.311 -178.835 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 39.0 t -63.62 104.25 0.49 Allowed Pre-proline 0 C--N 1.324 -0.536 0 O-C-N 124.496 1.122 . . . . 1.0 108.282 -176.672 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -80.09 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.509 1.794 . . . . 1.0 110.971 -167.549 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.02 -57.68 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.459 1.099 . . . . 1.0 110.329 -174.097 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 54.1 t80 -169.1 167.71 10.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 1.0 111.004 179.023 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.037 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.575 164.213 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.936 0 N-CA-C 110.975 -0.85 . . . . 1.0 110.975 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 6.4 mptt 51.63 54.96 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 0.736 . . . . 1.0 109.293 -175.65 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -128.29 136.67 51.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 1.0 110.285 -173.594 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 79.3 m -135.85 138.69 42.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 108.255 -175.043 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 72.6 m-20 -81.09 -25.18 37.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 1.0 109.266 165.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 60.3 m -107.12 174.81 5.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 1.0 108.267 -177.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 63.5 m -92.91 -12.52 30.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 1.0 110.055 177.279 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.6 m -144.42 145.93 30.87 Favored Pre-proline 0 C--N 1.326 -0.423 0 O-C-N 124.425 1.078 . . . . 1.0 109.961 -170.5 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -20.56 16.69 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.469 1.773 . . . . 1.0 110.994 168.59 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 4.3 mp0 -73.41 -17.25 61.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.409 1.068 . . . . 1.0 110.305 176.466 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 12.3 t-20 -60.45 123.71 74.97 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 1.0 109.326 176.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -9.79 20.93 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.552 1.817 . . . . 1.0 110.951 -170.526 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.6 m -80.37 -29.62 37.89 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 1.0 108.315 176.743 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.3 m -110.41 123.6 50.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 1.0 108.271 -173.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.0 t70 -59.58 145.76 43.23 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 1.0 109.327 167.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.64 -32.57 73.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 1.0 109.307 -172.321 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.84 -52.92 11.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 1.0 109.321 -171.812 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 47.4 p -86.61 -26.95 24.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 1.0 110.413 -172.673 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.7 t 69.51 23.06 6.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 1.0 108.325 -179.749 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.12 154.72 50.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 1.0 109.313 -167.308 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.429 ' HB3' ' HB3' ' A' ' 25' ' ' ALA . 23.7 mt -62.0 125.76 24.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 1.0 109.26 -166.198 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.552 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 7.3 mtm180 -70.23 -56.5 6.87 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 1.0 110.276 -171.585 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.675 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.6 Cg_endo -74.95 -173.86 1.72 Allowed 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.499 1.789 . . . . 1.0 111.047 176.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.64 62.69 1.93 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.516 1.135 . . . . 1.0 111.002 159.032 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.675 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -96.01 166.43 11.78 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.504 0.767 . . . . 1.0 109.231 -172.831 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 59.3 mt-30 -99.13 -53.25 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.566 1.166 . . . . 1.0 110.291 -176.498 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 12.0 p -136.15 168.56 19.16 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 1.0 108.264 -176.763 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -117.78 -14.97 6.48 Favored Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.476 1.11 . . . . 1.0 110.994 167.907 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 65.0 mm-40 -137.74 154.96 49.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 0.72 . . . . 1.0 110.363 -166.442 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 117.81 152.63 9.47 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.416 1.072 . . . . 1.0 110.971 -176.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -67.88 -31.1 70.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 0.755 . . . . 1.0 109.288 -173.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 43.9 t -99.7 10.18 41.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 1.0 108.296 -173.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 13.7 t -90.85 102.42 15.18 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.505 1.128 . . . . 1.0 108.281 179.306 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -129.39 137.24 50.81 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 1.0 110.327 -177.667 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 48.65 36.07 7.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 1.0 110.279 -166.706 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.7 m 65.77 22.58 11.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 1.0 108.246 173.18 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 53.0 mtmt -135.37 162.74 31.76 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.599 1.187 . . . . 1.0 109.289 -175.359 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -80.81 95.74 6.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 1.0 111.026 -179.085 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 t -59.58 158.67 9.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 1.0 109.986 -167.049 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 10.4 ptp180 -76.34 153.11 36.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 1.0 110.355 -162.906 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -63.79 124.14 20.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 1.0 109.284 -173.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 114.42 -22.3 13.66 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.535 1.147 . . . . 1.0 111.001 175.642 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 18.2 ttmm -76.4 133.94 39.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 0.738 . . . . 1.0 109.351 -177.253 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -66.76 124.81 22.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 1.0 109.308 -165.81 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.1 p -89.41 -37.79 14.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 1.0 108.326 178.244 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.3 ttm105 -140.17 141.37 36.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.118 . . . . 1.0 110.282 -168.713 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.0 mm -85.61 134.06 40.68 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 1.0 109.317 -179.504 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 166.27 29.56 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.539 1.81 . . . . 1.0 111.006 175.655 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 51.1 ptt85 -137.05 164.44 28.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.435 1.084 . . . . 1.0 110.337 164.467 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 71.98 -102.09 1.11 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.502 1.126 . . . . 1.0 111.007 -179.413 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.6 t70 -139.94 27.27 2.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 1.0 109.305 171.104 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 60.3 mtt -67.66 155.77 90.56 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 1.0 110.971 179.802 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 147.22 33.48 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.54 1.811 . . . . 1.0 110.957 169.521 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 12.9 p-10 -70.08 135.06 48.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 1.0 109.264 173.177 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 -89.66 139.59 30.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 1.0 109.307 176.494 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -124.79 156.18 38.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.426 1.079 . . . . 1.0 110.29 -160.833 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.2 m -71.59 162.21 29.8 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 1.0 108.257 -178.706 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 2.4 m -105.89 -14.47 15.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 1.0 110.397 -170.704 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 52.54 51.57 42.68 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.472 1.107 . . . . 1.0 111.022 -167.156 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 33.9 tt0 -166.33 -45.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 0.797 . . . . 1.0 110.273 -163.33 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.3 t -126.83 158.02 37.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 1.0 110.016 -170.662 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -78.17 -21.22 50.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 1.0 109.305 170.428 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -105.1 150.98 24.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 1.0 109.321 -176.284 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.9 t -90.07 130.53 42.01 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 1.0 108.334 179.453 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 -68.93 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.421 1.748 . . . . 1.0 110.972 171.762 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 5.2 ttt85 -168.66 -57.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 1.0 110.275 -170.861 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 40.8 t80 -162.3 163.5 28.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 1.0 110.988 -169.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 31.5 t-80 . . . . . 0 C--O 1.25 1.13 0 CA-C-O 116.957 -1.497 . . . . 1.0 109.591 175.413 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.928 0 N-CA-C 111.028 -0.829 . . . . 1.0 111.028 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 50.52 43.16 27.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 1.0 109.321 -172.021 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.3 tt0 -166.38 146.5 6.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 1.0 110.339 -165.933 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.4 m -131.46 133.75 45.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 1.0 108.287 167.301 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 84.5 m-20 -83.41 -17.42 42.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 1.0 109.269 170.76 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 82.1 m -111.82 167.79 10.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 1.0 108.313 177.258 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 7.0 m -87.73 -26.33 22.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 1.0 110.057 171.443 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.6 m -123.22 149.42 57.5 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 1.0 110.033 -174.616 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -26.83 10.53 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.537 1.809 . . . . 1.0 110.95 172.783 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 49.2 mt-10 -78.37 -12.95 60.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 1.0 110.266 -178.256 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ASN . . . . . 0.412 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 31.8 t-20 -56.8 117.67 18.73 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 1.0 109.332 175.042 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' PRO . . . . . 0.412 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -75.06 -8.49 20.06 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.49 1.784 . . . . 1.0 111.016 -171.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 40.7 m -70.02 -29.66 66.77 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.105 . . . . 1.0 108.32 171.824 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 65.9 m -109.23 156.0 20.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 1.0 108.325 -177.362 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -82.41 145.45 29.87 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.529 1.143 . . . . 1.0 109.32 157.781 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.18 -33.52 73.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 1.0 109.279 -174.731 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.8 -46.03 63.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 1.0 109.26 -172.558 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 81.6 p -89.4 -24.45 21.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 1.0 110.375 -174.63 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.2 t 70.21 24.88 4.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 1.0 108.292 -177.645 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.12 153.85 45.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 1.0 109.275 -160.649 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.9 mt -61.83 125.17 22.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 109.278 -170.148 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.469 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 5.0 mtp85 -75.44 -60.29 1.13 Allowed Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.583 1.177 . . . . 1.0 110.281 165.928 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.487 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.0 Cg_endo -75.09 -172.17 1.19 Allowed 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.565 1.824 . . . . 1.0 110.956 -153.83 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -75.78 65.66 2.51 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.478 1.111 . . . . 1.0 111.028 162.48 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.487 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -115.8 167.56 10.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 1.0 109.313 -171.682 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 -101.56 -52.33 3.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 1.0 110.289 175.434 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 8.2 p -135.22 175.09 9.9 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.513 1.133 . . . . 1.0 108.272 -172.115 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -116.26 -48.06 0.49 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.513 1.133 . . . . 1.0 110.954 177.852 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -129.96 167.52 18.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 0.762 . . . . 1.0 110.293 -175.388 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 125.45 146.53 6.76 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.49 1.119 . . . . 1.0 111.055 -174.646 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 33.5 mt -59.98 -34.97 74.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 0.763 . . . . 1.0 109.318 -176.628 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.1 t -97.01 -0.36 47.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 1.0 108.29 -171.853 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.8 t -88.3 97.67 11.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 1.157 . . . . 1.0 108.273 178.41 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.6 mp0 -111.55 132.15 54.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 1.0 110.248 176.245 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 58.82 35.84 24.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 1.0 110.252 -179.755 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.2 m 66.07 20.07 11.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 1.0 108.281 176.93 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 64.9 mttm -136.76 163.09 31.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 1.0 109.341 -174.322 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -80.3 116.41 20.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.567 1.167 . . . . 1.0 110.997 179.054 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -65.75 161.91 19.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 1.0 109.992 -178.401 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 68.5 ttt-85 -73.86 141.38 46.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 1.0 110.271 -164.843 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.61 125.97 16.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 1.0 109.281 176.06 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 99.88 -13.59 60.6 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.43 1.081 . . . . 1.0 111.074 173.559 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 29.5 ttmt -73.99 145.97 44.2 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.474 0.749 . . . . 1.0 109.282 -179.422 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 16.3 mm -71.9 121.32 21.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 1.0 109.34 -174.613 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 28.3 p -95.34 -33.76 12.4 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 1.0 108.329 178.512 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ARG . . . . . 0.506 HH22 HH21 ' A' ' 66' ' ' ARG . 19.8 ttp180 -138.31 150.14 46.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.142 . . . . 1.0 110.304 -169.129 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.6 mm -92.49 132.94 30.56 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 1.0 109.316 174.446 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 136.44 20.54 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.402 1.738 . . . . 1.0 110.986 172.114 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 76.2 ttt-85 -81.76 91.36 6.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 1.0 110.318 169.35 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.34 -89.39 0.34 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.57 1.169 . . . . 1.0 111.038 176.199 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 18.2 p-10 -99.6 1.72 43.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 0.763 . . . . 1.0 109.361 -155.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 21.1 mtm -85.76 160.52 52.83 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.526 1.141 . . . . 1.0 111.0 -178.023 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 145.01 30.93 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.475 1.776 . . . . 1.0 110.99 170.063 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 6.9 p-10 -70.74 121.93 18.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 1.0 109.304 172.835 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 55.2 t0 -80.74 140.99 35.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 1.0 109.354 -176.121 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 96.6 mtt180 -127.55 147.97 50.34 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 1.0 110.305 -165.401 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 14.3 m -65.66 140.28 58.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 1.0 108.313 176.519 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -77.22 -30.89 54.86 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 1.0 110.387 167.438 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 84.07 7.28 85.56 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.546 1.154 . . . . 1.0 111.006 -171.569 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.7 mm-40 -133.0 18.42 4.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 0.738 . . . . 1.0 110.306 176.785 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.6 m -143.87 137.97 28.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 110.032 -174.563 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -81.16 -40.08 24.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 1.0 109.335 179.891 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -98.18 159.79 14.71 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.478 1.111 . . . . 1.0 109.26 167.113 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -83.48 144.08 45.54 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.51 1.131 . . . . 1.0 108.31 -177.551 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -82.03 0.0 OUTLIER 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.548 1.815 . . . . 1.0 110.969 172.69 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' ARG . . . . . 0.506 HH21 HH22 ' A' ' 46' ' ' ARG . 2.6 tpm_? -162.51 -59.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 1.0 110.264 -168.441 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' TYR . . . . . 0.407 ' O ' ' CD2' ' A' ' 67' ' ' TYR . 74.8 t80 -158.03 10.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 1.0 110.989 168.251 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 69.1 t60 . . . . . 0 C--O 1.249 1.072 0 CA-C-O 116.992 -1.48 . . . . 1.0 109.537 -153.3 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.957 0 N-CA-C 111.015 -0.834 . . . . 1.0 111.015 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -150.32 148.85 29.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 0.737 . . . . 1.0 109.248 170.635 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -132.6 172.17 12.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 1.0 110.326 176.936 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 78.6 m -128.97 136.1 49.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 1.0 108.264 178.843 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 75.3 m-20 -80.6 -17.88 49.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 109.301 174.071 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -114.73 168.4 9.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.137 . . . . 1.0 108.27 174.092 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 20.8 m -94.31 -24.52 17.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 1.0 109.988 173.336 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 m -110.9 143.69 28.8 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 1.0 110.002 -175.821 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -22.76 14.63 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.427 1.751 . . . . 1.0 111.028 172.886 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 46.5 mt-10 -83.75 -7.44 59.47 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.0 110.264 -176.856 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ASN . . . . . 0.413 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 23.7 t-20 -63.24 122.71 77.23 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 1.0 109.341 -178.388 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.5 Cg_endo -74.87 -14.44 21.47 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.479 1.778 . . . . 1.0 111.066 -172.047 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 38.0 m -69.14 -32.26 71.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.545 1.153 . . . . 1.0 108.317 174.592 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 33.3 m -105.23 143.15 33.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 1.0 108.3 -172.758 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 47.4 t0 -64.27 133.21 52.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 1.0 109.314 158.514 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.38 -33.73 76.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 1.0 109.303 -175.832 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.7 -59.74 2.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 1.0 109.282 -174.031 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 14.4 p -86.84 -12.58 47.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 1.0 110.424 -171.406 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.4 t 73.44 20.76 3.1 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.512 1.133 . . . . 1.0 108.357 167.652 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -134.95 159.76 40.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.566 1.166 . . . . 1.0 109.334 -167.429 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.2 mt -62.46 127.38 31.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 1.0 109.284 -172.545 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.452 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -75.89 -62.0 0.8 Allowed Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 1.0 110.31 164.15 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.452 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.92 -171.79 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.438 1.757 . . . . 1.0 111.068 -151.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.67 64.55 0.85 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.486 1.116 . . . . 1.0 110.95 164.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -123.15 155.99 35.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 0.789 . . . . 1.0 109.338 -169.136 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.9 mm100 -105.57 -33.47 8.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.588 1.18 . . . . 1.0 110.316 -177.809 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 14.1 p -146.9 173.53 12.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 1.0 108.294 -176.686 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -114.84 -50.46 0.48 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.094 . . . . 1.0 110.955 173.21 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 36.3 mt-10 -132.28 166.13 22.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 0.771 . . . . 1.0 110.285 -171.65 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 125.5 148.77 7.32 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.461 1.101 . . . . 1.0 110.976 -171.707 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -56.36 -40.43 74.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 0.761 . . . . 1.0 109.308 -176.142 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 47.9 m -100.29 16.22 25.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 1.0 108.295 -170.341 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 27.4 t -102.59 113.92 27.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 1.0 108.32 174.609 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -133.94 141.93 47.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.094 . . . . 1.0 110.274 175.089 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 37.0 mt-30 55.73 33.6 21.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 1.0 110.271 -174.229 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.6 m 64.41 21.44 12.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.583 1.177 . . . . 1.0 108.359 176.13 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 51.5 mtpt -138.12 165.25 27.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.093 . . . . 1.0 109.318 -176.193 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.3 m-85 -75.6 137.38 40.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 1.0 110.937 -179.367 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 t -71.68 162.98 28.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 1.0 110.015 -179.14 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 38.6 ptt180 -77.68 159.82 28.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 1.0 110.257 177.912 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.73 131.81 46.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 1.0 109.274 -178.594 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 99.85 -8.97 59.91 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.479 1.112 . . . . 1.0 111.033 166.569 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 25.4 ttpt -68.66 143.05 54.9 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.475 0.75 . . . . 1.0 109.288 177.861 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 17.5 mm -73.98 122.93 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.408 1.068 . . . . 1.0 109.284 -175.839 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 14.7 p -91.77 -37.39 13.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 108.246 179.539 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.1 ttm105 -145.49 141.07 27.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.394 1.059 . . . . 1.0 110.279 -169.728 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 23.7 mm -83.76 135.66 42.74 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 1.0 109.273 -178.169 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 138.26 22.89 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.479 1.779 . . . . 1.0 111.027 174.144 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 78.0 ttt180 -76.89 94.23 3.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 1.0 110.342 168.31 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.29 -89.02 0.33 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.454 1.096 . . . . 1.0 111.013 171.803 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 31.1 t70 -104.04 3.26 33.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.474 0.75 . . . . 1.0 109.294 -161.281 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 61.5 mtt -78.78 159.29 74.21 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 1.0 111.04 179.813 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 143.49 28.97 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.579 1.831 . . . . 1.0 110.99 169.164 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 13.5 p-10 -72.87 128.66 36.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.414 1.071 . . . . 1.0 109.265 174.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -88.34 142.56 27.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 1.0 109.322 -178.618 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 94.1 mtt180 -128.76 159.49 35.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.162 . . . . 1.0 110.258 -161.792 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 86.0 m -82.68 146.36 29.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 1.0 108.296 171.336 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 1.8 p -81.62 -25.59 35.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 1.0 110.368 177.713 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.4 19.55 79.69 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.549 1.156 . . . . 1.0 111.007 -160.121 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 2.9 tp-100 -142.42 26.66 1.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 0.752 . . . . 1.0 110.336 -178.792 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 47.3 t -163.17 157.91 21.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.582 1.176 . . . . 1.0 109.999 178.679 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -94.29 -15.71 24.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 1.0 109.31 170.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -118.59 140.34 50.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 1.0 109.227 -177.875 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.2 t -70.53 125.53 92.02 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 1.0 108.351 -176.113 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.91 -69.28 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.488 1.783 . . . . 1.0 111.009 173.384 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.1 ttm180 -170.64 -55.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.533 1.145 . . . . 1.0 110.271 -174.79 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -158.46 166.49 32.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.109 . . . . 1.0 111.021 -175.634 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 86.4 t60 . . . . . 0 C--O 1.251 1.136 0 CA-C-O 117.003 -1.475 . . . . 1.0 109.528 176.479 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.971 0 N-CA-C 110.993 -0.843 . . . . 1.0 110.993 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 13.7 ptpt -62.24 143.14 57.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 0.741 . . . . 1.0 109.335 177.304 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 74.8 tt0 -156.85 140.5 15.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.565 1.166 . . . . 1.0 110.283 -179.655 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 80.3 m -141.24 136.17 31.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.378 1.049 . . . . 1.0 108.342 171.223 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 72.5 m-20 -85.84 -16.81 37.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 1.0 109.315 173.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.9 m -118.38 165.8 13.43 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.615 1.197 . . . . 1.0 108.27 176.395 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.2 m -91.7 -29.62 16.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.572 1.17 . . . . 1.0 109.982 171.665 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.2 m -111.53 145.55 32.84 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 1.0 109.986 -173.219 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -24.68 12.57 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.455 1.766 . . . . 1.0 111.016 170.803 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 49.7 mt-10 -78.09 -12.84 60.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.098 . . . . 1.0 110.3 -178.382 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 31.4 t-20 -59.29 118.57 31.53 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 1.0 109.346 175.359 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -14.19 21.27 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.578 1.83 . . . . 1.0 110.98 -170.239 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.8 m -73.54 -26.64 60.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 1.0 108.257 177.268 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 55.7 m -107.56 153.15 23.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.409 1.068 . . . . 1.0 108.243 -178.466 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.9 t70 -91.02 144.83 25.25 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.551 1.157 . . . . 1.0 109.261 160.497 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.8 -33.65 74.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 1.0 109.357 -171.86 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.32 -40.47 70.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 1.0 109.337 -170.929 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.4 p -94.72 -23.88 17.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 1.0 110.425 -176.017 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.7 t 71.61 17.84 5.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.153 . . . . 1.0 108.298 177.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.2 ttmt -137.6 162.04 34.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 1.0 109.3 -167.025 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 16.8 mt -60.36 135.21 57.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 1.0 109.306 -170.625 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.454 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 11.6 mtm180 -84.27 -60.33 0.32 Allowed Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 1.0 110.341 171.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.501 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.1 Cg_endo -75.03 -172.0 1.14 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.58 1.831 . . . . 1.0 111.013 -160.828 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.57 62.8 1.15 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.497 1.123 . . . . 1.0 110.935 166.805 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.501 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -116.09 159.71 21.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 1.0 109.315 -166.059 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.2 mm100 -110.47 -37.57 5.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 1.0 110.306 -177.633 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.9 p -137.91 165.18 27.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 1.0 108.331 -178.916 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.76 -21.29 6.84 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.507 1.129 . . . . 1.0 110.986 176.617 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 89.7 mt-10 -145.79 155.1 42.71 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.498 0.763 . . . . 1.0 110.271 -164.382 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 123.63 149.76 7.84 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.456 1.098 . . . . 1.0 110.998 -176.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -66.56 -32.96 74.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 0.725 . . . . 1.0 109.264 -178.392 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.7 t -98.06 8.77 44.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 1.0 108.263 -175.219 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.1 t -93.56 85.76 5.0 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.465 1.103 . . . . 1.0 108.286 177.863 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 38.2 mt-10 -115.09 128.81 56.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 1.0 110.321 -172.527 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 12.0 tt0 61.93 31.17 18.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 1.0 110.349 -164.552 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.7 m 65.44 25.64 11.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.09 . . . . 1.0 108.331 174.241 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 46.3 mtpt -141.88 162.7 34.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 1.0 109.334 -172.82 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.7 m-85 -79.93 99.1 7.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 1.0 111.005 -176.516 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -71.6 161.72 30.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.11 . . . . 1.0 110.027 -170.461 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 18.2 ptt-85 -95.19 159.0 15.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 1.0 110.323 -156.425 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.03 116.87 5.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 1.0 109.311 -170.714 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.27 -14.84 23.1 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 1.0 110.952 173.12 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 28.5 ttmt -79.35 137.63 37.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 0.768 . . . . 1.0 109.295 173.809 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -72.53 126.87 33.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 1.0 109.248 -166.912 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.2 p -89.03 -37.08 15.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 1.0 108.337 179.34 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 30.8 ttp-105 -144.17 143.28 31.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 1.0 110.344 -172.36 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.444 HG23 ' HD2' ' A' ' 48' ' ' PRO . 3.2 mp -91.52 136.71 26.42 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.087 . . . . 1.0 109.257 -175.065 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' PRO . . . . . 0.444 ' HD2' HG23 ' A' ' 47' ' ' ILE . 18.6 Cg_endo -74.92 176.98 9.17 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.487 1.783 . . . . 1.0 111.034 178.241 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 25.6 ptt-85 -130.2 29.05 4.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 1.0 110.285 -167.644 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.77 -122.2 1.11 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.155 . . . . 1.0 111.074 179.432 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 34.3 p-10 -93.56 4.68 53.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 1.0 109.288 -179.535 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 53.4 mmm -68.65 154.8 94.17 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 1.0 111.005 177.815 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 143.91 29.86 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.459 1.768 . . . . 1.0 111.006 -179.831 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -71.07 139.32 50.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 1.0 109.326 176.134 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -87.75 142.13 28.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 1.0 109.334 177.896 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.9 mtt180 -125.9 157.16 38.39 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.564 1.165 . . . . 1.0 110.312 -161.338 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.3 m -78.16 171.67 14.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 1.0 108.346 -177.815 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 4.1 m -106.13 -19.65 13.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.16 . . . . 1.0 110.385 -165.358 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 59.33 51.66 57.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.502 1.126 . . . . 1.0 110.996 -162.732 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -169.25 -49.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.498 0.763 . . . . 1.0 110.28 -164.699 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 16.4 m -126.29 163.24 23.65 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 1.0 110.042 -151.847 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -97.37 -32.63 11.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.127 . . . . 1.0 109.335 173.819 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 10.3 p-10 -86.24 144.59 27.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 1.0 109.251 171.436 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 8.3 t -86.3 134.33 38.66 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.418 1.074 . . . . 1.0 108.292 178.325 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.88 -76.58 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.442 1.759 . . . . 1.0 111.087 166.652 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 1.1 tmt_? -165.16 -60.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 1.0 110.312 175.242 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -147.32 161.39 41.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 1.0 110.954 -170.176 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.25 1.099 0 CA-C-O 117.033 -1.461 . . . . 1.0 109.623 175.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.982 -0.847 . . . . 1.0 110.982 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 36.9 mmtm -75.06 118.53 18.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 0.764 . . . . 1.0 109.373 166.75 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.4 mm-40 -97.49 118.68 34.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 1.0 110.33 -170.405 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 85.6 m -85.21 132.35 34.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.095 . . . . 1.0 108.261 -171.688 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.2 m-20 -81.93 -10.49 59.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.452 1.095 . . . . 1.0 109.274 179.048 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.4 m -127.13 164.3 21.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 1.0 108.277 171.524 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.4 m -87.0 -33.51 19.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 1.0 109.945 169.354 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 75.0 m -108.39 144.1 28.8 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 1.0 110.007 -170.591 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -23.83 13.33 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.531 1.806 . . . . 1.0 110.975 171.524 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -75.74 -17.77 59.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 1.0 110.239 -179.448 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ASN . . . . . 0.4 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 34.3 t-20 -60.22 115.46 13.37 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 1.0 109.256 176.787 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' PRO . . . . . 0.4 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -75.05 -5.35 16.66 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.589 1.836 . . . . 1.0 110.981 -170.804 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' CYS . . . . . 0.421 ' O ' ' HA ' ' A' ' 21' ' ' LEU . 34.3 m -73.7 -31.23 63.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 1.0 108.326 172.634 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 93.3 m -115.05 145.36 42.38 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 1.0 108.332 -174.838 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -83.81 152.51 24.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.439 1.087 . . . . 1.0 109.313 164.834 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.03 -34.98 73.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 1.0 109.326 -178.181 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.86 -39.08 69.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.434 1.084 . . . . 1.0 109.241 -172.162 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 77.7 p -87.42 -30.41 20.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 1.0 110.433 -178.156 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.1 t 69.68 16.66 7.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 1.0 108.263 -172.379 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 31.6 mtmt -148.37 164.7 33.31 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.553 1.158 . . . . 1.0 109.312 -162.401 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.421 ' HA ' ' O ' ' A' ' 13' ' ' CYS . 12.8 mt -62.11 132.12 51.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 1.0 109.312 -163.55 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.439 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -77.99 -66.95 0.28 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 1.0 110.315 162.118 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.506 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.4 Cg_endo -74.95 -168.83 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.457 1.767 . . . . 1.0 111.025 -146.504 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.18 64.16 0.75 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.464 1.103 . . . . 1.0 111.026 163.333 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.506 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -122.18 161.29 23.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 0.777 . . . . 1.0 109.302 -168.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 15.8 mm100 -111.54 -39.25 4.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.47 1.106 . . . . 1.0 110.308 -179.377 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 19.8 p -135.08 163.26 30.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 1.0 108.257 -177.323 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.13 -40.45 2.1 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.453 1.095 . . . . 1.0 111.027 177.221 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 84.0 mt-10 -138.67 158.71 43.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 0.762 . . . . 1.0 110.351 -173.888 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 147.28 170.23 15.36 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.551 1.157 . . . . 1.0 110.983 176.111 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -76.53 -32.09 58.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 0.742 . . . . 1.0 109.279 179.369 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 51.4 t -104.24 5.86 35.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 1.0 108.332 -174.795 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 37.8 t -91.9 91.03 7.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.552 1.157 . . . . 1.0 108.347 -174.076 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 20.7 mt-10 -115.41 138.0 51.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 1.0 110.361 -179.509 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 55.97 32.23 19.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.0 110.287 -170.826 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 24.8 m 64.19 27.41 13.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 1.0 108.261 176.117 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 53.8 mtmt -141.04 153.52 45.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.411 1.069 . . . . 1.0 109.253 -176.434 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' PHE . . . . . 0.409 ' CE1' ' HB2' ' A' ' 62' ' ' ALA . 95.0 m-85 -67.37 105.62 1.84 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 1.0 111.011 173.513 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.1 t -69.92 164.6 23.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 109.954 -171.134 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 25.0 mmt85 -76.41 138.69 40.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.354 -162.48 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.07 119.37 8.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 1.0 109.279 -172.005 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 125.24 -31.32 4.28 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.52 1.138 . . . . 1.0 110.982 -175.29 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.53 132.14 45.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.443 0.731 . . . . 1.0 109.241 179.592 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -63.33 123.15 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.398 1.061 . . . . 1.0 109.303 -173.005 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 6.9 p -92.92 -35.15 13.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 108.273 177.781 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 18.1 ttm180 -138.32 141.57 39.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.623 1.202 . . . . 1.0 110.294 -164.734 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 21.5 mm -88.7 133.53 35.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 1.0 109.258 177.757 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.91 -178.49 4.18 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.483 1.781 . . . . 1.0 110.961 175.315 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 50.4 ptt85 -141.91 162.43 35.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 1.0 110.336 164.663 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 71.44 -102.56 1.12 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.522 1.139 . . . . 1.0 110.988 -179.059 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 21.6 t70 -140.44 26.18 2.17 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 0.781 . . . . 1.0 109.247 170.826 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 25.9 mmt -70.95 157.24 90.76 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 1.0 111.039 -179.319 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 145.85 32.2 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.474 1.776 . . . . 1.0 111.006 177.621 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.3 p-10 -69.98 144.92 52.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 1.0 109.314 175.711 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 48.6 t0 -88.08 145.05 26.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 1.0 109.339 172.073 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.6 mtt180 -126.83 150.4 49.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.122 . . . . 1.0 110.33 -167.793 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -59.68 157.66 11.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 108.366 -172.848 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 21.7 m -103.06 -14.19 16.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 110.37 -175.862 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 64.02 37.47 94.64 Favored Glycine 0 CA--C 1.531 1.082 0 O-C-N 124.589 1.18 . . . . 1.0 110.983 -178.821 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 6.3 tm0? -166.79 -49.51 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 1.0 110.341 -170.054 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 6.7 t -118.57 149.9 40.56 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.543 1.152 . . . . 1.0 110.004 -167.117 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.409 ' HB2' ' CE1' ' A' ' 38' ' ' PHE . . . -93.37 -35.55 12.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.497 1.123 . . . . 1.0 109.26 -163.748 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 14.7 p-10 -69.0 148.91 49.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 1.0 109.336 155.169 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.19 141.91 24.22 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 1.0 108.242 168.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -79.03 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.218 0 O-C-N 124.519 1.8 . . . . 1.0 110.942 174.012 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 22.0 tpp85 -163.12 -50.93 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.571 1.169 . . . . 1.0 110.262 -164.514 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 28.7 t80 -161.27 163.37 30.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.177 . . . . 1.0 110.96 171.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.056 0 CA-C-O 117.046 -1.454 . . . . 1.0 109.579 171.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.018 -0.833 . . . . 1.0 111.018 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 14.0 mptt -89.7 11.38 20.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 0.744 . . . . 1.0 109.331 160.745 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -151.72 155.17 37.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 1.0 110.32 168.938 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 72.0 m -126.17 142.63 51.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.396 1.06 . . . . 1.0 108.343 170.161 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.1 m-20 -83.17 -18.08 40.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 1.0 109.247 176.492 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 38.0 m -124.11 152.55 42.61 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.47 1.106 . . . . 1.0 108.29 174.682 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 6.2 m -91.0 -19.98 22.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 1.0 109.972 175.851 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 72.0 m -110.63 143.48 28.27 Favored Pre-proline 0 C--N 1.326 -0.425 0 O-C-N 124.556 1.16 . . . . 1.0 109.986 -179.513 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -24.06 13.15 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.455 1.766 . . . . 1.0 111.038 170.773 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -71.41 -22.5 61.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 1.0 110.347 -179.708 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ASN . . . . . 0.41 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 33.3 t-20 -58.51 116.39 14.95 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 1.0 109.272 -177.462 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' PRO . . . . . 0.41 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.3 Cg_endo -75.04 -11.97 21.41 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.469 1.773 . . . . 1.0 111.04 -170.705 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.9 m -70.05 -27.67 64.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 1.0 108.275 176.631 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.4 m -110.72 151.62 27.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 1.0 108.31 -174.593 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.7 t70 -65.6 139.77 58.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 1.0 109.315 160.593 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -65.91 -34.14 77.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 1.0 109.268 -168.456 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -84.83 -52.49 5.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 1.0 109.285 -170.824 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.5 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 5.0 p -92.07 -2.68 56.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 1.0 110.371 -170.8 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.5 ' SG ' ' O ' ' A' ' 18' ' ' THR . 31.7 p 54.17 32.48 16.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 1.0 108.288 165.562 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.21 154.5 48.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 1.0 109.276 -177.842 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 20.0 mt -59.97 133.63 56.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 1.0 109.32 -169.848 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.458 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 9.0 mtm180 -83.88 -60.04 0.34 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 1.0 110.247 171.18 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.522 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.1 Cg_endo -75.02 -172.37 1.24 Allowed 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.544 1.812 . . . . 1.0 110.999 -161.394 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.94 63.89 1.59 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.489 1.118 . . . . 1.0 110.996 163.914 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.522 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -110.52 163.18 13.96 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 0.764 . . . . 1.0 109.253 -170.125 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.4 mt-30 -101.92 -47.24 4.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 1.0 110.257 175.392 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.7 p -138.12 164.94 27.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 1.0 108.293 -172.596 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -108.21 -31.71 3.46 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.539 1.149 . . . . 1.0 111.036 176.266 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -142.04 161.67 37.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 1.0 110.307 -172.176 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 129.15 150.76 7.19 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.435 1.084 . . . . 1.0 111.011 -176.455 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 95.1 mt -63.8 -35.83 81.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 0.794 . . . . 1.0 109.303 -177.069 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' CYS . . . . . 0.538 ' SG ' ' SG ' ' A' ' 45' ' ' CYS . 66.2 m -94.42 3.08 55.63 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 1.0 108.329 -173.012 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 23.7 t -91.38 95.53 10.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 1.0 108.314 -175.631 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.4 mt-10 -112.69 134.07 54.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 110.265 179.692 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 36.0 mt-30 55.77 36.01 26.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 1.0 110.304 -175.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 11.4 m 66.12 19.55 11.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 1.0 108.345 175.47 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 52.6 mtmt -137.44 167.1 22.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 1.0 109.314 -177.103 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -78.0 131.54 37.42 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.571 1.169 . . . . 1.0 110.994 179.276 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 18.2 p -60.38 167.55 2.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 1.0 109.985 -177.559 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 7.2 ppt_? -71.51 161.18 31.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 1.0 110.237 167.595 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -80.99 124.45 29.16 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.497 1.123 . . . . 1.0 109.308 -172.379 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 106.87 -2.77 35.84 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.454 1.096 . . . . 1.0 111.01 176.118 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 9.2 tppt? -65.33 121.19 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 0.733 . . . . 1.0 109.322 173.498 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -62.05 123.52 14.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.607 1.192 . . . . 1.0 109.303 177.598 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' CYS . . . . . 0.993 ' SG ' ' SG ' ' A' ' 57' ' ' CYS . 7.0 m -85.02 -44.28 13.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 1.0 108.28 172.819 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 36.3 ttm105 -139.87 136.16 33.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 1.0 110.305 -157.799 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 20.3 mm -82.8 133.73 48.42 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 1.0 109.249 -177.055 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 174.54 12.61 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.454 1.765 . . . . 1.0 110.998 175.335 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 50.6 ptt85 -138.73 162.18 35.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 1.0 110.374 163.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.86 -103.02 1.13 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.487 1.117 . . . . 1.0 111.025 -178.768 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -139.27 27.24 2.34 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.534 0.785 . . . . 1.0 109.33 171.335 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 64.5 mmm -70.35 157.12 90.72 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 1.0 110.992 179.619 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 144.17 30.21 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.498 1.789 . . . . 1.0 111.007 177.592 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 8.6 p-10 -71.4 135.2 47.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 1.0 109.344 174.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -83.54 131.74 34.97 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.525 1.141 . . . . 1.0 109.257 -179.519 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -126.06 146.04 50.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.098 . . . . 1.0 110.334 -166.805 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' CYS . . . . . 0.993 ' SG ' ' SG ' ' A' ' 45' ' ' CYS . 80.7 m -75.01 144.66 42.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 108.27 174.879 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 7.3 p -86.29 -25.12 25.65 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.495 1.122 . . . . 1.0 110.387 173.009 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 80.1 6.3 89.23 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.556 1.16 . . . . 1.0 110.98 -167.441 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 51.4 mt-30 -113.6 4.66 16.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 0.779 . . . . 1.0 110.32 -179.303 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 59.3 p -154.5 132.06 11.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 1.0 109.989 -170.794 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -75.53 -24.2 56.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 1.0 109.333 -176.674 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 50.1 t0 -96.97 161.45 13.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 1.0 109.281 165.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -87.97 133.24 37.76 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 1.0 108.3 178.891 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -73.58 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.586 1.835 . . . . 1.0 111.006 176.488 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.8 ttm180 -169.41 -53.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 1.0 110.306 -165.858 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 41.9 t80 -165.2 166.66 18.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 1.0 110.951 -178.947 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 86.2 t60 . . . . . 0 C--O 1.249 1.035 0 CA-C-O 116.966 -1.492 . . . . 1.0 109.597 176.031 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.002 -0.839 . . . . 1.0 111.002 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.56 132.6 53.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 0.757 . . . . 1.0 109.305 164.623 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -150.65 158.08 43.73 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.565 1.166 . . . . 1.0 110.292 -166.59 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 72.0 m -139.05 138.13 36.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.0 108.311 178.415 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 88.4 m-20 -76.7 -21.99 54.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 1.0 109.246 177.828 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -121.84 157.73 30.46 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.533 1.146 . . . . 1.0 108.293 176.401 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 2.5 m -87.72 -29.28 21.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 1.0 110.04 175.873 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.8 m -109.36 145.15 31.26 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.53 1.144 . . . . 1.0 110.023 -173.275 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.94 -22.45 14.94 Favored 'Trans proline' 0 C--N 1.359 1.099 0 O-C-N 124.451 1.764 . . . . 1.0 111.017 171.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 29.1 mm-40 -80.48 -11.81 59.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 1.0 110.373 -177.877 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 26.6 t-20 -62.07 116.79 24.03 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 1.0 109.314 177.56 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -13.26 21.63 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.473 1.775 . . . . 1.0 110.997 -168.446 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.2 m -74.27 -25.24 59.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 1.0 108.341 177.869 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 21.0 m -109.36 149.34 29.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 1.0 108.302 -174.124 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 17.5 t70 -65.38 139.64 58.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 1.0 109.333 161.5 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.99 -35.46 80.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 1.0 109.329 -169.215 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.89 -42.93 15.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 1.0 109.336 -169.187 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.491 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 2.6 p -103.9 -1.65 27.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.084 . . . . 1.0 110.436 -170.411 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' CYS . . . . . 0.491 ' SG ' ' O ' ' A' ' 18' ' ' THR . 30.4 p 53.89 32.68 15.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 1.0 108.27 164.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.41 153.15 51.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 1.0 109.269 -177.448 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.4 mt -62.4 132.61 53.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 1.0 109.372 -168.572 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ARG . . . . . 0.482 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 11.7 mtm180 -81.77 -58.1 0.49 Allowed Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 1.0 110.332 173.298 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' PRO . . . . . 0.499 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.4 Cg_endo -74.94 -175.07 2.17 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.451 1.764 . . . . 1.0 110.986 -163.117 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.95 62.92 1.64 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.491 1.119 . . . . 1.0 110.991 167.023 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.499 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -113.75 163.68 14.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 0.753 . . . . 1.0 109.322 -165.143 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.1 mt-30 -103.78 -46.35 4.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 1.0 110.261 177.238 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.9 p -139.93 164.55 29.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.416 1.073 . . . . 1.0 108.302 -171.908 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.78 -15.78 8.44 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.117 . . . . 1.0 111.026 174.08 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 91.7 mt-10 -147.61 155.21 41.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 0.725 . . . . 1.0 110.329 -166.27 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 123.74 150.99 8.1 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.598 1.187 . . . . 1.0 111.056 -179.158 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -67.51 -29.44 68.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 0.767 . . . . 1.0 109.352 -174.01 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.7 t -101.12 8.47 42.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 1.0 108.273 -175.01 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.3 t -94.4 107.32 19.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 1.0 108.246 179.676 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 38.0 mt-10 -129.46 137.67 50.99 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.577 1.173 . . . . 1.0 110.315 -179.4 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 56.04 33.54 22.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 1.0 110.295 -171.632 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 17.2 m 64.6 23.9 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 1.0 108.244 175.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 42.3 mtpt -140.35 168.12 20.55 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.109 . . . . 1.0 109.322 -176.205 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -79.57 117.68 20.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 1.0 111.02 178.145 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.2 t -68.71 167.41 15.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 1.0 110.001 177.54 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.55 153.78 21.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 1.0 110.281 -172.872 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -58.93 130.8 48.77 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 1.0 109.251 -179.011 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 108.78 -24.96 20.56 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 1.0 111.038 174.073 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.8 135.91 53.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 0.76 . . . . 1.0 109.315 -177.813 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.2 mm -64.46 117.62 5.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 1.0 109.254 -173.925 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.5 p -92.31 -31.63 15.3 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 1.0 108.339 -179.505 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 22.0 ttm105 -140.11 140.94 36.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 1.0 110.295 -174.306 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.3 mm -84.96 134.63 40.97 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 1.0 109.327 175.768 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 140.85 25.83 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.402 1.738 . . . . 1.0 111.003 174.899 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 67.5 ttt-85 -91.9 118.42 30.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 1.0 110.359 161.759 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 80.05 -130.21 9.64 Favored Glycine 0 CA--C 1.531 1.083 0 O-C-N 124.469 1.106 . . . . 1.0 111.005 174.441 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.8 t70 -106.35 10.47 31.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.581 0.812 . . . . 1.0 109.3 -165.253 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 16.4 ptm -81.51 157.37 70.13 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 1.0 110.973 174.639 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.84 34.51 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.562 1.822 . . . . 1.0 110.985 -169.9 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.7 p-10 -69.05 135.76 51.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 1.0 109.342 172.303 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 20.7 t0 -86.65 142.0 28.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 1.0 109.329 177.33 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.4 mtt180 -125.25 148.24 48.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 1.0 110.26 -165.098 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.2 m -63.37 145.14 56.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.102 . . . . 1.0 108.341 -175.829 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 1.2 m -86.56 -22.53 26.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 1.0 110.373 179.858 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 69.81 14.04 69.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.504 1.127 . . . . 1.0 110.994 -174.113 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -136.93 13.21 3.12 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 0.775 . . . . 1.0 110.273 -170.244 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.9 t -168.74 151.68 5.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 1.0 110.033 -166.12 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -80.09 -20.73 44.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.092 . . . . 1.0 109.239 174.287 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -123.18 154.38 38.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 1.0 109.269 -173.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -91.76 142.44 26.63 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 1.0 108.366 -172.669 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.86 -76.67 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.482 1.78 . . . . 1.0 111.0 174.459 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 5.9 tmm_? -165.36 -49.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.448 1.093 . . . . 1.0 110.284 -166.605 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 69.9 t80 -155.81 140.74 17.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 1.0 110.929 161.354 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 82.1 t60 . . . . . 0 C--O 1.249 1.066 0 CA-C-O 116.989 -1.482 . . . . 1.0 109.615 -172.668 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.8 tt0 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.254 -0.276 . . . . 1.0 110.254 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 62.8 m -121.58 145.85 47.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.563 1.164 . . . . 1.0 108.275 -169.781 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -95.79 -15.49 22.52 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.435 1.085 . . . . 1.0 109.358 167.554 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 17.4 m -115.66 167.85 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 1.0 108.254 178.312 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 5.9 m -93.64 -27.45 16.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 1.0 110.019 172.553 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.5 m -109.61 140.89 22.6 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 1.0 109.991 -173.24 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -18.44 18.87 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.473 1.775 . . . . 1.0 111.013 170.119 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.1 mp0 -78.59 -12.2 60.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 1.0 110.284 177.497 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -62.49 131.03 93.84 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 109.32 -175.857 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -28.5 9.05 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.431 1.753 . . . . 1.0 110.961 -175.446 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 22.2 m -65.32 -33.88 77.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 1.0 108.342 -177.38 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 81.2 m -98.4 148.39 23.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 1.0 108.368 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -79.3 150.44 31.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.338 1.024 . . . . 1.0 109.337 157.611 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.86 -35.62 77.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.436 1.085 . . . . 1.0 109.295 -176.675 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.14 -48.67 50.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 1.0 109.302 -172.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 64.2 p -78.64 -32.29 47.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 1.0 110.453 -178.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 70.37 18.28 6.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 1.0 108.352 -170.776 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.0 ttpt -140.46 154.75 46.74 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.453 1.096 . . . . 1.0 109.257 -160.335 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 15.4 mt -58.1 125.7 24.28 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.513 1.133 . . . . 1.0 109.279 -167.78 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.48 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.5 OUTLIER -74.42 -59.33 1.63 Allowed Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.425 1.078 . . . . 1.0 110.321 164.056 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.48 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.0 -176.77 3.04 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.488 1.783 . . . . 1.0 111.035 -155.243 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.91 63.03 2.02 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.522 1.139 . . . . 1.0 110.986 167.081 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -118.05 168.22 10.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 0.764 . . . . 1.0 109.303 -166.119 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 65.3 mt-30 -103.98 -49.89 3.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 1.0 110.347 178.878 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 10.5 p -137.79 171.2 14.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 1.0 108.326 -173.246 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.15 -42.65 0.89 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.564 1.165 . . . . 1.0 111.021 178.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 32.9 mt-10 -140.11 160.87 38.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 0.748 . . . . 1.0 110.291 -175.045 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 134.94 150.16 6.02 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 1.0 110.952 -170.356 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 62.8 mt -70.17 -25.27 63.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 0.749 . . . . 1.0 109.297 -172.921 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 25.1 t -106.93 7.61 30.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 1.0 108.323 -177.486 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.5 t -95.03 99.54 11.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 1.0 108.267 -179.665 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 57.2 mm-40 -121.35 135.97 55.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.562 1.164 . . . . 1.0 110.261 179.866 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.35 33.95 20.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.385 1.053 . . . . 1.0 110.255 -174.534 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 25.5 m 62.37 23.3 13.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 1.0 108.297 179.229 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 83.1 mttt -138.68 164.73 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 1.0 109.368 -171.901 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 7.2 m-85 -80.16 113.21 18.16 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.518 1.136 . . . . 1.0 110.996 178.201 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -63.89 163.19 12.37 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.506 1.129 . . . . 1.0 109.984 -175.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.5 ptm180 -72.99 158.74 34.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.625 1.203 . . . . 1.0 110.325 -175.473 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.13 132.16 46.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 1.0 109.258 179.401 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 103.98 -16.46 50.39 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.517 1.136 . . . . 1.0 110.965 169.654 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 14.4 ttmm -69.1 142.69 54.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 1.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 21.6 mm -71.21 119.71 18.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 1.0 109.255 -174.883 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.9 p -95.39 -29.96 14.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 1.0 108.364 179.676 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 21.9 ttm105 -139.2 138.23 36.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 1.0 110.323 -176.356 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.427 ' HA ' ' HD3' ' A' ' 48' ' ' PRO . 3.4 mp -86.43 132.56 42.56 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 1.0 109.308 172.816 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . 0.427 ' HD3' ' HA ' ' A' ' 47' ' ' ILE . 18.3 Cg_endo -74.92 174.2 13.17 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.428 1.752 . . . . 1.0 111.005 -179.114 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 33.6 ptt-85 -145.52 147.82 32.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 1.0 110.313 164.865 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 66.74 -119.0 11.33 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.538 1.149 . . . . 1.0 111.005 -174.308 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 12.1 p-10 -106.38 5.95 29.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 0.795 . . . . 1.0 109.303 -167.231 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -75.4 150.08 84.63 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.396 1.06 . . . . 1.0 110.946 -172.772 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 152.87 41.07 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.506 1.792 . . . . 1.0 111.013 170.112 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -73.03 138.23 45.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 1.0 109.263 172.717 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 42.9 t0 -86.83 143.14 27.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 1.0 109.335 177.539 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.8 mtt180 -126.91 147.64 50.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 1.0 110.266 -168.676 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.2 m -64.36 140.96 58.92 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.573 1.17 . . . . 1.0 108.278 177.119 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -73.66 -35.09 65.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.58 1.175 . . . . 1.0 110.397 167.847 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 75.87 18.85 79.36 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.459 1.099 . . . . 1.0 111.01 -164.273 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -140.6 23.49 2.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.598 0.823 . . . . 1.0 110.254 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 45.4 t -163.22 151.27 13.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 1.0 109.974 -179.689 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -82.73 -26.63 31.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 1.0 109.228 174.866 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 17.7 t70 -105.64 153.58 21.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 1.0 109.242 175.396 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.99 138.91 34.76 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 1.0 108.252 179.289 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -77.88 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.507 1.793 . . . . 1.0 110.982 174.588 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 62.6 ttm-85 -155.05 -55.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 1.0 110.296 -161.595 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . 0.42 ' O ' ' CG ' ' A' ' 67' ' ' TYR . 81.7 t80 -151.49 4.69 0.44 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 1.0 110.997 178.162 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 7.9 t-80 . . . . . 0 C--O 1.25 1.085 0 CA-C-O 116.994 -1.479 . . . . 1.0 109.634 -126.966 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 110.307 -0.257 . . . . 1.0 110.307 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.1 m -117.72 142.04 47.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.564 1.165 . . . . 1.0 108.284 176.51 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -85.9 -23.3 27.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 1.0 109.283 161.787 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 69.7 m -105.71 179.22 4.33 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.607 1.192 . . . . 1.0 108.304 -178.559 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 7.9 m -94.51 -19.78 20.23 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.451 1.094 . . . . 1.0 110.019 170.518 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 49.1 m -130.67 147.46 66.15 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 1.0 110.051 -175.475 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -25.37 12.1 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.55 1.816 . . . . 1.0 111.049 173.696 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.1 mm-40 -79.88 -11.09 59.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 1.0 110.317 -178.053 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -57.63 121.92 52.39 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 1.0 109.287 173.678 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -7.0 18.73 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.492 1.785 . . . . 1.0 111.016 -174.152 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 35.8 m -73.38 -27.04 61.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 1.0 108.277 170.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 67.5 m -115.1 146.88 40.89 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 1.0 108.264 -175.006 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -74.83 148.26 40.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 1.0 109.296 161.533 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.0 -34.59 71.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 1.0 109.281 -172.834 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.68 -45.34 53.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 1.0 109.24 -170.651 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 73.0 p -82.75 -32.2 27.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.163 . . . . 1.0 110.419 179.824 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 3.9 t 72.13 16.99 5.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 1.0 108.261 -172.035 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 45.6 mtmt -133.04 164.93 25.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 1.0 109.258 -169.698 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.0 mt -59.54 134.03 56.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 1.0 109.35 -163.823 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.441 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -78.53 -67.53 0.25 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 1.0 110.305 155.42 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.449 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.0 Cg_endo -75.03 -170.3 0.76 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.478 1.778 . . . . 1.0 111.007 -144.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.21 65.27 0.96 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.53 1.144 . . . . 1.0 111.014 162.437 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.449 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -120.95 159.47 25.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 0.742 . . . . 1.0 109.328 -171.685 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.1 mm100 -104.81 -35.87 7.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.412 1.07 . . . . 1.0 110.321 -178.586 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.5 p -145.12 172.77 12.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 1.0 108.266 179.546 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -103.94 -53.56 0.84 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.501 1.125 . . . . 1.0 110.963 169.903 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -143.11 168.49 19.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.793 . . . . 1.0 110.306 -168.593 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 130.58 151.54 7.14 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.53 1.144 . . . . 1.0 111.0 -165.921 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 33.2 mt -64.05 -28.56 69.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 0.737 . . . . 1.0 109.316 -172.422 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 34.9 t -109.65 12.19 24.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 1.0 108.229 -174.158 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.0 t -101.86 117.02 33.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 1.0 108.385 175.89 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 55.8 mt-10 -135.78 142.93 44.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.422 1.076 . . . . 1.0 110.353 173.577 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.56 32.63 20.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.582 1.176 . . . . 1.0 110.302 -177.329 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.0 m 63.4 22.79 13.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 1.0 108.266 178.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -140.11 166.95 23.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 1.0 109.313 -172.836 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -82.23 123.99 29.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.414 1.071 . . . . 1.0 110.953 178.451 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 t -64.65 165.82 9.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 1.0 110.051 -178.326 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 94.4 mtt-85 -74.84 152.18 38.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.132 . . . . 1.0 110.266 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.95 134.68 48.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 1.0 109.247 -176.524 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 100.64 -12.63 59.62 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.542 1.151 . . . . 1.0 110.942 173.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 13.0 ttpp -67.8 127.71 33.82 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.51 0.771 . . . . 1.0 109.277 174.926 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -61.64 121.61 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.0 109.369 -179.07 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.3 p -89.42 -35.82 15.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 1.0 108.349 -177.528 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -147.41 146.2 29.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.32 -168.119 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 20.8 mm -87.1 136.78 33.46 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.398 1.061 . . . . 1.0 109.305 -174.55 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 141.76 26.94 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.539 1.81 . . . . 1.0 110.979 174.146 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 45.6 ttt180 -71.33 81.41 0.75 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 1.0 110.249 168.596 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.96 -87.06 0.38 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.467 1.104 . . . . 1.0 110.936 172.444 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.7 p-10 -98.28 4.84 48.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.558 0.799 . . . . 1.0 109.263 -161.115 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -83.26 159.72 61.43 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 1.0 111.068 177.56 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 142.51 28.29 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.48 1.779 . . . . 1.0 111.004 168.475 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -69.84 141.33 53.26 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.471 1.107 . . . . 1.0 109.372 177.616 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -91.6 142.02 28.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 1.0 109.337 177.77 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -124.89 156.55 37.74 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 1.0 110.299 -164.305 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.6 m -73.64 139.33 45.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 1.0 108.314 174.616 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -80.66 -27.71 37.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 1.0 110.358 170.367 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.27 10.62 78.86 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 1.0 110.994 -170.918 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 19.6 mt-30 -125.3 7.79 7.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.441 0.73 . . . . 1.0 110.343 -178.794 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 64.8 p -155.41 143.12 19.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 1.0 109.971 -170.331 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -82.58 -32.79 28.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 1.0 109.278 -178.914 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -87.11 153.7 21.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 1.0 109.283 168.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 5.8 t -83.31 130.09 58.04 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 1.0 108.298 172.24 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -70.66 0.02 OUTLIER 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.478 1.778 . . . . 1.0 111.023 171.53 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.74 -50.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 1.0 110.292 -175.697 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 13.7 t80 -158.22 161.42 37.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 1.0 110.993 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 1.4 t60 . . . . . 0 C--O 1.25 1.08 0 CA-C-O 117.038 -1.458 . . . . 1.0 109.597 -172.961 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.4 mp0 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.34 -0.244 . . . . 1.0 110.34 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.9 m -115.13 138.74 50.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 1.0 108.261 -177.07 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.7 m-20 -73.42 -25.62 60.61 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.439 1.087 . . . . 1.0 109.335 170.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 56.4 m -109.52 169.42 8.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.582 1.176 . . . . 1.0 108.35 179.497 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 m -80.41 -27.27 38.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 1.0 110.004 172.118 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.8 m -130.65 148.97 72.2 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 1.0 110.003 -169.616 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -25.37 11.85 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.466 1.771 . . . . 1.0 111.043 169.757 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -72.75 -17.25 61.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 1.0 110.271 178.929 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 18.2 t-20 -57.41 119.83 35.38 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 1.0 109.313 175.391 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -9.79 20.99 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.585 1.834 . . . . 1.0 110.978 -170.681 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 36.0 m -74.13 -28.05 61.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 1.0 108.373 173.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 10.0 m -106.19 143.23 34.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.083 . . . . 1.0 108.32 -174.021 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 43.1 t0 -63.31 134.44 55.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 1.0 109.259 159.344 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.86 -34.62 78.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 1.0 109.273 -175.908 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.86 -58.88 3.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 1.0 109.328 -173.828 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 14.1 p -87.59 -13.31 43.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 1.0 110.365 -171.47 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 70.59 25.24 4.23 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 1.0 108.298 169.877 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -137.48 159.48 41.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.144 . . . . 1.0 109.248 -169.729 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.9 mt -62.1 127.92 33.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 1.0 109.266 -170.523 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.458 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -75.23 -61.72 0.94 Allowed Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.567 1.167 . . . . 1.0 110.344 163.511 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.458 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.98 -175.24 2.26 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.457 1.767 . . . . 1.0 111.031 -152.313 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.79 63.72 1.2 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.501 1.126 . . . . 1.0 111.0 165.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.31 164.36 16.42 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 0.775 . . . . 1.0 109.295 -168.138 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 34.4 mt-30 -105.68 -43.03 5.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 1.0 110.306 179.547 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 19.8 p -141.18 175.62 9.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 1.0 108.288 -175.121 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -120.75 -50.21 0.27 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.536 1.148 . . . . 1.0 111.035 170.808 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -119.29 166.73 12.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.413 0.714 . . . . 1.0 110.353 -169.452 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 113.93 146.86 9.51 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.526 1.141 . . . . 1.0 110.981 -172.516 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 27.7 mt -67.66 -26.89 66.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.433 0.725 . . . . 1.0 109.337 -171.461 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 35.7 t -100.26 7.11 44.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 1.0 108.324 -174.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.2 t -95.76 109.46 21.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 1.0 108.292 175.565 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.2 mt-10 -127.66 135.65 50.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 1.0 110.366 177.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 28.1 tp60 58.85 34.64 23.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.108 . . . . 1.0 110.364 -175.642 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 16.9 m 63.94 23.39 13.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.397 1.061 . . . . 1.0 108.215 176.894 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -139.76 166.63 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 1.0 109.289 -176.07 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.1 m-85 -79.2 118.85 21.53 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.471 1.107 . . . . 1.0 110.992 177.725 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 t -62.21 163.87 7.7 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.589 1.181 . . . . 1.0 110.017 -178.333 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 53.4 ptt85 -67.61 156.29 37.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 1.0 110.29 -178.743 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -66.56 136.59 55.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 1.0 109.269 175.326 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 102.73 -10.8 56.1 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.531 1.145 . . . . 1.0 110.979 169.406 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 10.1 tppt? -71.36 116.84 12.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 0.764 . . . . 1.0 109.29 177.546 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -58.98 117.42 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 1.0 109.344 178.607 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.0 p -106.76 -13.24 15.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 1.0 108.305 -171.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 28.5 ttm105 -149.24 142.02 24.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 1.0 110.307 176.437 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 12.0 mm -88.26 137.59 30.9 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 1.0 109.33 175.608 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 167.89 26.05 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.437 1.756 . . . . 1.0 110.962 171.363 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 30.9 ptt180 -147.42 30.01 0.93 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 1.0 110.263 -176.239 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -173.52 -131.56 1.41 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 1.0 110.951 -177.628 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -99.27 10.4 41.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 0.735 . . . . 1.0 109.305 -178.704 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 24.8 mmt -83.04 155.5 67.4 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 1.0 111.024 179.627 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 162.38 37.11 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.516 1.798 . . . . 1.0 111.029 177.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -69.21 125.83 27.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.457 1.098 . . . . 1.0 109.335 171.536 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -76.58 124.76 28.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.142 . . . . 1.0 109.304 178.431 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 81.1 mtt180 -110.2 156.59 20.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.464 1.103 . . . . 1.0 110.278 -173.051 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.2 m -65.21 133.2 51.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 1.0 108.3 167.655 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 3.0 p -77.7 -33.86 52.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.395 1.059 . . . . 1.0 110.43 171.236 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 95.19 -26.55 18.71 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.496 1.122 . . . . 1.0 111.035 -169.55 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -101.65 15.99 27.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 0.774 . . . . 1.0 110.319 -179.111 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 9.3 m -139.12 137.36 36.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.0 110.042 -175.153 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -80.94 -28.06 35.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.551 1.157 . . . . 1.0 109.29 170.725 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 23.1 t70 -95.73 156.78 16.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 109.279 178.561 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 8.3 t -78.6 114.36 42.71 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 1.0 108.319 167.416 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.94 -80.24 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.52 1.8 . . . . 1.0 110.955 -175.52 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -161.68 -55.86 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 1.0 110.332 -161.501 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 62.4 t80 -166.4 158.3 13.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 111.034 174.686 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 13.6 t-80 . . . . . 0 C--O 1.25 1.119 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.569 174.445 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.6 tp10 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.35 -0.241 . . . . 1.0 110.35 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 80.7 m -124.31 139.39 53.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.133 . . . . 1.0 108.299 -172.477 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.5 m-20 -83.94 -23.69 31.01 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.507 1.129 . . . . 1.0 109.287 162.563 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 67.2 m -103.05 176.4 5.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 108.298 -178.786 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 19.5 m -89.55 -17.52 28.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.168 . . . . 1.0 110.027 172.653 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 62.9 m -140.9 149.4 56.05 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 1.0 110.029 -170.533 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -24.64 12.7 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.453 1.765 . . . . 1.0 111.007 171.766 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 42.3 mm-40 -79.61 -11.41 59.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 1.0 110.272 -179.769 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -57.65 123.54 63.27 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 1.0 109.257 173.902 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 -13.83 21.29 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.529 1.805 . . . . 1.0 111.01 -170.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.8 m -74.37 -25.58 59.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 1.0 108.284 176.099 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 52.8 m -106.72 153.86 21.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.0 108.264 -179.235 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -82.36 148.0 28.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 1.0 109.325 160.022 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.22 -33.27 73.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.46 1.1 . . . . 1.0 109.277 -172.01 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.76 -49.01 33.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 1.0 109.361 -171.757 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 75.9 p -82.12 -33.13 29.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 1.0 110.422 -177.26 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.8 t 70.3 23.32 5.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 1.0 108.371 -170.687 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.09 154.42 47.48 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.522 1.139 . . . . 1.0 109.324 -169.149 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.4 mt -58.38 132.79 54.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.165 . . . . 1.0 109.292 -169.257 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.487 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 14.5 mtm180 -83.0 -58.62 0.41 Allowed Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.125 . . . . 1.0 110.338 170.397 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.487 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.2 Cg_endo -75.04 -175.84 2.58 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.509 1.794 . . . . 1.0 110.974 -162.349 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.6 62.69 1.91 Allowed Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.599 1.187 . . . . 1.0 110.998 167.068 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.467 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -115.59 164.83 13.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 0.744 . . . . 1.0 109.321 -165.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.5 mm100 -107.85 -41.15 5.06 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.486 1.116 . . . . 1.0 110.306 -176.124 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 8.8 p -141.29 171.96 13.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 1.0 108.269 179.866 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -112.27 -44.46 0.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.508 1.13 . . . . 1.0 110.977 170.827 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -127.53 166.47 17.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 0.747 . . . . 1.0 110.335 -171.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 124.87 147.98 7.23 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.497 1.123 . . . . 1.0 111.033 -173.33 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 21.3 mt -62.34 -32.3 73.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.597 0.822 . . . . 1.0 109.369 -174.086 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 45.0 t -103.81 7.91 37.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 1.0 108.288 -173.087 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 20.7 t -92.09 105.37 17.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.613 1.196 . . . . 1.0 108.304 177.345 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 26.3 mm-40 -130.38 141.57 50.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.159 . . . . 1.0 110.291 176.421 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 58.22 30.1 18.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.0 110.309 -171.282 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 11.1 m 64.38 23.99 13.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 1.0 108.304 178.755 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 87.4 mttt -138.19 163.85 30.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.089 . . . . 1.0 109.28 -171.66 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 4.9 m-85 -81.84 107.03 14.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 1.0 111.002 179.648 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -66.19 161.21 22.53 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.541 1.15 . . . . 1.0 109.935 -169.487 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 17.6 ptp180 -77.84 152.5 33.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.138 . . . . 1.0 110.292 -168.139 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -66.02 131.72 46.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 109.307 -172.28 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 106.93 -23.86 26.6 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.536 1.148 . . . . 1.0 110.929 175.762 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 5.8 tppt? -68.24 136.1 53.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.515 0.774 . . . . 1.0 109.243 179.89 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.1 mm -62.85 121.89 12.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 1.0 109.324 -173.282 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.8 p -94.48 -31.73 13.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 1.0 108.3 -178.356 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -149.66 145.75 26.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 1.0 110.267 -173.291 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 18.6 mm -87.27 136.62 33.33 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 1.0 109.248 178.445 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 150.43 37.99 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.51 1.795 . . . . 1.0 111.032 171.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 9.0 ptm180 -146.54 27.42 1.11 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.552 1.158 . . . . 1.0 110.341 -175.539 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -163.61 -123.47 0.66 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.546 1.154 . . . . 1.0 110.949 -177.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -109.6 8.71 25.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.446 0.733 . . . . 1.0 109.289 -174.183 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 14.0 ptt? -104.61 155.97 36.62 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 1.0 111.033 -173.093 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 164.19 33.87 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.538 1.81 . . . . 1.0 111.025 -172.473 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -64.62 123.93 20.56 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 1.1 . . . . 1.0 109.294 172.433 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -83.52 141.11 31.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 1.0 109.265 -176.906 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.6 mtt180 -129.74 147.23 51.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 1.0 110.323 -162.391 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.7 m -64.45 153.16 39.64 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.496 1.122 . . . . 1.0 108.332 178.186 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 5.5 m -105.09 -21.66 13.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 1.0 110.408 -160.521 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 70.08 56.1 8.41 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.513 1.133 . . . . 1.0 110.933 -164.234 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 38.1 tt0 -163.27 -53.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 0.724 . . . . 1.0 110.224 -164.412 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.0 t -137.35 153.38 50.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 1.0 109.963 -145.189 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.59 -26.79 55.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.321 175.545 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 15.1 t70 -118.17 158.75 24.52 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.476 1.11 . . . . 1.0 109.255 -178.747 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.34 142.92 38.33 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.424 1.077 . . . . 1.0 108.286 -175.558 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -69.94 0.02 OUTLIER 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.458 1.767 . . . . 1.0 111.035 163.795 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 6.6 tpt85 -169.75 -52.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 1.0 110.35 -166.907 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 50.0 t80 -160.38 167.69 26.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.158 . . . . 1.0 111.001 179.466 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 57.5 t60 . . . . . 0 C--O 1.25 1.102 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.632 174.857 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 20.3 mt-10 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.357 -0.238 . . . . 1.0 110.357 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 77.2 m -134.11 134.65 42.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 1.0 108.351 176.593 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -82.69 -17.65 43.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 1.0 109.324 170.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 73.9 m -111.86 173.54 6.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 1.0 108.293 177.809 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 66.8 m -95.3 -10.25 30.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 1.0 110.074 172.798 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.0 m -141.02 146.22 42.59 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 1.0 109.988 -173.097 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -25.63 11.69 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.446 1.761 . . . . 1.0 110.971 172.45 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 17.1 tp10 -71.7 -22.85 61.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.415 1.072 . . . . 1.0 110.281 179.532 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 30.3 t-20 -55.62 116.44 11.98 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 1.0 109.296 178.888 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 -4.48 15.45 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.502 1.79 . . . . 1.0 110.988 -174.26 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.402 ' O ' ' HA ' ' A' ' 21' ' ' LEU . 44.4 m -70.96 -30.38 66.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 1.0 108.275 169.636 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.1 m -110.3 148.57 31.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 1.079 . . . . 1.0 108.318 -178.205 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -75.68 144.32 41.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 1.0 109.284 158.649 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.22 -34.0 72.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 1.0 109.292 -171.296 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.7 -46.1 48.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 1.0 109.296 -169.541 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 55.2 p -88.68 -22.29 23.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 1.0 110.424 -177.907 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 70.06 26.19 4.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 1.0 108.34 179.58 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.3 ttmt -141.55 157.37 45.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.59 1.181 . . . . 1.0 109.282 -164.269 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.402 ' HA ' ' O ' ' A' ' 13' ' ' CYS . 15.1 mt -60.6 131.11 49.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.422 1.076 . . . . 1.0 109.271 -165.602 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.436 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -77.42 -67.35 0.28 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 1.0 110.3 159.429 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.488 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.3 Cg_endo -74.96 -170.04 0.72 Allowed 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.468 1.773 . . . . 1.0 111.026 -145.259 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.89 65.22 0.88 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.483 1.114 . . . . 1.0 110.988 162.776 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.488 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -117.98 163.06 17.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 0.786 . . . . 1.0 109.325 -170.46 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -102.2 -46.87 4.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 110.321 172.142 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.1 p -137.87 168.09 20.41 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.471 1.107 . . . . 1.0 108.342 -170.83 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.51 -41.48 1.88 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.387 1.054 . . . . 1.0 111.016 178.498 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -141.41 164.59 29.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.567 0.804 . . . . 1.0 110.287 -172.614 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.26 152.64 7.32 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.497 1.123 . . . . 1.0 110.964 -173.518 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 90.9 mt -72.51 -25.84 61.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 0.788 . . . . 1.0 109.313 -174.151 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 45.6 t -103.37 5.23 37.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 108.294 -178.653 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.3 t -94.69 94.77 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 1.0 108.251 -179.552 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 63.3 mm-40 -115.97 135.04 54.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 1.0 110.253 -179.382 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 27.6 tp60 57.81 35.42 25.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 1.0 110.252 -173.254 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 14.7 m 65.14 22.43 12.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 1.0 108.266 175.926 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 24.7 mtmm -142.68 163.46 32.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.477 1.111 . . . . 1.0 109.323 -172.045 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -77.18 115.39 16.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 1.0 111.0 -179.525 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.3 t -65.33 160.4 21.85 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.468 1.105 . . . . 1.0 110.026 -175.403 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 14.9 ptm180 -69.46 147.31 51.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 1.0 110.35 -171.384 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.07 127.57 33.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 1.0 109.233 -173.587 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.01 -19.94 20.15 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.497 1.123 . . . . 1.0 111.029 176.285 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 24.5 ttmt -71.02 131.5 43.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 0.738 . . . . 1.0 109.281 -178.089 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.6 mp -68.32 121.16 17.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 1.0 109.287 -172.925 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.6 p -108.22 -12.5 15.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 1.0 108.245 -173.064 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.0 ttm105 -147.3 136.74 22.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 1.0 110.305 173.108 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.1 mp -84.96 134.2 41.78 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 1.0 109.321 179.232 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 155.17 42.91 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.497 1.788 . . . . 1.0 111.002 178.58 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 34.1 ptt-85 -136.08 163.69 29.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 1.0 110.302 163.631 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 73.41 -101.7 1.19 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.46 1.1 . . . . 1.0 111.026 -178.379 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 41.4 t0 -140.21 28.66 2.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 0.786 . . . . 1.0 109.246 171.23 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 88.0 mtp -68.19 153.35 95.6 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 1.0 111.024 177.569 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.73 34.19 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.487 1.783 . . . . 1.0 110.989 166.722 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 7.8 p-10 -68.41 123.73 21.6 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 1.0 109.346 171.441 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -85.98 137.22 32.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 1.0 109.318 -179.411 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -125.39 151.83 45.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 1.0 110.252 -163.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 16.8 m -61.39 139.09 58.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.135 . . . . 1.0 108.252 172.089 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 17.4 p -90.49 -22.13 21.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.576 1.173 . . . . 1.0 110.438 173.423 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 77.69 11.31 85.57 Favored Glycine 0 CA--C 1.532 1.094 0 O-C-N 124.457 1.098 . . . . 1.0 110.954 -168.854 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.6 mm-40 -133.77 18.23 3.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 0.805 . . . . 1.0 110.394 -179.104 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 48.3 t -154.98 140.78 18.14 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.533 1.146 . . . . 1.0 109.985 -178.718 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -79.94 -21.57 43.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 1.0 109.325 175.811 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -110.36 157.68 19.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 1.0 109.315 -178.763 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.2 t -77.36 117.88 68.31 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 1.0 108.328 -179.599 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -74.43 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.411 1.743 . . . . 1.0 111.012 -179.637 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 45.8 ttp85 -170.65 -49.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 1.0 110.3 -170.413 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 32.8 t80 -160.54 170.31 21.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 1.0 110.988 175.37 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 67.8 t60 . . . . . 0 C--O 1.249 1.074 0 CA-C-O 116.963 -1.494 . . . . 1.0 109.594 177.799 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.4 tm-20 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.248 -0.278 . . . . 1.0 110.248 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 78.3 m -105.68 135.76 46.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 1.0 108.345 -176.298 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 91.4 m-20 -69.61 -30.21 67.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 1.0 109.293 167.397 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 72.3 m -105.23 174.25 5.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 1.0 108.276 -176.899 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 21.0 m -91.9 -17.77 24.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 1.0 110.028 176.312 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 56.1 m -143.21 148.44 44.67 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 1.0 109.982 -167.095 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -23.17 13.96 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.468 1.773 . . . . 1.0 111.005 169.92 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.3 mp0 -68.95 -24.33 64.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 1.0 110.259 176.42 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.5 t-20 -59.17 113.85 7.85 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 1.0 109.313 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -9.68 20.95 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.502 1.79 . . . . 1.0 110.991 -172.165 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 78.9 m -75.9 -16.8 59.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 1.0 108.24 174.318 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 37.6 m -116.43 156.38 26.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 1.0 108.367 175.693 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.5 t70 -83.81 146.25 28.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 1.0 109.251 162.483 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.87 -33.87 72.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 1.0 109.332 -174.427 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.47 -50.19 34.02 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.503 1.127 . . . . 1.0 109.265 -171.768 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 59.9 p -87.69 -23.06 24.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.503 1.127 . . . . 1.0 110.396 -175.136 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 68.43 28.95 5.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 1.0 108.347 179.763 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.4 ttmm -141.59 156.12 45.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.152 . . . . 1.0 109.346 -166.231 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 62.0 mt -56.83 128.29 35.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 1.0 109.319 -163.754 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.553 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.1 ttp180 -74.65 -60.92 1.21 Allowed Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 1.0 110.277 178.568 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.688 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.3 Cg_endo -75.05 -171.73 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.512 1.796 . . . . 1.0 110.967 -170.281 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.55 64.25 2.94 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.477 1.111 . . . . 1.0 111.056 161.48 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.688 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -100.44 167.48 10.35 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 0.724 . . . . 1.0 109.24 -168.506 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 74.2 mt-30 -100.31 -43.92 6.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 1.0 110.273 169.917 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 18.1 p -145.73 166.6 25.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 1.0 108.294 -170.786 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -123.06 -6.52 7.59 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.542 1.151 . . . . 1.0 110.941 171.393 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -143.41 154.58 43.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.463 0.743 . . . . 1.0 110.36 -162.34 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 108.0 150.09 15.2 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.422 1.076 . . . . 1.0 111.065 -178.848 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -60.47 -35.34 75.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 1.0 109.321 -175.254 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 22.5 m -99.46 17.22 20.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.485 1.116 . . . . 1.0 108.314 -169.028 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 19.4 t -97.81 103.74 15.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 1.0 108.307 175.081 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -124.12 137.64 54.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 1.0 110.388 178.802 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 25.7 tt0 59.05 31.57 21.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 1.0 110.351 -172.8 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.2 m 63.23 25.07 14.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 1.0 108.318 178.27 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 54.3 mtmt -140.57 166.35 24.98 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.456 1.097 . . . . 1.0 109.275 -176.706 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -72.2 124.54 25.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 1.0 111.026 178.919 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . 0.411 ' OG ' ' N ' ' A' ' 40' ' ' ARG . 18.3 t -72.44 -179.89 3.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 1.0 109.965 -168.643 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . 0.411 ' N ' ' OG ' ' A' ' 39' ' ' SER . 63.0 ttp85 -85.33 140.58 30.68 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.521 1.138 . . . . 1.0 110.278 -168.656 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -59.07 113.64 2.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 1.0 109.298 178.838 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 107.23 -6.39 36.6 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.546 1.154 . . . . 1.0 110.964 175.067 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 2.7 tppt? -67.32 137.37 56.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 0.79 . . . . 1.0 109.324 176.717 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.6 mm -69.15 121.56 18.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 1.0 109.3 -179.13 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 17.2 p -91.84 -36.82 13.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 1.0 108.244 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 32.1 ttm105 -144.87 141.0 28.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.114 . . . . 1.0 110.329 -169.207 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 22.0 mm -84.86 134.48 41.52 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 1.0 109.326 -179.652 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 172.53 16.18 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.451 1.764 . . . . 1.0 110.947 176.754 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 39.6 ptt180 -145.45 158.49 43.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 1.0 110.278 162.728 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 76.58 -105.37 2.0 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.547 1.155 . . . . 1.0 110.964 -177.12 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.4 t0 -137.86 26.9 2.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 0.749 . . . . 1.0 109.276 174.317 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -74.32 155.59 87.77 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.137 . . . . 1.0 111.041 178.215 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 147.25 34.01 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.444 1.76 . . . . 1.0 111.01 174.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -70.68 129.72 39.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 1.0 109.264 172.218 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 42.1 m-20 -86.21 141.95 28.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 1.0 109.292 -176.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.5 mtt180 -126.61 155.32 42.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 1.0 110.324 -162.585 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 70.9 m -82.12 145.31 30.21 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.584 1.177 . . . . 1.0 108.239 172.506 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 4.3 p -84.14 -25.92 29.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 1.0 110.465 173.534 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.64 16.23 80.92 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.496 1.123 . . . . 1.0 111.038 -168.063 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.0 mm-40 -129.33 14.29 6.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.42 0.717 . . . . 1.0 110.323 175.862 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 34.2 t -154.4 138.09 16.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 1.0 110.052 -176.94 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.41 -22.69 54.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 1.0 109.213 174.256 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 22.4 t70 -93.93 160.69 14.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 1.0 109.273 172.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 5.7 t -85.64 125.6 68.75 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 1.0 108.296 169.079 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -70.12 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.548 1.815 . . . . 1.0 111.009 170.901 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 49.5 ttp85 -168.82 -54.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 1.0 110.322 179.205 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 25.0 t80 -157.99 165.26 35.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 1.0 110.947 -176.812 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 60.3 t60 . . . . . 0 C--O 1.249 1.07 0 CA-C-O 116.949 -1.501 . . . . 1.0 109.579 -178.564 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.277 -0.268 . . . . 1.0 110.277 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 59.5 m -115.56 139.91 49.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 1.0 108.374 175.397 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 71.9 m-20 -81.79 -25.18 35.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 1.0 109.294 165.668 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -107.58 165.04 11.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 1.0 108.318 -177.852 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.6 m -85.94 -28.47 24.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 1.0 109.992 174.794 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.1 m -111.63 145.69 33.14 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 1.0 109.956 -173.401 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -22.4 14.92 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.555 1.818 . . . . 1.0 111.021 171.045 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -88.51 0.26 56.49 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.498 1.123 . . . . 1.0 110.273 -178.113 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . 0.413 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 22.4 t-20 -63.48 131.82 94.96 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 1.0 109.298 179.549 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -74.98 -28.62 9.05 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.462 1.769 . . . . 1.0 110.966 -173.903 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 36.0 m -69.12 -26.94 65.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.09 . . . . 1.0 108.317 -177.244 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 59.5 m -101.25 154.63 18.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.0 108.316 178.528 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -85.83 149.04 25.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 1.0 109.27 157.919 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.21 -32.52 71.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.528 1.143 . . . . 1.0 109.337 -172.569 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.95 -51.36 18.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.125 . . . . 1.0 109.267 -171.3 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 38.1 p -83.1 -23.12 33.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 1.0 110.407 -178.03 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.2 t 69.3 17.3 8.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 108.356 -179.567 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.8 mtpt -137.39 163.97 29.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 1.0 109.268 -166.109 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.2 mt -60.49 135.29 57.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 109.283 -164.578 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.464 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 14.0 mtm180 -84.16 -59.77 0.34 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 1.0 110.3 168.505 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.464 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.04 -176.93 3.14 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.463 1.77 . . . . 1.0 110.972 -160.738 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.68 63.15 1.92 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.516 1.135 . . . . 1.0 111.014 166.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.448 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -115.03 167.21 11.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.442 0.731 . . . . 1.0 109.321 -166.092 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -101.1 -50.55 3.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 1.0 110.301 178.555 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 6.4 p -137.57 171.77 13.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 1.0 108.323 -174.194 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -112.09 -41.17 1.1 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.497 1.123 . . . . 1.0 110.993 173.185 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -139.97 161.96 36.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 0.77 . . . . 1.0 110.357 -171.438 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 134.13 152.92 6.82 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.498 1.123 . . . . 1.0 111.015 -176.175 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -64.51 -31.06 72.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 0.775 . . . . 1.0 109.275 -176.504 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 34.0 t -103.43 12.27 35.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.16 . . . . 1.0 108.344 -173.747 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.3 t -106.45 123.29 47.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 1.0 108.317 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.1 150.06 38.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.516 1.135 . . . . 1.0 110.322 169.592 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 24.8 tp60 58.28 28.29 16.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 1.0 110.253 -176.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 10.3 m 63.92 24.77 13.77 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.48 1.113 . . . . 1.0 108.287 -179.529 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 56.4 mtmt -137.57 168.81 18.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 1.0 109.309 -175.935 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -83.25 138.02 33.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.181 . . . . 1.0 111.033 178.283 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . 0.414 ' OG ' ' N ' ' A' ' 40' ' ' ARG . 20.9 t -83.22 -179.46 7.41 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.494 1.121 . . . . 1.0 110.019 179.584 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . 0.414 ' N ' ' OG ' ' A' ' 39' ' ' SER . 2.9 tmt_? -96.12 140.83 30.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 110.279 -161.085 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.46 114.97 1.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 1.0 109.323 -178.446 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 122.96 -25.3 6.46 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.514 1.134 . . . . 1.0 110.954 176.11 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.53 120.01 11.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 0.722 . . . . 1.0 109.336 -174.517 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.4 mp -57.56 120.23 3.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 1.0 109.383 -178.857 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 4.8 p -106.62 -16.23 14.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 1.0 108.275 -173.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 17.0 ttm180 -142.79 143.84 32.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.484 1.115 . . . . 1.0 110.318 178.603 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 17.5 mm -89.94 135.22 30.53 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 1.0 109.27 177.466 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 156.32 42.71 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.568 1.825 . . . . 1.0 110.967 172.29 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 8.9 ptm180 -146.43 28.79 1.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.069 . . . . 1.0 110.295 -175.671 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -170.94 -130.09 1.19 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.53 1.144 . . . . 1.0 111.014 -179.275 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 5.0 t70 -102.56 13.53 34.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 1.0 109.321 -179.754 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 12.2 ptm -91.27 156.28 43.81 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 1.0 111.029 -178.29 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 152.29 40.48 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.52 1.8 . . . . 1.0 110.991 -179.127 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -61.53 121.36 12.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.575 1.172 . . . . 1.0 109.313 168.024 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 29.2 t0 -77.79 136.3 38.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 1.0 109.26 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -118.24 157.69 26.54 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.473 1.108 . . . . 1.0 110.303 -168.824 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 13.7 m -65.04 138.59 58.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 1.0 108.281 168.711 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 6.6 p -80.83 -28.99 35.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.586 1.179 . . . . 1.0 110.319 173.197 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 83.81 6.81 86.6 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.509 1.131 . . . . 1.0 111.047 -168.086 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -134.76 21.38 3.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 0.796 . . . . 1.0 110.326 178.191 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 3.3 m -149.7 142.28 24.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 1.0 110.019 -173.796 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -89.46 -23.06 22.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.481 1.113 . . . . 1.0 109.336 171.291 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -92.46 160.55 15.02 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.566 1.166 . . . . 1.0 109.366 176.841 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.8 t -84.15 114.93 57.61 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 1.0 108.321 165.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -83.09 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.419 1.747 . . . . 1.0 110.979 -176.058 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 63.2 ttm-85 -155.47 -53.96 0.09 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.562 1.164 . . . . 1.0 110.305 -169.73 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 53.3 t80 -165.35 157.53 15.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.598 1.186 . . . . 1.0 110.959 172.897 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 15.8 t-80 . . . . . 0 C--O 1.25 1.082 0 CA-C-O 116.963 -1.494 . . . . 1.0 109.617 173.572 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.291 -0.263 . . . . 1.0 110.291 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 84.0 m -141.19 138.6 33.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.57 1.169 . . . . 1.0 108.282 -179.725 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.7 m-20 -82.24 -18.39 42.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 1.0 109.275 177.199 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 22.8 m -124.3 148.14 47.64 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.518 1.136 . . . . 1.0 108.275 174.143 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 28.0 m -78.93 -29.41 44.13 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 1.0 109.96 176.312 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.4 m -109.19 143.29 27.38 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 1.0 110.017 -175.404 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.89 -22.59 14.92 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 1.0 110.998 171.231 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -76.89 -15.3 59.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 1.0 110.314 179.777 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 30.2 t-20 -61.54 116.06 18.33 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 1.0 109.3 176.827 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.04 -12.71 21.44 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.444 1.76 . . . . 1.0 110.984 -167.61 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.6 m -72.87 -25.81 61.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 1.0 108.243 177.436 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.2 m -108.8 154.16 22.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.0 108.288 -179.569 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -90.41 147.04 23.69 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.44 1.088 . . . . 1.0 109.372 160.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.23 -32.67 72.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 1.0 109.291 -174.732 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.35 -42.75 68.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 1.086 . . . . 1.0 109.257 -173.616 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 81.1 p -87.34 -28.72 22.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.433 1.083 . . . . 1.0 110.38 -175.659 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER 69.95 23.37 5.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.167 . . . . 1.0 108.268 -176.156 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.23 156.93 43.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 1.0 109.296 -161.805 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 19.0 mt -59.56 133.1 55.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 1.0 109.224 -171.187 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.474 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 13.2 mtm180 -82.91 -58.87 0.41 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 1.0 110.346 172.327 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.512 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.3 Cg_endo -75.04 -175.01 2.15 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.526 1.803 . . . . 1.0 111.043 -162.438 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.41 62.73 1.83 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.48 1.113 . . . . 1.0 111.025 166.742 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.512 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -113.58 166.49 11.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.415 0.715 . . . . 1.0 109.287 -165.662 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 64.3 mt-30 -105.35 -49.59 3.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 1.0 110.28 178.636 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 6.3 p -135.28 166.56 22.84 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.612 1.195 . . . . 1.0 108.284 -174.71 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -111.63 -18.95 7.66 Favored Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.469 1.105 . . . . 1.0 111.038 172.756 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 39.9 mt-10 -146.19 154.58 41.92 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.564 0.802 . . . . 1.0 110.303 -167.178 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.11 153.26 7.53 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.512 1.132 . . . . 1.0 110.999 179.887 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -64.85 -34.94 79.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 0.757 . . . . 1.0 109.345 -177.604 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.2 t -100.92 8.7 42.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.429 1.081 . . . . 1.0 108.329 -173.451 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 29.3 t -92.26 97.02 10.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 1.0 108.299 179.775 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 7.5 mp0 -115.73 137.98 51.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.509 1.13 . . . . 1.0 110.293 177.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 55.51 33.27 20.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 1.0 110.296 -175.375 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 12.5 m 66.96 22.54 10.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.565 1.165 . . . . 1.0 108.228 175.463 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 42.5 mtpt -141.18 164.62 29.75 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.441 1.088 . . . . 1.0 109.337 -174.377 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -82.18 108.12 15.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 1.0 111.047 -177.688 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -59.85 159.8 8.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.455 1.097 . . . . 1.0 110.006 -175.636 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 -75.94 149.09 37.75 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.524 1.14 . . . . 1.0 110.309 -175.531 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -64.92 129.52 40.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 1.0 109.271 -177.545 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 117.53 -27.9 7.39 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.432 1.082 . . . . 1.0 110.959 179.453 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 4.5 ttpt -71.29 137.94 48.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 0.781 . . . . 1.0 109.341 179.73 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 17.7 mm -71.88 119.68 18.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 1.0 109.28 -171.197 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 25.3 p -93.14 -28.22 16.44 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.435 1.084 . . . . 1.0 108.29 -179.459 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 31.1 ttm105 -147.27 140.4 25.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.4 1.062 . . . . 1.0 110.341 -173.71 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 21.8 mm -82.85 135.66 45.28 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.578 1.173 . . . . 1.0 109.329 -179.736 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 152.92 41.44 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.538 1.809 . . . . 1.0 111.068 175.848 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.34 160.05 41.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 1.0 110.248 163.076 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 85.29 -109.09 3.27 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.531 1.145 . . . . 1.0 111.05 -174.644 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 41.4 t0 -144.15 28.46 1.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 1.0 109.276 168.637 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 6.3 ptt? -93.19 156.31 40.29 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 1.0 110.976 178.842 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 154.48 42.61 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.501 1.79 . . . . 1.0 111.013 -168.231 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -63.33 128.87 37.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.608 1.193 . . . . 1.0 109.314 169.759 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -84.06 130.47 34.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 1.138 . . . . 1.0 109.283 178.325 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.4 mtt180 -118.64 150.35 39.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 1.0 110.296 -166.732 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.53 157.24 17.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 1.0 108.299 -179.928 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 7.2 m -105.16 -11.01 16.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 1.0 110.422 -168.895 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 54.97 56.24 23.98 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.55 1.156 . . . . 1.0 110.987 -171.861 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -174.51 -46.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 0.732 . . . . 1.0 110.283 -158.847 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 35.4 p -134.39 143.78 47.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 1.0 110.048 -158.633 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -74.68 -37.68 62.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 1.0 109.337 179.404 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -91.14 152.68 20.49 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.496 1.123 . . . . 1.0 109.284 172.344 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -88.7 141.15 29.84 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 1.0 108.288 176.831 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -76.96 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.46 1.769 . . . . 1.0 111.014 176.15 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 62.5 ttm-85 -168.91 -47.21 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 1.0 110.384 -162.484 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 87.9 t80 -162.11 145.4 11.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 1.0 110.992 164.294 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 48.9 t60 . . . . . 0 C--O 1.251 1.138 0 CA-C-O 116.995 -1.479 . . . . 1.0 109.625 -179.848 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.9 pt-20 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.221 -0.288 . . . . 1.0 110.221 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.9 m -131.18 136.29 48.16 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.439 1.087 . . . . 1.0 108.329 177.336 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 67.7 m-20 -81.08 -18.21 47.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 1.0 109.325 174.263 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 37.9 m -115.19 166.2 12.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 108.33 176.477 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 17.4 m -81.51 -21.24 38.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 1.0 109.974 176.061 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.4 m -133.34 147.96 67.02 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 109.976 -174.909 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -23.61 13.66 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.532 1.806 . . . . 1.0 111.045 171.66 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 33.2 mm-40 -76.27 -13.43 60.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 1.0 110.343 -179.663 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 14.2 t-20 -60.09 121.18 57.13 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 1.0 109.299 174.539 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -8.52 20.18 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.461 1.769 . . . . 1.0 111.013 -174.283 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 76.4 m -76.26 -19.67 58.1 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 1.0 108.326 174.113 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 9.1 m -114.43 148.62 37.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 1.0 108.228 -177.695 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -70.44 139.86 51.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.416 1.072 . . . . 1.0 109.282 159.739 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.11 -34.91 73.71 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 1.0 109.294 -169.574 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -80.84 -51.54 8.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 1.0 109.245 -169.669 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 6.2 p -86.13 -15.35 41.37 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.524 1.14 . . . . 1.0 110.414 -175.728 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 72.09 24.1 3.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 1.0 108.276 167.532 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.9 ttmt -138.41 158.71 43.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.614 1.196 . . . . 1.0 109.22 -166.578 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 74.0 mt -56.67 128.63 37.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.581 1.176 . . . . 1.0 109.308 -161.063 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.558 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.5 mtp180 -72.83 -61.42 1.6 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.417 1.073 . . . . 1.0 110.342 177.286 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.717 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.2 Cg_endo -75.03 -168.42 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.465 1.771 . . . . 1.0 110.975 -169.835 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.46 65.24 3.42 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.493 1.12 . . . . 1.0 110.965 158.405 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.717 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -98.72 167.88 10.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.457 0.74 . . . . 1.0 109.326 -172.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.9 mt-30 -101.52 -44.24 5.66 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 1.0 110.379 172.229 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 11.3 p -144.2 168.29 20.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 1.0 108.305 -172.835 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -107.27 -46.51 1.07 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.493 1.121 . . . . 1.0 111.016 172.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 54.6 mm-40 -125.92 159.72 31.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 1.0 110.327 -167.527 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 128.08 149.75 7.13 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.537 1.148 . . . . 1.0 110.997 -176.261 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 62.7 mt -73.69 -20.19 60.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 0.77 . . . . 1.0 109.286 -174.602 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 16.7 t -105.56 4.65 30.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 1.0 108.324 -179.704 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.1 t -94.68 95.81 8.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 1.0 108.304 178.602 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 49.2 mm-40 -115.11 133.67 55.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 1.0 110.292 -178.296 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 25.8 tp60 58.39 35.73 24.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 1.0 110.213 -175.301 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 8.7 m 65.5 21.93 11.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 108.254 175.65 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 47.4 mtpt -141.68 165.26 27.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 109.293 -174.351 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 9.3 m-85 -76.79 119.37 20.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 1.0 111.035 178.668 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.3 t -64.32 163.59 12.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.541 1.151 . . . . 1.0 110.007 178.694 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -74.9 155.59 37.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 1.0 110.32 -176.065 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -64.43 136.32 56.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 1.0 109.369 178.771 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 94.98 -7.53 69.96 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.533 1.146 . . . . 1.0 111.064 170.381 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 37.2 ttmt -74.69 127.38 32.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 1.0 109.316 175.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -66.13 122.05 16.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.577 1.173 . . . . 1.0 109.27 -174.691 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.5 p -90.51 -34.93 15.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 1.0 108.341 -177.401 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.3 ttm105 -139.58 139.7 36.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 1.0 110.31 -170.333 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.5 mp -82.51 135.26 46.76 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.405 1.065 . . . . 1.0 109.326 -178.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 137.25 21.35 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.536 1.809 . . . . 1.0 111.012 174.718 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 54.7 ttm-85 -74.46 87.28 2.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.595 1.185 . . . . 1.0 110.324 170.271 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 72.11 -85.98 0.48 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.539 1.149 . . . . 1.0 111.036 171.707 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -102.04 2.61 37.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.565 0.803 . . . . 1.0 109.247 -160.726 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 88.6 mtp -82.4 158.58 66.1 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 1.0 110.926 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 144.33 30.04 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.503 1.791 . . . . 1.0 110.916 165.774 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.2 p-10 -69.78 142.26 53.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 109.357 176.013 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -91.44 140.91 29.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 1.0 109.251 175.764 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 -122.99 154.43 38.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 1.0 110.27 -164.706 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 5.2 m -74.88 155.14 37.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 1.0 108.342 170.808 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -102.74 -15.83 16.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.452 1.095 . . . . 1.0 110.453 179.143 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.82 3.11 79.27 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.564 1.165 . . . . 1.0 110.99 -169.787 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 31.5 mt-30 -127.04 6.44 6.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 0.788 . . . . 1.0 110.319 -170.006 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -144.49 144.46 31.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 1.0 110.025 -168.734 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -90.02 -41.41 11.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 1.0 109.246 175.262 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 24.9 m-20 -91.62 144.44 25.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 1.0 109.359 168.253 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 12.7 t -73.76 130.31 83.66 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.419 1.075 . . . . 1.0 108.317 -176.344 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -81.24 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.46 1.769 . . . . 1.0 111.009 170.096 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -168.11 -63.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 1.0 110.27 177.185 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 57.4 t80 -151.79 8.79 0.51 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 1.0 111.031 -176.097 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.251 1.155 0 CA-C-O 116.979 -1.486 . . . . 1.0 109.575 -155.169 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 95.4 mt-10 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.331 -0.248 . . . . 1.0 110.331 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.3 m -125.37 134.98 51.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.094 . . . . 1.0 108.292 175.256 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 77.6 m-20 -79.15 -24.82 43.02 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 1.0 109.281 167.905 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 62.4 m -107.17 170.39 7.98 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.586 1.179 . . . . 1.0 108.226 -178.017 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 65.5 m -92.95 -10.32 36.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 1.0 110.0 174.139 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.0 m -141.56 148.47 50.31 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 1.0 109.962 -173.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.11 -26.02 11.14 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.511 1.795 . . . . 1.0 110.954 171.803 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 48.3 mt-10 -76.71 -14.78 59.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 1.0 110.305 -179.281 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 25.0 t-20 -56.55 119.94 32.66 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 1.0 109.306 174.014 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -12.45 21.5 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.482 1.78 . . . . 1.0 111.025 -170.649 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 52.9 m -73.19 -25.84 60.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 1.0 108.334 175.474 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.6 m -106.92 155.31 19.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 1.0 108.326 179.731 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 14.9 t70 -86.26 150.6 24.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.541 1.151 . . . . 1.0 109.262 159.9 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.69 -33.08 73.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.552 1.157 . . . . 1.0 109.295 -174.834 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.96 -42.66 63.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 1.0 109.32 -172.606 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 74.7 p -87.98 -30.13 20.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.483 1.114 . . . . 1.0 110.411 -175.209 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 69.07 15.57 8.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 1.0 108.338 -174.312 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.6 mtpt -137.71 162.67 33.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.534 1.146 . . . . 1.0 109.287 -168.259 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 17.9 mt -60.63 136.66 58.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 1.0 109.306 -163.648 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.461 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 15.1 mtm180 -84.71 -60.09 0.31 Allowed Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.501 1.126 . . . . 1.0 110.319 168.574 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.501 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.5 Cg_endo -74.99 -175.31 2.3 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.519 1.8 . . . . 1.0 111.031 -160.575 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.81 63.07 1.98 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.486 1.117 . . . . 1.0 110.974 166.411 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.501 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -113.18 166.04 11.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 0.788 . . . . 1.0 109.339 -166.634 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 61.6 mt-30 -101.0 -49.29 4.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 1.0 110.281 177.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.7 p -139.22 166.39 24.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 1.0 108.355 -173.088 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.16 -34.18 2.39 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.512 1.133 . . . . 1.0 110.974 173.046 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -136.55 166.33 23.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 0.773 . . . . 1.0 110.289 -174.18 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 130.19 146.94 6.08 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.437 1.085 . . . . 1.0 110.956 -178.407 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 17.8 mt -64.8 -27.18 68.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 0.793 . . . . 1.0 109.281 -178.12 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 17.3 t -107.39 18.57 21.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 1.0 108.241 -176.356 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 24.0 t -107.99 124.13 49.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 1.0 108.243 176.522 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -147.08 152.07 37.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 1.0 110.258 168.287 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 7.4 tt0 60.1 25.38 14.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 1.0 110.292 -173.163 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 10.1 m 63.89 23.59 13.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 1.0 108.286 -177.554 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 87.6 mttt -135.69 165.84 24.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 1.0 109.3 -174.252 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -79.14 129.34 34.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.15 . . . . 1.0 111.007 177.606 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 40.4 t -76.53 -173.28 2.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 1.0 109.932 -177.433 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 33.5 ptt85 -104.33 144.64 31.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.505 1.128 . . . . 1.0 110.282 -166.09 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -61.72 110.02 1.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 1.0 109.366 -176.581 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 140.62 -34.95 1.92 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.41 1.069 . . . . 1.0 111.042 -178.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.65 122.73 17.06 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.528 0.781 . . . . 1.0 109.242 -175.856 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -59.9 115.68 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 1.0 109.306 -179.736 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 11.0 p -103.14 -17.14 15.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 1.0 108.352 -175.069 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 14.3 ttm-85 -136.21 132.76 36.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 110.36 173.531 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.2 mp -81.09 133.7 53.8 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.12 . . . . 1.0 109.253 171.822 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 144.49 30.02 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.426 1.751 . . . . 1.0 110.954 174.161 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ptt85 -122.71 29.48 6.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 1.0 110.29 -163.859 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.37 -101.17 0.2 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.484 1.115 . . . . 1.0 111.036 178.792 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.6 p-10 -102.5 5.81 39.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 0.758 . . . . 1.0 109.379 -169.614 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 1.9 mpt? -87.34 154.43 54.2 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 1.0 111.016 -173.923 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 157.18 42.5 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.508 1.793 . . . . 1.0 110.984 165.173 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -71.18 129.16 38.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 1.0 109.277 172.92 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 55.3 t0 -82.07 132.94 35.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 1.0 109.331 172.755 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.5 mtt180 -113.37 152.45 29.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.103 . . . . 1.0 110.321 -174.025 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.6 m -51.74 141.33 17.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 1.0 108.315 177.413 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -81.26 -34.28 32.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 1.0 110.403 172.544 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 82.33 8.78 85.86 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.445 1.091 . . . . 1.0 111.025 -171.843 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 42.5 mt-30 -135.16 19.17 3.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 0.78 . . . . 1.0 110.231 179.702 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 89.0 p -162.73 136.73 6.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.493 1.121 . . . . 1.0 110.033 -175.02 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.09 -22.71 55.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 1.0 109.349 179.345 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -104.02 153.47 20.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 1.0 109.337 -176.641 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 3.5 t -78.48 129.14 75.48 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.569 1.168 . . . . 1.0 108.283 176.141 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -82.38 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.426 1.75 . . . . 1.0 111.06 -179.699 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 3.5 tmt_? -171.27 -52.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 1.0 110.329 -177.069 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 89.4 t80 -165.53 149.37 8.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 1.0 111.023 164.062 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 47.1 t60 . . . . . 0 C--O 1.25 1.13 0 CA-C-O 116.958 -1.496 . . . . 1.0 109.591 -179.542 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 mp0 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.261 -0.274 . . . . 1.0 110.261 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 76.6 m -116.21 126.51 53.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 1.0 108.259 -177.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 68.0 m-20 -74.39 -22.58 59.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 1.0 109.295 164.824 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 79.8 m -103.41 176.76 5.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 1.0 108.326 -179.633 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 13.4 m -88.46 -21.43 24.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 1.0 110.0 170.248 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.7 m -136.17 146.67 57.34 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.591 1.182 . . . . 1.0 110.003 -172.101 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -23.85 13.4 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.498 1.788 . . . . 1.0 110.965 168.656 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 21.8 mp0 -67.43 -22.03 65.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 1.0 110.299 175.919 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 -58.73 118.61 30.15 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 1.0 109.314 178.499 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -7.11 18.89 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.62 1.853 . . . . 1.0 111.06 -175.83 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 71.8 m -74.99 -19.61 60.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 1.0 108.29 172.65 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.1 m -114.59 149.83 35.97 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.568 1.167 . . . . 1.0 108.319 -178.096 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 20.6 t70 -68.07 142.51 55.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 1.0 109.251 161.137 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.13 -34.9 75.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 1.0 109.287 -169.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.28 -52.4 6.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 1.0 109.335 -168.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 21.1 p -87.09 -16.14 36.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 1.0 110.401 -174.918 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.9 t 72.0 21.85 3.94 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 1.0 108.275 168.212 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.6 ttmt -129.49 156.42 44.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 1.0 109.299 -168.182 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 67.2 mt -56.53 125.59 22.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.17 . . . . 1.0 109.302 -161.78 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.543 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.4 mtp180 -71.31 -60.49 2.67 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 1.0 110.307 178.503 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.678 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.4 Cg_endo -75.03 -170.34 0.77 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.472 1.775 . . . . 1.0 110.955 -171.366 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.22 65.36 3.34 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.479 1.112 . . . . 1.0 111.027 159.256 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.678 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -99.59 168.49 9.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 0.748 . . . . 1.0 109.368 -172.412 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 66.6 mt-30 -100.74 -46.82 5.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.112 . . . . 1.0 110.283 173.369 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 14.5 p -140.1 167.55 21.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 1.0 108.342 -173.615 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.29 -42.6 1.15 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.5 1.125 . . . . 1.0 110.996 173.907 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -129.68 166.53 19.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 0.754 . . . . 1.0 110.333 -173.276 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 124.22 151.86 8.24 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.499 1.124 . . . . 1.0 111.013 -175.013 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 27.6 mt -70.99 -28.57 64.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 0.758 . . . . 1.0 109.271 -174.703 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 27.7 m -100.11 9.17 43.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 1.0 108.274 -177.306 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 17.2 t -95.77 100.0 11.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 1.0 108.332 179.461 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.9 mp0 -119.8 132.8 55.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 1.0 110.246 179.256 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . 0.423 HE21 ' NZ ' ' A' ' 37' ' ' LYS . 8.6 tt0 58.41 35.0 24.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 1.0 110.345 -175.687 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.2 m 66.41 22.38 10.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 1.0 108.24 175.604 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.423 ' NZ ' HE21 ' A' ' 35' ' ' GLN . 36.0 mtmm -142.77 165.06 28.4 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 1.0 109.344 -173.56 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 -78.35 119.46 21.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 1.0 111.002 -178.84 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -63.04 162.28 11.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.455 1.097 . . . . 1.0 109.954 -179.442 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 19.9 ptp180 -64.96 158.15 26.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 1.0 110.287 -174.478 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.39 133.34 48.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 1.0 109.311 174.919 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 95.57 4.64 60.59 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.432 1.082 . . . . 1.0 111.0 172.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.7 114.41 17.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.762 . . . . 1.0 109.264 172.686 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -62.19 120.61 8.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.182 . . . . 1.0 109.304 -177.836 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 7.3 p -104.59 -18.18 14.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 1.0 108.327 -172.905 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 27.9 ttp-105 -143.87 145.46 32.32 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.451 1.095 . . . . 1.0 110.284 176.312 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.5 mp -89.12 135.09 31.96 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 1.0 109.255 178.604 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 139.42 24.24 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.512 1.796 . . . . 1.0 111.024 176.168 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ttt85 -90.58 91.83 8.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 1.0 110.257 165.264 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 72.63 -91.21 0.57 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.576 1.173 . . . . 1.0 111.035 170.194 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -99.83 2.39 43.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 0.752 . . . . 1.0 109.29 -149.319 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 11.8 ptp -111.8 158.54 36.34 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 1.0 110.952 179.506 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 152.89 40.94 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.611 1.848 . . . . 1.0 110.947 -177.331 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -66.17 138.75 57.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 1.0 109.247 173.88 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -88.72 135.23 33.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.159 . . . . 1.0 109.339 178.084 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -119.54 151.08 39.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 1.0 110.278 -168.405 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 99.6 m -69.97 145.81 51.58 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 1.0 108.339 163.435 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 66.5 p -98.51 -27.22 14.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 1.0 110.405 -174.593 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 87.01 -2.57 87.1 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.474 1.109 . . . . 1.0 110.985 -163.312 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -129.66 17.38 5.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 0.75 . . . . 1.0 110.304 -174.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 37.5 t -154.35 142.99 20.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.42 1.075 . . . . 1.0 110.06 -179.703 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -92.28 -19.06 22.56 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 1.0 109.266 177.467 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -108.67 143.5 37.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.162 . . . . 1.0 109.311 -178.835 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 39.0 t -63.62 104.25 0.49 Allowed Pre-proline 0 C--N 1.324 -0.536 0 O-C-N 124.496 1.122 . . . . 1.0 108.282 -176.672 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -80.09 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.509 1.794 . . . . 1.0 110.971 -167.549 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.02 -57.68 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.459 1.099 . . . . 1.0 110.329 -174.097 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 54.1 t80 -169.1 167.71 10.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 1.0 111.004 179.023 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.037 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.575 164.213 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.285 -0.265 . . . . 1.0 110.285 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 79.3 m -135.85 138.69 42.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 108.255 -175.043 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 72.6 m-20 -81.09 -25.18 37.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 1.0 109.266 165.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 60.3 m -107.12 174.81 5.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 1.0 108.267 -177.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 63.5 m -92.91 -12.52 30.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 1.0 110.055 177.279 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.6 m -144.42 145.93 30.87 Favored Pre-proline 0 C--N 1.326 -0.423 0 O-C-N 124.425 1.078 . . . . 1.0 109.961 -170.5 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -20.56 16.69 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.469 1.773 . . . . 1.0 110.994 168.59 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 4.3 mp0 -73.41 -17.25 61.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.409 1.068 . . . . 1.0 110.305 176.466 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 12.3 t-20 -60.45 123.71 74.97 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 1.0 109.326 176.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -9.79 20.93 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.552 1.817 . . . . 1.0 110.951 -170.526 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.6 m -80.37 -29.62 37.89 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 1.0 108.315 176.743 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.3 m -110.41 123.6 50.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 1.0 108.271 -173.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.0 t70 -59.58 145.76 43.23 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 1.0 109.327 167.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.64 -32.57 73.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 1.0 109.307 -172.321 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.84 -52.92 11.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 1.0 109.321 -171.812 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 47.4 p -86.61 -26.95 24.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 1.0 110.413 -172.673 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.7 t 69.51 23.06 6.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 1.0 108.325 -179.749 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.12 154.72 50.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 1.0 109.313 -167.308 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.429 ' HB3' ' HB3' ' A' ' 25' ' ' ALA . 23.7 mt -62.0 125.76 24.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 1.0 109.26 -166.198 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.552 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 7.3 mtm180 -70.23 -56.5 6.87 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 1.0 110.276 -171.585 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.675 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.6 Cg_endo -74.95 -173.86 1.72 Allowed 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.499 1.789 . . . . 1.0 111.047 176.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.64 62.69 1.93 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.516 1.135 . . . . 1.0 111.002 159.032 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.675 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -96.01 166.43 11.78 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.504 0.767 . . . . 1.0 109.231 -172.831 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 59.3 mt-30 -99.13 -53.25 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.566 1.166 . . . . 1.0 110.291 -176.498 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 12.0 p -136.15 168.56 19.16 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 1.0 108.264 -176.763 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -117.78 -14.97 6.48 Favored Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.476 1.11 . . . . 1.0 110.994 167.907 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 65.0 mm-40 -137.74 154.96 49.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 0.72 . . . . 1.0 110.363 -166.442 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 117.81 152.63 9.47 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.416 1.072 . . . . 1.0 110.971 -176.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -67.88 -31.1 70.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 0.755 . . . . 1.0 109.288 -173.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 43.9 t -99.7 10.18 41.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 1.0 108.296 -173.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 13.7 t -90.85 102.42 15.18 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.505 1.128 . . . . 1.0 108.281 179.306 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -129.39 137.24 50.81 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 1.0 110.327 -177.667 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 48.65 36.07 7.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 1.0 110.279 -166.706 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.7 m 65.77 22.58 11.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 1.0 108.246 173.18 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 53.0 mtmt -135.37 162.74 31.76 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.599 1.187 . . . . 1.0 109.289 -175.359 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -80.81 95.74 6.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 1.0 111.026 -179.085 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 t -59.58 158.67 9.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 1.0 109.986 -167.049 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 10.4 ptp180 -76.34 153.11 36.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 1.0 110.355 -162.906 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -63.79 124.14 20.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 1.0 109.284 -173.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 114.42 -22.3 13.66 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.535 1.147 . . . . 1.0 111.001 175.642 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 18.2 ttmm -76.4 133.94 39.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 0.738 . . . . 1.0 109.351 -177.253 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -66.76 124.81 22.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 1.0 109.308 -165.81 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.1 p -89.41 -37.79 14.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 1.0 108.326 178.244 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.3 ttm105 -140.17 141.37 36.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.118 . . . . 1.0 110.282 -168.713 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.0 mm -85.61 134.06 40.68 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 1.0 109.317 -179.504 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 166.27 29.56 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.539 1.81 . . . . 1.0 111.006 175.655 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 51.1 ptt85 -137.05 164.44 28.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.435 1.084 . . . . 1.0 110.337 164.467 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 71.98 -102.09 1.11 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.502 1.126 . . . . 1.0 111.007 -179.413 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.6 t70 -139.94 27.27 2.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 1.0 109.305 171.104 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 60.3 mtt -67.66 155.77 90.56 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 1.0 110.971 179.802 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 147.22 33.48 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.54 1.811 . . . . 1.0 110.957 169.521 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 12.9 p-10 -70.08 135.06 48.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 1.0 109.264 173.177 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 -89.66 139.59 30.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 1.0 109.307 176.494 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -124.79 156.18 38.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.426 1.079 . . . . 1.0 110.29 -160.833 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.2 m -71.59 162.21 29.8 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 1.0 108.257 -178.706 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 2.4 m -105.89 -14.47 15.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 1.0 110.397 -170.704 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 52.54 51.57 42.68 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.472 1.107 . . . . 1.0 111.022 -167.156 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 33.9 tt0 -166.33 -45.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 0.797 . . . . 1.0 110.273 -163.33 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.3 t -126.83 158.02 37.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 1.0 110.016 -170.662 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -78.17 -21.22 50.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 1.0 109.305 170.428 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -105.1 150.98 24.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 1.0 109.321 -176.284 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.9 t -90.07 130.53 42.01 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 1.0 108.334 179.453 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 -68.93 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.421 1.748 . . . . 1.0 110.972 171.762 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 5.2 ttt85 -168.66 -57.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 1.0 110.275 -170.861 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 40.8 t80 -162.3 163.5 28.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 1.0 110.988 -169.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 31.5 t-80 . . . . . 0 C--O 1.25 1.13 0 CA-C-O 116.957 -1.497 . . . . 1.0 109.591 175.413 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.3 tt0 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.339 -0.245 . . . . 1.0 110.339 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.4 m -131.46 133.75 45.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 1.0 108.287 167.301 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 84.5 m-20 -83.41 -17.42 42.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 1.0 109.269 170.76 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 82.1 m -111.82 167.79 10.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 1.0 108.313 177.258 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 7.0 m -87.73 -26.33 22.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 1.0 110.057 171.443 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.6 m -123.22 149.42 57.5 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 1.0 110.033 -174.616 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -26.83 10.53 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.537 1.809 . . . . 1.0 110.95 172.783 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 49.2 mt-10 -78.37 -12.95 60.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 1.0 110.266 -178.256 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . 0.412 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 31.8 t-20 -56.8 117.67 18.73 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 1.0 109.332 175.042 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . 0.412 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -75.06 -8.49 20.06 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.49 1.784 . . . . 1.0 111.016 -171.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 40.7 m -70.02 -29.66 66.77 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.105 . . . . 1.0 108.32 171.824 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 65.9 m -109.23 156.0 20.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 1.0 108.325 -177.362 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -82.41 145.45 29.87 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.529 1.143 . . . . 1.0 109.32 157.781 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.18 -33.52 73.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 1.0 109.279 -174.731 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.8 -46.03 63.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 1.0 109.26 -172.558 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 81.6 p -89.4 -24.45 21.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 1.0 110.375 -174.63 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.2 t 70.21 24.88 4.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 1.0 108.292 -177.645 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.12 153.85 45.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 1.0 109.275 -160.649 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.9 mt -61.83 125.17 22.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 109.278 -170.148 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.469 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 5.0 mtp85 -75.44 -60.29 1.13 Allowed Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.583 1.177 . . . . 1.0 110.281 165.928 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.487 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.0 Cg_endo -75.09 -172.17 1.19 Allowed 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.565 1.824 . . . . 1.0 110.956 -153.83 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -75.78 65.66 2.51 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.478 1.111 . . . . 1.0 111.028 162.48 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.487 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -115.8 167.56 10.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 1.0 109.313 -171.682 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 -101.56 -52.33 3.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 1.0 110.289 175.434 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 8.2 p -135.22 175.09 9.9 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.513 1.133 . . . . 1.0 108.272 -172.115 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -116.26 -48.06 0.49 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.513 1.133 . . . . 1.0 110.954 177.852 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -129.96 167.52 18.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 0.762 . . . . 1.0 110.293 -175.388 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 125.45 146.53 6.76 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.49 1.119 . . . . 1.0 111.055 -174.646 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 33.5 mt -59.98 -34.97 74.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 0.763 . . . . 1.0 109.318 -176.628 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.1 t -97.01 -0.36 47.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 1.0 108.29 -171.853 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.8 t -88.3 97.67 11.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 1.157 . . . . 1.0 108.273 178.41 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.6 mp0 -111.55 132.15 54.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 1.0 110.248 176.245 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 58.82 35.84 24.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 1.0 110.252 -179.755 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.2 m 66.07 20.07 11.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 1.0 108.281 176.93 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 64.9 mttm -136.76 163.09 31.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 1.0 109.341 -174.322 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -80.3 116.41 20.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.567 1.167 . . . . 1.0 110.997 179.054 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -65.75 161.91 19.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 1.0 109.992 -178.401 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 68.5 ttt-85 -73.86 141.38 46.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 1.0 110.271 -164.843 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.61 125.97 16.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 1.0 109.281 176.06 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 99.88 -13.59 60.6 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.43 1.081 . . . . 1.0 111.074 173.559 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 29.5 ttmt -73.99 145.97 44.2 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.474 0.749 . . . . 1.0 109.282 -179.422 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 16.3 mm -71.9 121.32 21.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 1.0 109.34 -174.613 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 28.3 p -95.34 -33.76 12.4 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 1.0 108.329 178.512 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . 0.506 HH22 HH21 ' A' ' 66' ' ' ARG . 19.8 ttp180 -138.31 150.14 46.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.142 . . . . 1.0 110.304 -169.129 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.6 mm -92.49 132.94 30.56 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 1.0 109.316 174.446 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 136.44 20.54 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.402 1.738 . . . . 1.0 110.986 172.114 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 76.2 ttt-85 -81.76 91.36 6.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 1.0 110.318 169.35 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.34 -89.39 0.34 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.57 1.169 . . . . 1.0 111.038 176.199 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 18.2 p-10 -99.6 1.72 43.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 0.763 . . . . 1.0 109.361 -155.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 21.1 mtm -85.76 160.52 52.83 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.526 1.141 . . . . 1.0 111.0 -178.023 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 145.01 30.93 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.475 1.776 . . . . 1.0 110.99 170.063 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 6.9 p-10 -70.74 121.93 18.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 1.0 109.304 172.835 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 55.2 t0 -80.74 140.99 35.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 1.0 109.354 -176.121 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 96.6 mtt180 -127.55 147.97 50.34 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 1.0 110.305 -165.401 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 14.3 m -65.66 140.28 58.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 1.0 108.313 176.519 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -77.22 -30.89 54.86 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 1.0 110.387 167.438 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 84.07 7.28 85.56 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.546 1.154 . . . . 1.0 111.006 -171.569 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.7 mm-40 -133.0 18.42 4.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 0.738 . . . . 1.0 110.306 176.785 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.6 m -143.87 137.97 28.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 110.032 -174.563 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -81.16 -40.08 24.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 1.0 109.335 179.891 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -98.18 159.79 14.71 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.478 1.111 . . . . 1.0 109.26 167.113 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -83.48 144.08 45.54 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.51 1.131 . . . . 1.0 108.31 -177.551 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -82.03 0.0 OUTLIER 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.548 1.815 . . . . 1.0 110.969 172.69 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . 0.506 HH21 HH22 ' A' ' 46' ' ' ARG . 2.6 tpm_? -162.51 -59.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 1.0 110.264 -168.441 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . 0.407 ' CD2' ' O ' ' A' ' 67' ' ' TYR . 74.8 t80 -158.03 10.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 1.0 110.989 168.251 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 69.1 t60 . . . . . 0 C--O 1.249 1.072 0 CA-C-O 116.992 -1.48 . . . . 1.0 109.537 -153.3 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.326 -0.25 . . . . 1.0 110.326 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 78.6 m -128.97 136.1 49.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 1.0 108.264 178.843 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 75.3 m-20 -80.6 -17.88 49.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 109.301 174.071 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -114.73 168.4 9.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.137 . . . . 1.0 108.27 174.092 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 20.8 m -94.31 -24.52 17.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 1.0 109.988 173.336 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 m -110.9 143.69 28.8 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 1.0 110.002 -175.821 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -22.76 14.63 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.427 1.751 . . . . 1.0 111.028 172.886 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 46.5 mt-10 -83.75 -7.44 59.47 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.0 110.264 -176.856 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . 0.413 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 23.7 t-20 -63.24 122.71 77.23 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 1.0 109.341 -178.388 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.5 Cg_endo -74.87 -14.44 21.47 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.479 1.778 . . . . 1.0 111.066 -172.047 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 38.0 m -69.14 -32.26 71.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.545 1.153 . . . . 1.0 108.317 174.592 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 33.3 m -105.23 143.15 33.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 1.0 108.3 -172.758 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 47.4 t0 -64.27 133.21 52.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 1.0 109.314 158.514 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.38 -33.73 76.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 1.0 109.303 -175.832 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.7 -59.74 2.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 1.0 109.282 -174.031 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 14.4 p -86.84 -12.58 47.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 1.0 110.424 -171.406 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.4 t 73.44 20.76 3.1 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.512 1.133 . . . . 1.0 108.357 167.652 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -134.95 159.76 40.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.566 1.166 . . . . 1.0 109.334 -167.429 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.2 mt -62.46 127.38 31.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 1.0 109.284 -172.545 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.452 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -75.89 -62.0 0.8 Allowed Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 1.0 110.31 164.15 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.452 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.92 -171.79 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.438 1.757 . . . . 1.0 111.068 -151.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.67 64.55 0.85 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.486 1.116 . . . . 1.0 110.95 164.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -123.15 155.99 35.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 0.789 . . . . 1.0 109.338 -169.136 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.9 mm100 -105.57 -33.47 8.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.588 1.18 . . . . 1.0 110.316 -177.809 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 14.1 p -146.9 173.53 12.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 1.0 108.294 -176.686 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -114.84 -50.46 0.48 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.094 . . . . 1.0 110.955 173.21 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 36.3 mt-10 -132.28 166.13 22.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 0.771 . . . . 1.0 110.285 -171.65 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 125.5 148.77 7.32 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.461 1.101 . . . . 1.0 110.976 -171.707 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -56.36 -40.43 74.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 0.761 . . . . 1.0 109.308 -176.142 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 47.9 m -100.29 16.22 25.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 1.0 108.295 -170.341 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 27.4 t -102.59 113.92 27.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 1.0 108.32 174.609 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -133.94 141.93 47.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.094 . . . . 1.0 110.274 175.089 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 37.0 mt-30 55.73 33.6 21.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 1.0 110.271 -174.229 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.6 m 64.41 21.44 12.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.583 1.177 . . . . 1.0 108.359 176.13 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 51.5 mtpt -138.12 165.25 27.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.093 . . . . 1.0 109.318 -176.193 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.3 m-85 -75.6 137.38 40.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 1.0 110.937 -179.367 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 t -71.68 162.98 28.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 1.0 110.015 -179.14 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 38.6 ptt180 -77.68 159.82 28.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 1.0 110.257 177.912 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.73 131.81 46.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 1.0 109.274 -178.594 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 99.85 -8.97 59.91 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.479 1.112 . . . . 1.0 111.033 166.569 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 25.4 ttpt -68.66 143.05 54.9 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.475 0.75 . . . . 1.0 109.288 177.861 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 17.5 mm -73.98 122.93 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.408 1.068 . . . . 1.0 109.284 -175.839 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 14.7 p -91.77 -37.39 13.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 108.246 179.539 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.1 ttm105 -145.49 141.07 27.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.394 1.059 . . . . 1.0 110.279 -169.728 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 23.7 mm -83.76 135.66 42.74 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 1.0 109.273 -178.169 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 138.26 22.89 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.479 1.779 . . . . 1.0 111.027 174.144 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 78.0 ttt180 -76.89 94.23 3.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 1.0 110.342 168.31 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.29 -89.02 0.33 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.454 1.096 . . . . 1.0 111.013 171.803 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 31.1 t70 -104.04 3.26 33.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.474 0.75 . . . . 1.0 109.294 -161.281 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 61.5 mtt -78.78 159.29 74.21 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 1.0 111.04 179.813 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 143.49 28.97 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.579 1.831 . . . . 1.0 110.99 169.164 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 13.5 p-10 -72.87 128.66 36.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.414 1.071 . . . . 1.0 109.265 174.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -88.34 142.56 27.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 1.0 109.322 -178.618 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 94.1 mtt180 -128.76 159.49 35.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.162 . . . . 1.0 110.258 -161.792 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 86.0 m -82.68 146.36 29.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 1.0 108.296 171.336 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 1.8 p -81.62 -25.59 35.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 1.0 110.368 177.713 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.4 19.55 79.69 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.549 1.156 . . . . 1.0 111.007 -160.121 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 2.9 tp-100 -142.42 26.66 1.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 0.752 . . . . 1.0 110.336 -178.792 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 47.3 t -163.17 157.91 21.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.582 1.176 . . . . 1.0 109.999 178.679 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -94.29 -15.71 24.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 1.0 109.31 170.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -118.59 140.34 50.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 1.0 109.227 -177.875 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.2 t -70.53 125.53 92.02 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 1.0 108.351 -176.113 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.91 -69.28 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.488 1.783 . . . . 1.0 111.009 173.384 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.1 ttm180 -170.64 -55.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.533 1.145 . . . . 1.0 110.271 -174.79 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -158.46 166.49 32.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.109 . . . . 1.0 111.021 -175.634 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 86.4 t60 . . . . . 0 C--O 1.251 1.136 0 CA-C-O 117.003 -1.475 . . . . 1.0 109.528 176.479 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 74.8 tt0 . . . . . 0 N--CA 1.454 -0.246 0 N-CA-C 110.283 -0.266 . . . . 1.0 110.283 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 80.3 m -141.24 136.17 31.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.378 1.049 . . . . 1.0 108.342 171.223 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 72.5 m-20 -85.84 -16.81 37.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 1.0 109.315 173.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.9 m -118.38 165.8 13.43 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.615 1.197 . . . . 1.0 108.27 176.395 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.2 m -91.7 -29.62 16.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.572 1.17 . . . . 1.0 109.982 171.665 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.2 m -111.53 145.55 32.84 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 1.0 109.986 -173.219 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -24.68 12.57 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.455 1.766 . . . . 1.0 111.016 170.803 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 49.7 mt-10 -78.09 -12.84 60.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.098 . . . . 1.0 110.3 -178.382 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 31.4 t-20 -59.29 118.57 31.53 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 1.0 109.346 175.359 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -14.19 21.27 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.578 1.83 . . . . 1.0 110.98 -170.239 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.8 m -73.54 -26.64 60.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 1.0 108.257 177.268 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 55.7 m -107.56 153.15 23.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.409 1.068 . . . . 1.0 108.243 -178.466 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.9 t70 -91.02 144.83 25.25 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.551 1.157 . . . . 1.0 109.261 160.497 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.8 -33.65 74.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 1.0 109.357 -171.86 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.32 -40.47 70.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 1.0 109.337 -170.929 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.4 p -94.72 -23.88 17.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 1.0 110.425 -176.017 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.7 t 71.61 17.84 5.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.153 . . . . 1.0 108.298 177.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.2 ttmt -137.6 162.04 34.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 1.0 109.3 -167.025 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 16.8 mt -60.36 135.21 57.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 1.0 109.306 -170.625 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.454 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 11.6 mtm180 -84.27 -60.33 0.32 Allowed Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 1.0 110.341 171.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.501 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.1 Cg_endo -75.03 -172.0 1.14 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.58 1.831 . . . . 1.0 111.013 -160.828 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.57 62.8 1.15 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.497 1.123 . . . . 1.0 110.935 166.805 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.501 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -116.09 159.71 21.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 1.0 109.315 -166.059 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.2 mm100 -110.47 -37.57 5.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 1.0 110.306 -177.633 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.9 p -137.91 165.18 27.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 1.0 108.331 -178.916 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.76 -21.29 6.84 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.507 1.129 . . . . 1.0 110.986 176.617 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 89.7 mt-10 -145.79 155.1 42.71 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.498 0.763 . . . . 1.0 110.271 -164.382 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 123.63 149.76 7.84 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.456 1.098 . . . . 1.0 110.998 -176.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -66.56 -32.96 74.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 0.725 . . . . 1.0 109.264 -178.392 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.7 t -98.06 8.77 44.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 1.0 108.263 -175.219 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.1 t -93.56 85.76 5.0 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.465 1.103 . . . . 1.0 108.286 177.863 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 38.2 mt-10 -115.09 128.81 56.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 1.0 110.321 -172.527 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 12.0 tt0 61.93 31.17 18.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 1.0 110.349 -164.552 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.7 m 65.44 25.64 11.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.09 . . . . 1.0 108.331 174.241 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 46.3 mtpt -141.88 162.7 34.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 1.0 109.334 -172.82 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.7 m-85 -79.93 99.1 7.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 1.0 111.005 -176.516 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -71.6 161.72 30.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.11 . . . . 1.0 110.027 -170.461 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 18.2 ptt-85 -95.19 159.0 15.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 1.0 110.323 -156.425 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.03 116.87 5.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 1.0 109.311 -170.714 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.27 -14.84 23.1 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 1.0 110.952 173.12 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 28.5 ttmt -79.35 137.63 37.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 0.768 . . . . 1.0 109.295 173.809 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -72.53 126.87 33.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 1.0 109.248 -166.912 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.2 p -89.03 -37.08 15.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 1.0 108.337 179.34 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 30.8 ttp-105 -144.17 143.28 31.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 1.0 110.344 -172.36 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.444 HG23 ' HD2' ' A' ' 48' ' ' PRO . 3.2 mp -91.52 136.71 26.42 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.087 . . . . 1.0 109.257 -175.065 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . 0.444 ' HD2' HG23 ' A' ' 47' ' ' ILE . 18.6 Cg_endo -74.92 176.98 9.17 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.487 1.783 . . . . 1.0 111.034 178.241 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 25.6 ptt-85 -130.2 29.05 4.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 1.0 110.285 -167.644 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.77 -122.2 1.11 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.155 . . . . 1.0 111.074 179.432 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 34.3 p-10 -93.56 4.68 53.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 1.0 109.288 -179.535 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 53.4 mmm -68.65 154.8 94.17 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 1.0 111.005 177.815 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 143.91 29.86 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.459 1.768 . . . . 1.0 111.006 -179.831 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -71.07 139.32 50.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 1.0 109.326 176.134 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -87.75 142.13 28.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 1.0 109.334 177.896 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.9 mtt180 -125.9 157.16 38.39 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.564 1.165 . . . . 1.0 110.312 -161.338 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.3 m -78.16 171.67 14.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 1.0 108.346 -177.815 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 4.1 m -106.13 -19.65 13.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.16 . . . . 1.0 110.385 -165.358 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 59.33 51.66 57.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.502 1.126 . . . . 1.0 110.996 -162.732 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -169.25 -49.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.498 0.763 . . . . 1.0 110.28 -164.699 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 16.4 m -126.29 163.24 23.65 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 1.0 110.042 -151.847 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -97.37 -32.63 11.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.127 . . . . 1.0 109.335 173.819 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 10.3 p-10 -86.24 144.59 27.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 1.0 109.251 171.436 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 8.3 t -86.3 134.33 38.66 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.418 1.074 . . . . 1.0 108.292 178.325 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.88 -76.58 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.442 1.759 . . . . 1.0 111.087 166.652 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 1.1 tmt_? -165.16 -60.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 1.0 110.312 175.242 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -147.32 161.39 41.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 1.0 110.954 -170.176 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.25 1.099 0 CA-C-O 117.033 -1.461 . . . . 1.0 109.623 175.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.4 mm-40 . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.33 -0.248 . . . . 1.0 110.33 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 85.6 m -85.21 132.35 34.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.095 . . . . 1.0 108.261 -171.688 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.2 m-20 -81.93 -10.49 59.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.452 1.095 . . . . 1.0 109.274 179.048 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.4 m -127.13 164.3 21.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 1.0 108.277 171.524 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.4 m -87.0 -33.51 19.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 1.0 109.945 169.354 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 75.0 m -108.39 144.1 28.8 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 1.0 110.007 -170.591 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -23.83 13.33 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.531 1.806 . . . . 1.0 110.975 171.524 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -75.74 -17.77 59.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 1.0 110.239 -179.448 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . 0.4 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 34.3 t-20 -60.22 115.46 13.37 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 1.0 109.256 176.787 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . 0.4 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -75.05 -5.35 16.66 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.589 1.836 . . . . 1.0 110.981 -170.804 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . 0.421 ' O ' ' HA ' ' A' ' 21' ' ' LEU . 34.3 m -73.7 -31.23 63.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 1.0 108.326 172.634 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 93.3 m -115.05 145.36 42.38 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 1.0 108.332 -174.838 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -83.81 152.51 24.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.439 1.087 . . . . 1.0 109.313 164.834 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.03 -34.98 73.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 1.0 109.326 -178.181 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.86 -39.08 69.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.434 1.084 . . . . 1.0 109.241 -172.162 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 77.7 p -87.42 -30.41 20.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 1.0 110.433 -178.156 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.1 t 69.68 16.66 7.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 1.0 108.263 -172.379 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 31.6 mtmt -148.37 164.7 33.31 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.553 1.158 . . . . 1.0 109.312 -162.401 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.421 ' HA ' ' O ' ' A' ' 13' ' ' CYS . 12.8 mt -62.11 132.12 51.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 1.0 109.312 -163.55 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.439 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -77.99 -66.95 0.28 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 1.0 110.315 162.118 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.506 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.4 Cg_endo -74.95 -168.83 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.457 1.767 . . . . 1.0 111.025 -146.504 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.18 64.16 0.75 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.464 1.103 . . . . 1.0 111.026 163.333 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.506 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -122.18 161.29 23.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 0.777 . . . . 1.0 109.302 -168.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 15.8 mm100 -111.54 -39.25 4.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.47 1.106 . . . . 1.0 110.308 -179.377 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 19.8 p -135.08 163.26 30.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 1.0 108.257 -177.323 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.13 -40.45 2.1 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.453 1.095 . . . . 1.0 111.027 177.221 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 84.0 mt-10 -138.67 158.71 43.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 0.762 . . . . 1.0 110.351 -173.888 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 147.28 170.23 15.36 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.551 1.157 . . . . 1.0 110.983 176.111 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -76.53 -32.09 58.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 0.742 . . . . 1.0 109.279 179.369 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 51.4 t -104.24 5.86 35.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 1.0 108.332 -174.795 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 37.8 t -91.9 91.03 7.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.552 1.157 . . . . 1.0 108.347 -174.076 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 20.7 mt-10 -115.41 138.0 51.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 1.0 110.361 -179.509 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 55.97 32.23 19.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.0 110.287 -170.826 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 24.8 m 64.19 27.41 13.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 1.0 108.261 176.117 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 53.8 mtmt -141.04 153.52 45.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.411 1.069 . . . . 1.0 109.253 -176.434 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . 0.409 ' CE1' ' HB2' ' A' ' 62' ' ' ALA . 95.0 m-85 -67.37 105.62 1.84 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 1.0 111.011 173.513 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.1 t -69.92 164.6 23.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 109.954 -171.134 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 25.0 mmt85 -76.41 138.69 40.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.354 -162.48 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.07 119.37 8.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 1.0 109.279 -172.005 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 125.24 -31.32 4.28 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.52 1.138 . . . . 1.0 110.982 -175.29 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.53 132.14 45.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.443 0.731 . . . . 1.0 109.241 179.592 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -63.33 123.15 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.398 1.061 . . . . 1.0 109.303 -173.005 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 6.9 p -92.92 -35.15 13.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 108.273 177.781 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 18.1 ttm180 -138.32 141.57 39.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.623 1.202 . . . . 1.0 110.294 -164.734 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 21.5 mm -88.7 133.53 35.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 1.0 109.258 177.757 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.91 -178.49 4.18 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.483 1.781 . . . . 1.0 110.961 175.315 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 50.4 ptt85 -141.91 162.43 35.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 1.0 110.336 164.663 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 71.44 -102.56 1.12 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.522 1.139 . . . . 1.0 110.988 -179.059 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 21.6 t70 -140.44 26.18 2.17 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 0.781 . . . . 1.0 109.247 170.826 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 25.9 mmt -70.95 157.24 90.76 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 1.0 111.039 -179.319 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 145.85 32.2 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.474 1.776 . . . . 1.0 111.006 177.621 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.3 p-10 -69.98 144.92 52.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 1.0 109.314 175.711 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 48.6 t0 -88.08 145.05 26.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 1.0 109.339 172.073 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.6 mtt180 -126.83 150.4 49.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.122 . . . . 1.0 110.33 -167.793 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -59.68 157.66 11.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 108.366 -172.848 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 21.7 m -103.06 -14.19 16.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 110.37 -175.862 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 64.02 37.47 94.64 Favored Glycine 0 CA--C 1.531 1.082 0 O-C-N 124.589 1.18 . . . . 1.0 110.983 -178.821 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 6.3 tm0? -166.79 -49.51 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 1.0 110.341 -170.054 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 6.7 t -118.57 149.9 40.56 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.543 1.152 . . . . 1.0 110.004 -167.117 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.409 ' HB2' ' CE1' ' A' ' 38' ' ' PHE . . . -93.37 -35.55 12.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.497 1.123 . . . . 1.0 109.26 -163.748 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 14.7 p-10 -69.0 148.91 49.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 1.0 109.336 155.169 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.19 141.91 24.22 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 1.0 108.242 168.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -79.03 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.218 0 O-C-N 124.519 1.8 . . . . 1.0 110.942 174.012 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 22.0 tpp85 -163.12 -50.93 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.571 1.169 . . . . 1.0 110.262 -164.514 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 28.7 t80 -161.27 163.37 30.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.177 . . . . 1.0 110.96 171.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.056 0 CA-C-O 117.046 -1.454 . . . . 1.0 109.579 171.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.32 -0.252 . . . . 1.0 110.32 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 72.0 m -126.17 142.63 51.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.396 1.06 . . . . 1.0 108.343 170.161 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.1 m-20 -83.17 -18.08 40.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 1.0 109.247 176.492 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 38.0 m -124.11 152.55 42.61 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.47 1.106 . . . . 1.0 108.29 174.682 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 6.2 m -91.0 -19.98 22.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 1.0 109.972 175.851 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 72.0 m -110.63 143.48 28.27 Favored Pre-proline 0 C--N 1.326 -0.425 0 O-C-N 124.556 1.16 . . . . 1.0 109.986 -179.513 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -24.06 13.15 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.455 1.766 . . . . 1.0 111.038 170.773 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -71.41 -22.5 61.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 1.0 110.347 -179.708 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . 0.41 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 33.3 t-20 -58.51 116.39 14.95 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 1.0 109.272 -177.462 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . 0.41 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.3 Cg_endo -75.04 -11.97 21.41 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.469 1.773 . . . . 1.0 111.04 -170.705 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.9 m -70.05 -27.67 64.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 1.0 108.275 176.631 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.4 m -110.72 151.62 27.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 1.0 108.31 -174.593 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.7 t70 -65.6 139.77 58.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 1.0 109.315 160.593 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -65.91 -34.14 77.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 1.0 109.268 -168.456 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -84.83 -52.49 5.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 1.0 109.285 -170.824 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . 0.5 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 5.0 p -92.07 -2.68 56.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 1.0 110.371 -170.8 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.5 ' SG ' ' O ' ' A' ' 18' ' ' THR . 31.7 p 54.17 32.48 16.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 1.0 108.288 165.562 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.21 154.5 48.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 1.0 109.276 -177.842 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 20.0 mt -59.97 133.63 56.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 1.0 109.32 -169.848 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.458 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 9.0 mtm180 -83.88 -60.04 0.34 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 1.0 110.247 171.18 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.522 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.1 Cg_endo -75.02 -172.37 1.24 Allowed 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.544 1.812 . . . . 1.0 110.999 -161.394 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.94 63.89 1.59 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.489 1.118 . . . . 1.0 110.996 163.914 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.522 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -110.52 163.18 13.96 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 0.764 . . . . 1.0 109.253 -170.125 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.4 mt-30 -101.92 -47.24 4.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 1.0 110.257 175.392 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.7 p -138.12 164.94 27.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 1.0 108.293 -172.596 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -108.21 -31.71 3.46 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.539 1.149 . . . . 1.0 111.036 176.266 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -142.04 161.67 37.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 1.0 110.307 -172.176 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 129.15 150.76 7.19 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.435 1.084 . . . . 1.0 111.011 -176.455 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 95.1 mt -63.8 -35.83 81.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 0.794 . . . . 1.0 109.303 -177.069 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . 0.538 ' SG ' ' SG ' ' A' ' 45' ' ' CYS . 66.2 m -94.42 3.08 55.63 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 1.0 108.329 -173.012 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 23.7 t -91.38 95.53 10.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 1.0 108.314 -175.631 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.4 mt-10 -112.69 134.07 54.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 110.265 179.692 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 36.0 mt-30 55.77 36.01 26.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 1.0 110.304 -175.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 11.4 m 66.12 19.55 11.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 1.0 108.345 175.47 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 52.6 mtmt -137.44 167.1 22.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 1.0 109.314 -177.103 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -78.0 131.54 37.42 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.571 1.169 . . . . 1.0 110.994 179.276 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 18.2 p -60.38 167.55 2.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 1.0 109.985 -177.559 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 7.2 ppt_? -71.51 161.18 31.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 1.0 110.237 167.595 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -80.99 124.45 29.16 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.497 1.123 . . . . 1.0 109.308 -172.379 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 106.87 -2.77 35.84 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.454 1.096 . . . . 1.0 111.01 176.118 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 9.2 tppt? -65.33 121.19 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 0.733 . . . . 1.0 109.322 173.498 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -62.05 123.52 14.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.607 1.192 . . . . 1.0 109.303 177.598 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . 0.993 ' SG ' ' SG ' ' A' ' 57' ' ' CYS . 7.0 m -85.02 -44.28 13.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 1.0 108.28 172.819 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 36.3 ttm105 -139.87 136.16 33.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 1.0 110.305 -157.799 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 20.3 mm -82.8 133.73 48.42 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 1.0 109.249 -177.055 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 174.54 12.61 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.454 1.765 . . . . 1.0 110.998 175.335 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 50.6 ptt85 -138.73 162.18 35.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 1.0 110.374 163.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.86 -103.02 1.13 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.487 1.117 . . . . 1.0 111.025 -178.768 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -139.27 27.24 2.34 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.534 0.785 . . . . 1.0 109.33 171.335 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 64.5 mmm -70.35 157.12 90.72 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 1.0 110.992 179.619 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 144.17 30.21 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.498 1.789 . . . . 1.0 111.007 177.592 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 8.6 p-10 -71.4 135.2 47.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 1.0 109.344 174.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -83.54 131.74 34.97 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.525 1.141 . . . . 1.0 109.257 -179.519 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -126.06 146.04 50.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.098 . . . . 1.0 110.334 -166.805 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . 0.993 ' SG ' ' SG ' ' A' ' 45' ' ' CYS . 80.7 m -75.01 144.66 42.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 108.27 174.879 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 7.3 p -86.29 -25.12 25.65 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.495 1.122 . . . . 1.0 110.387 173.009 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 80.1 6.3 89.23 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.556 1.16 . . . . 1.0 110.98 -167.441 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 51.4 mt-30 -113.6 4.66 16.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 0.779 . . . . 1.0 110.32 -179.303 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 59.3 p -154.5 132.06 11.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 1.0 109.989 -170.794 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -75.53 -24.2 56.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 1.0 109.333 -176.674 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 50.1 t0 -96.97 161.45 13.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 1.0 109.281 165.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -87.97 133.24 37.76 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 1.0 108.3 178.891 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -73.58 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.586 1.835 . . . . 1.0 111.006 176.488 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.8 ttm180 -169.41 -53.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 1.0 110.306 -165.858 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 41.9 t80 -165.2 166.66 18.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 1.0 110.951 -178.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 86.2 t60 . . . . . 0 C--O 1.249 1.035 0 CA-C-O 116.966 -1.492 . . . . 1.0 109.597 176.031 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.292 -0.262 . . . . 1.0 110.292 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 72.0 m -139.05 138.13 36.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.0 108.311 178.415 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 88.4 m-20 -76.7 -21.99 54.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 1.0 109.246 177.828 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -121.84 157.73 30.46 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.533 1.146 . . . . 1.0 108.293 176.401 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 2.5 m -87.72 -29.28 21.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 1.0 110.04 175.873 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.8 m -109.36 145.15 31.26 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.53 1.144 . . . . 1.0 110.023 -173.275 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.94 -22.45 14.94 Favored 'Trans proline' 0 C--N 1.359 1.099 0 O-C-N 124.451 1.764 . . . . 1.0 111.017 171.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 29.1 mm-40 -80.48 -11.81 59.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 1.0 110.373 -177.877 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 26.6 t-20 -62.07 116.79 24.03 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 1.0 109.314 177.56 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -13.26 21.63 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.473 1.775 . . . . 1.0 110.997 -168.446 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.2 m -74.27 -25.24 59.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 1.0 108.341 177.869 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 21.0 m -109.36 149.34 29.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 1.0 108.302 -174.124 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 17.5 t70 -65.38 139.64 58.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 1.0 109.333 161.5 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.99 -35.46 80.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 1.0 109.329 -169.215 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.89 -42.93 15.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 1.0 109.336 -169.187 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' THR . . . . . 0.491 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 2.6 p -103.9 -1.65 27.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.084 . . . . 1.0 110.436 -170.411 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' CYS . . . . . 0.491 ' SG ' ' O ' ' A' ' 18' ' ' THR . 30.4 p 53.89 32.68 15.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 1.0 108.27 164.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.41 153.15 51.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 1.0 109.269 -177.448 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.4 mt -62.4 132.61 53.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 1.0 109.372 -168.572 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . 0.482 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 11.7 mtm180 -81.77 -58.1 0.49 Allowed Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 1.0 110.332 173.298 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' PRO . . . . . 0.499 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.4 Cg_endo -74.94 -175.07 2.17 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.451 1.764 . . . . 1.0 110.986 -163.117 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.95 62.92 1.64 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.491 1.119 . . . . 1.0 110.991 167.023 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.499 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -113.75 163.68 14.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 0.753 . . . . 1.0 109.322 -165.143 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.1 mt-30 -103.78 -46.35 4.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 1.0 110.261 177.238 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.9 p -139.93 164.55 29.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.416 1.073 . . . . 1.0 108.302 -171.908 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.78 -15.78 8.44 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.117 . . . . 1.0 111.026 174.08 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 91.7 mt-10 -147.61 155.21 41.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 0.725 . . . . 1.0 110.329 -166.27 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 123.74 150.99 8.1 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.598 1.187 . . . . 1.0 111.056 -179.158 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -67.51 -29.44 68.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 0.767 . . . . 1.0 109.352 -174.01 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.7 t -101.12 8.47 42.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 1.0 108.273 -175.01 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.3 t -94.4 107.32 19.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 1.0 108.246 179.676 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 38.0 mt-10 -129.46 137.67 50.99 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.577 1.173 . . . . 1.0 110.315 -179.4 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 56.04 33.54 22.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 1.0 110.295 -171.632 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 17.2 m 64.6 23.9 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 1.0 108.244 175.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 42.3 mtpt -140.35 168.12 20.55 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.109 . . . . 1.0 109.322 -176.205 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -79.57 117.68 20.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 1.0 111.02 178.145 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.2 t -68.71 167.41 15.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 1.0 110.001 177.54 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.55 153.78 21.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 1.0 110.281 -172.872 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -58.93 130.8 48.77 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 1.0 109.251 -179.011 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 108.78 -24.96 20.56 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 1.0 111.038 174.073 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.8 135.91 53.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 0.76 . . . . 1.0 109.315 -177.813 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.2 mm -64.46 117.62 5.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 1.0 109.254 -173.925 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.5 p -92.31 -31.63 15.3 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 1.0 108.339 -179.505 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 22.0 ttm105 -140.11 140.94 36.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 1.0 110.295 -174.306 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.3 mm -84.96 134.63 40.97 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 1.0 109.327 175.768 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 140.85 25.83 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.402 1.738 . . . . 1.0 111.003 174.899 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 67.5 ttt-85 -91.9 118.42 30.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 1.0 110.359 161.759 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 80.05 -130.21 9.64 Favored Glycine 0 CA--C 1.531 1.083 0 O-C-N 124.469 1.106 . . . . 1.0 111.005 174.441 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.8 t70 -106.35 10.47 31.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.581 0.812 . . . . 1.0 109.3 -165.253 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 16.4 ptm -81.51 157.37 70.13 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 1.0 110.973 174.639 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.84 34.51 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.562 1.822 . . . . 1.0 110.985 -169.9 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.7 p-10 -69.05 135.76 51.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 1.0 109.342 172.303 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 20.7 t0 -86.65 142.0 28.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 1.0 109.329 177.33 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.4 mtt180 -125.25 148.24 48.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 1.0 110.26 -165.098 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.2 m -63.37 145.14 56.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.102 . . . . 1.0 108.341 -175.829 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 1.2 m -86.56 -22.53 26.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 1.0 110.373 179.858 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 69.81 14.04 69.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.504 1.127 . . . . 1.0 110.994 -174.113 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -136.93 13.21 3.12 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 0.775 . . . . 1.0 110.273 -170.244 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.9 t -168.74 151.68 5.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 1.0 110.033 -166.12 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -80.09 -20.73 44.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.092 . . . . 1.0 109.239 174.287 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -123.18 154.38 38.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 1.0 109.269 -173.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -91.76 142.44 26.63 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 1.0 108.366 -172.669 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.86 -76.67 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.482 1.78 . . . . 1.0 111.0 174.459 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 5.9 tmm_? -165.36 -49.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.448 1.093 . . . . 1.0 110.284 -166.605 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 69.9 t80 -155.81 140.74 17.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 1.0 110.929 161.354 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 82.1 t60 . . . . . 0 C--O 1.249 1.066 0 CA-C-O 116.989 -1.482 . . . . 1.0 109.615 -172.668 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.977 0 N-CA-C 111.007 -0.837 . . . . 1.0 111.007 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 50.0 mttp -99.86 10.49 41.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.419 0.717 . . . . 1.0 109.265 -175.464 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.8 tt0 -153.56 137.15 15.97 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.537 1.148 . . . . 1.0 110.254 175.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 62.8 m -121.58 145.85 47.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.563 1.164 . . . . 1.0 108.275 -169.781 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -95.79 -15.49 22.52 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.435 1.085 . . . . 1.0 109.358 167.554 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 17.4 m -115.66 167.85 10.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.532 1.145 . . . . 1.0 108.254 178.312 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 5.9 m -93.64 -27.45 16.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 1.0 110.019 172.553 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.5 m -109.61 140.89 22.6 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 1.0 109.991 -173.24 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -18.44 18.87 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.473 1.775 . . . . 1.0 111.013 170.119 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.1 mp0 -78.59 -12.2 60.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 1.0 110.284 177.497 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 19.7 t-20 -62.49 131.03 93.84 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 109.32 -175.857 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -28.5 9.05 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.431 1.753 . . . . 1.0 110.961 -175.446 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 22.2 m -65.32 -33.88 77.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 1.0 108.342 -177.38 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 81.2 m -98.4 148.39 23.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 1.0 108.368 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -79.3 150.44 31.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.338 1.024 . . . . 1.0 109.337 157.611 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.86 -35.62 77.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.436 1.085 . . . . 1.0 109.295 -176.675 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.14 -48.67 50.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 1.0 109.302 -172.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 64.2 p -78.64 -32.29 47.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 1.0 110.453 -178.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 70.37 18.28 6.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 1.0 108.352 -170.776 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.0 ttpt -140.46 154.75 46.74 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.453 1.096 . . . . 1.0 109.257 -160.335 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 15.4 mt -58.1 125.7 24.28 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.513 1.133 . . . . 1.0 109.279 -167.78 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.48 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.5 OUTLIER -74.42 -59.33 1.63 Allowed Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.425 1.078 . . . . 1.0 110.321 164.056 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.48 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.0 -176.77 3.04 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.488 1.783 . . . . 1.0 111.035 -155.243 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.91 63.03 2.02 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.522 1.139 . . . . 1.0 110.986 167.081 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -118.05 168.22 10.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 0.764 . . . . 1.0 109.303 -166.119 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 65.3 mt-30 -103.98 -49.89 3.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.096 . . . . 1.0 110.347 178.878 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 10.5 p -137.79 171.2 14.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 1.0 108.326 -173.246 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.15 -42.65 0.89 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.564 1.165 . . . . 1.0 111.021 178.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 32.9 mt-10 -140.11 160.87 38.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 0.748 . . . . 1.0 110.291 -175.045 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 134.94 150.16 6.02 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 1.0 110.952 -170.356 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 62.8 mt -70.17 -25.27 63.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 0.749 . . . . 1.0 109.297 -172.921 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 25.1 t -106.93 7.61 30.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 1.0 108.323 -177.486 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.5 t -95.03 99.54 11.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 1.0 108.267 -179.665 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 57.2 mm-40 -121.35 135.97 55.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.562 1.164 . . . . 1.0 110.261 179.866 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.35 33.95 20.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.385 1.053 . . . . 1.0 110.255 -174.534 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 25.5 m 62.37 23.3 13.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.519 1.137 . . . . 1.0 108.297 179.229 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 83.1 mttt -138.68 164.73 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 1.0 109.368 -171.901 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 7.2 m-85 -80.16 113.21 18.16 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.518 1.136 . . . . 1.0 110.996 178.201 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -63.89 163.19 12.37 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.506 1.129 . . . . 1.0 109.984 -175.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.5 ptm180 -72.99 158.74 34.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.625 1.203 . . . . 1.0 110.325 -175.473 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.13 132.16 46.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 1.0 109.258 179.401 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 103.98 -16.46 50.39 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.517 1.136 . . . . 1.0 110.965 169.654 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 14.4 ttmm -69.1 142.69 54.37 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 1.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 21.6 mm -71.21 119.71 18.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.467 1.104 . . . . 1.0 109.255 -174.883 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.9 p -95.39 -29.96 14.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 1.0 108.364 179.676 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 21.9 ttm105 -139.2 138.23 36.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 1.0 110.323 -176.356 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.427 ' HA ' ' HD3' ' A' ' 48' ' ' PRO . 3.4 mp -86.43 132.56 42.56 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 1.0 109.308 172.816 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . 0.427 ' HD3' ' HA ' ' A' ' 47' ' ' ILE . 18.3 Cg_endo -74.92 174.2 13.17 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.428 1.752 . . . . 1.0 111.005 -179.114 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 33.6 ptt-85 -145.52 147.82 32.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.464 1.102 . . . . 1.0 110.313 164.865 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 66.74 -119.0 11.33 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.538 1.149 . . . . 1.0 111.005 -174.308 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 12.1 p-10 -106.38 5.95 29.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 0.795 . . . . 1.0 109.303 -167.231 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -75.4 150.08 84.63 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.396 1.06 . . . . 1.0 110.946 -172.772 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 152.87 41.07 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.506 1.792 . . . . 1.0 111.013 170.112 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -73.03 138.23 45.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 1.0 109.263 172.717 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 42.9 t0 -86.83 143.14 27.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 1.0 109.335 177.539 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.8 mtt180 -126.91 147.64 50.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 1.0 110.266 -168.676 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.2 m -64.36 140.96 58.92 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.573 1.17 . . . . 1.0 108.278 177.119 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -73.66 -35.09 65.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.58 1.175 . . . . 1.0 110.397 167.847 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 75.87 18.85 79.36 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.459 1.099 . . . . 1.0 111.01 -164.273 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -140.6 23.49 2.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.598 0.823 . . . . 1.0 110.254 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 45.4 t -163.22 151.27 13.57 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 1.0 109.974 -179.689 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -82.73 -26.63 31.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.511 1.132 . . . . 1.0 109.228 174.866 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 17.7 t70 -105.64 153.58 21.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 1.0 109.242 175.396 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.99 138.91 34.76 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 1.0 108.252 179.289 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 -77.88 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.507 1.793 . . . . 1.0 110.982 174.588 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 62.6 ttm-85 -155.05 -55.12 0.09 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 1.0 110.296 -161.595 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . 0.42 ' O ' ' CG ' ' A' ' 67' ' ' TYR . 81.7 t80 -151.49 4.69 0.44 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.476 1.11 . . . . 1.0 110.997 178.162 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 7.9 t-80 . . . . . 0 C--O 1.25 1.085 0 CA-C-O 116.994 -1.479 . . . . 1.0 109.634 -126.966 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.049 0 N-CA-C 110.982 -0.847 . . . . 1.0 110.982 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.5 mmmp? -97.74 12.89 32.28 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 0.784 . . . . 1.0 109.308 178.698 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -159.05 150.04 20.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.54 1.15 . . . . 1.0 110.307 174.392 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.1 m -117.72 142.04 47.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.564 1.165 . . . . 1.0 108.284 176.51 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 53.6 m-20 -85.9 -23.3 27.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 1.0 109.283 161.787 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 69.7 m -105.71 179.22 4.33 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.607 1.192 . . . . 1.0 108.304 -178.559 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 7.9 m -94.51 -19.78 20.23 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.451 1.094 . . . . 1.0 110.019 170.518 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 49.1 m -130.67 147.46 66.15 Favored Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 1.0 110.051 -175.475 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -25.37 12.1 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.55 1.816 . . . . 1.0 111.049 173.696 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.1 mm-40 -79.88 -11.09 59.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 1.0 110.317 -178.053 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 22.9 t-20 -57.63 121.92 52.39 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 1.0 109.287 173.678 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -7.0 18.73 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.492 1.785 . . . . 1.0 111.016 -174.152 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 35.8 m -73.38 -27.04 61.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 1.0 108.277 170.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 67.5 m -115.1 146.88 40.89 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 1.0 108.264 -175.006 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -74.83 148.26 40.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 1.0 109.296 161.533 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.0 -34.59 71.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 1.0 109.281 -172.834 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.68 -45.34 53.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 1.0 109.24 -170.651 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 73.0 p -82.75 -32.2 27.98 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.163 . . . . 1.0 110.419 179.824 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 3.9 t 72.13 16.99 5.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 1.0 108.261 -172.035 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 45.6 mtmt -133.04 164.93 25.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 1.0 109.258 -169.698 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.0 mt -59.54 134.03 56.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 1.0 109.35 -163.823 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.441 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -78.53 -67.53 0.25 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 1.0 110.305 155.42 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.449 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.0 Cg_endo -75.03 -170.3 0.76 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.478 1.778 . . . . 1.0 111.007 -144.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.21 65.27 0.96 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.53 1.144 . . . . 1.0 111.014 162.437 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.449 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -120.95 159.47 25.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 0.742 . . . . 1.0 109.328 -171.685 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.1 mm100 -104.81 -35.87 7.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.412 1.07 . . . . 1.0 110.321 -178.586 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.5 p -145.12 172.77 12.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 1.0 108.266 179.546 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -103.94 -53.56 0.84 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.501 1.125 . . . . 1.0 110.963 169.903 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 38.5 mt-10 -143.11 168.49 19.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.793 . . . . 1.0 110.306 -168.593 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 130.58 151.54 7.14 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.53 1.144 . . . . 1.0 111.0 -165.921 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 33.2 mt -64.05 -28.56 69.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 0.737 . . . . 1.0 109.316 -172.422 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 34.9 t -109.65 12.19 24.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 1.0 108.229 -174.158 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.0 t -101.86 117.02 33.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 1.0 108.385 175.89 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 55.8 mt-10 -135.78 142.93 44.99 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.422 1.076 . . . . 1.0 110.353 173.577 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.56 32.63 20.46 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.582 1.176 . . . . 1.0 110.302 -177.329 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.0 m 63.4 22.79 13.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.11 . . . . 1.0 108.266 178.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 96.1 mttt -140.11 166.95 23.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 1.0 109.313 -172.836 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -82.23 123.99 29.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.414 1.071 . . . . 1.0 110.953 178.451 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 t -64.65 165.82 9.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 1.0 110.051 -178.326 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 94.4 mtt-85 -74.84 152.18 38.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.132 . . . . 1.0 110.266 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -69.95 134.68 48.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 1.0 109.247 -176.524 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 100.64 -12.63 59.62 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.542 1.151 . . . . 1.0 110.942 173.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 13.0 ttpp -67.8 127.71 33.82 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.51 0.771 . . . . 1.0 109.277 174.926 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -61.64 121.61 10.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.0 109.369 -179.07 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.3 p -89.42 -35.82 15.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.495 1.122 . . . . 1.0 108.349 -177.528 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -147.41 146.2 29.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.32 -168.119 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 20.8 mm -87.1 136.78 33.46 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.398 1.061 . . . . 1.0 109.305 -174.55 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 141.76 26.94 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.539 1.81 . . . . 1.0 110.979 174.146 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 45.6 ttt180 -71.33 81.41 0.75 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 1.0 110.249 168.596 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.96 -87.06 0.38 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.467 1.104 . . . . 1.0 110.936 172.444 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.7 p-10 -98.28 4.84 48.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.558 0.799 . . . . 1.0 109.263 -161.115 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -83.26 159.72 61.43 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 1.0 111.068 177.56 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 142.51 28.29 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.48 1.779 . . . . 1.0 111.004 168.475 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -69.84 141.33 53.26 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.471 1.107 . . . . 1.0 109.372 177.616 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -91.6 142.02 28.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 1.0 109.337 177.77 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.9 mtt180 -124.89 156.55 37.74 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 1.0 110.299 -164.305 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.6 m -73.64 139.33 45.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 1.0 108.314 174.616 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -80.66 -27.71 37.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 1.0 110.358 170.367 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.27 10.62 78.86 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.501 1.126 . . . . 1.0 110.994 -170.918 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 19.6 mt-30 -125.3 7.79 7.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.441 0.73 . . . . 1.0 110.343 -178.794 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 64.8 p -155.41 143.12 19.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 1.0 109.971 -170.331 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -82.58 -32.79 28.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 1.0 109.278 -178.914 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 -87.11 153.7 21.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 1.0 109.283 168.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 5.8 t -83.31 130.09 58.04 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 1.0 108.298 172.24 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -70.66 0.02 OUTLIER 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.478 1.778 . . . . 1.0 111.023 171.53 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.74 -50.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 1.0 110.292 -175.697 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 13.7 t80 -158.22 161.42 37.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 1.0 110.993 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 1.4 t60 . . . . . 0 C--O 1.25 1.08 0 CA-C-O 117.038 -1.458 . . . . 1.0 109.597 -172.961 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.061 0 N-CA-C 110.987 -0.845 . . . . 1.0 110.987 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 35.5 mtmm -126.82 113.4 16.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 0.782 . . . . 1.0 109.291 179.732 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.4 mp0 -105.31 133.06 50.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.122 . . . . 1.0 110.34 -177.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.9 m -115.13 138.74 50.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 1.0 108.261 -177.07 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.7 m-20 -73.42 -25.62 60.61 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.439 1.087 . . . . 1.0 109.335 170.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 56.4 m -109.52 169.42 8.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.582 1.176 . . . . 1.0 108.35 179.497 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 m -80.41 -27.27 38.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.463 1.102 . . . . 1.0 110.004 172.118 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.8 m -130.65 148.97 72.2 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 1.0 110.003 -169.616 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -25.37 11.85 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.466 1.771 . . . . 1.0 111.043 169.757 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -72.75 -17.25 61.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 1.0 110.271 178.929 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 18.2 t-20 -57.41 119.83 35.38 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 1.0 109.313 175.391 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -9.79 20.99 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.585 1.834 . . . . 1.0 110.978 -170.681 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 36.0 m -74.13 -28.05 61.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 1.0 108.373 173.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 10.0 m -106.19 143.23 34.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.083 . . . . 1.0 108.32 -174.021 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 43.1 t0 -63.31 134.44 55.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 1.0 109.259 159.344 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.86 -34.62 78.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 1.0 109.273 -175.908 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.86 -58.88 3.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 1.0 109.328 -173.828 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 14.1 p -87.59 -13.31 43.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 1.0 110.365 -171.47 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 70.59 25.24 4.23 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.513 1.133 . . . . 1.0 108.298 169.877 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -137.48 159.48 41.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.144 . . . . 1.0 109.248 -169.729 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.9 mt -62.1 127.92 33.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 1.0 109.266 -170.523 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.458 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -75.23 -61.72 0.94 Allowed Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.567 1.167 . . . . 1.0 110.344 163.511 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.458 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.98 -175.24 2.26 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.457 1.767 . . . . 1.0 111.031 -152.313 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.79 63.72 1.2 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.501 1.126 . . . . 1.0 111.0 165.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -120.31 164.36 16.42 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 0.775 . . . . 1.0 109.295 -168.138 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 34.4 mt-30 -105.68 -43.03 5.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 1.0 110.306 179.547 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 19.8 p -141.18 175.62 9.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 1.0 108.288 -175.121 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -120.75 -50.21 0.27 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.536 1.148 . . . . 1.0 111.035 170.808 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -119.29 166.73 12.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.413 0.714 . . . . 1.0 110.353 -169.452 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 113.93 146.86 9.51 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.526 1.141 . . . . 1.0 110.981 -172.516 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 27.7 mt -67.66 -26.89 66.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.433 0.725 . . . . 1.0 109.337 -171.461 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 35.7 t -100.26 7.11 44.65 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.464 1.102 . . . . 1.0 108.324 -174.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.2 t -95.76 109.46 21.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 1.0 108.292 175.565 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 88.2 mt-10 -127.66 135.65 50.52 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.451 1.094 . . . . 1.0 110.366 177.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 28.1 tp60 58.85 34.64 23.81 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.472 1.108 . . . . 1.0 110.364 -175.642 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 16.9 m 63.94 23.39 13.31 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.397 1.061 . . . . 1.0 108.215 176.894 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 97.1 mttt -139.76 166.63 24.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 1.0 109.289 -176.07 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.1 m-85 -79.2 118.85 21.53 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.471 1.107 . . . . 1.0 110.992 177.725 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.5 t -62.21 163.87 7.7 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.589 1.181 . . . . 1.0 110.017 -178.333 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 53.4 ptt85 -67.61 156.29 37.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 1.0 110.29 -178.743 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -66.56 136.59 55.85 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 1.0 109.269 175.326 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 102.73 -10.8 56.1 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.531 1.145 . . . . 1.0 110.979 169.406 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 10.1 tppt? -71.36 116.84 12.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 0.764 . . . . 1.0 109.29 177.546 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -58.98 117.42 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 1.0 109.344 178.607 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.0 p -106.76 -13.24 15.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 1.0 108.305 -171.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 28.5 ttm105 -149.24 142.02 24.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 1.0 110.307 176.437 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 12.0 mm -88.26 137.59 30.9 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 1.0 109.33 175.608 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 167.89 26.05 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.437 1.756 . . . . 1.0 110.962 171.363 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 30.9 ptt180 -147.42 30.01 0.93 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 1.0 110.263 -176.239 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -173.52 -131.56 1.41 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.473 1.108 . . . . 1.0 110.951 -177.628 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -99.27 10.4 41.51 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 0.735 . . . . 1.0 109.305 -178.704 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 24.8 mmt -83.04 155.5 67.4 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 1.0 111.024 179.627 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 162.38 37.11 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.516 1.798 . . . . 1.0 111.029 177.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -69.21 125.83 27.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.457 1.098 . . . . 1.0 109.335 171.536 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -76.58 124.76 28.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.142 . . . . 1.0 109.304 178.431 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 81.1 mtt180 -110.2 156.59 20.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.464 1.103 . . . . 1.0 110.278 -173.051 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.2 m -65.21 133.2 51.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 1.0 108.3 167.655 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 3.0 p -77.7 -33.86 52.99 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.395 1.059 . . . . 1.0 110.43 171.236 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 95.19 -26.55 18.71 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.496 1.122 . . . . 1.0 111.035 -169.55 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -101.65 15.99 27.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 0.774 . . . . 1.0 110.319 -179.111 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 9.3 m -139.12 137.36 36.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.0 110.042 -175.153 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -80.94 -28.06 35.89 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.551 1.157 . . . . 1.0 109.29 170.725 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 23.1 t70 -95.73 156.78 16.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 109.279 178.561 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 8.3 t -78.6 114.36 42.71 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 1.0 108.319 167.416 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.94 -80.24 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.52 1.8 . . . . 1.0 110.955 -175.52 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -161.68 -55.86 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 1.0 110.332 -161.501 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 62.4 t80 -166.4 158.3 13.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 111.034 174.686 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 13.6 t-80 . . . . . 0 C--O 1.25 1.119 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.569 174.445 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 110.965 -0.854 . . . . 1.0 110.965 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.7 mmmm -99.38 15.15 27.25 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.508 0.769 . . . . 1.0 109.254 -178.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.6 tp10 -153.56 140.32 19.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.509 1.131 . . . . 1.0 110.35 175.32 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 80.7 m -124.31 139.39 53.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.133 . . . . 1.0 108.299 -172.477 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.5 m-20 -83.94 -23.69 31.01 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.507 1.129 . . . . 1.0 109.287 162.563 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 67.2 m -103.05 176.4 5.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 108.298 -178.786 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 19.5 m -89.55 -17.52 28.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.57 1.168 . . . . 1.0 110.027 172.653 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 62.9 m -140.9 149.4 56.05 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 1.0 110.029 -170.533 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -24.64 12.7 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.453 1.765 . . . . 1.0 111.007 171.766 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 42.3 mm-40 -79.61 -11.41 59.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 1.0 110.272 -179.769 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 20.7 t-20 -57.65 123.54 63.27 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.46 1.1 . . . . 1.0 109.257 173.902 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 -13.83 21.29 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.529 1.805 . . . . 1.0 111.01 -170.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.8 m -74.37 -25.58 59.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 1.0 108.284 176.099 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 52.8 m -106.72 153.86 21.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 1.0 108.264 -179.235 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -82.36 148.0 28.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.431 1.082 . . . . 1.0 109.325 160.022 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.22 -33.27 73.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.46 1.1 . . . . 1.0 109.277 -172.01 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.76 -49.01 33.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 1.0 109.361 -171.757 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 75.9 p -82.12 -33.13 29.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 1.0 110.422 -177.26 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.8 t 70.3 23.32 5.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 1.0 108.371 -170.687 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.09 154.42 47.48 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.522 1.139 . . . . 1.0 109.324 -169.149 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.4 mt -58.38 132.79 54.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.165 . . . . 1.0 109.292 -169.257 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.487 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 14.5 mtm180 -83.0 -58.62 0.41 Allowed Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.125 . . . . 1.0 110.338 170.397 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.487 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.2 Cg_endo -75.04 -175.84 2.58 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.509 1.794 . . . . 1.0 110.974 -162.349 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.6 62.69 1.91 Allowed Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.599 1.187 . . . . 1.0 110.998 167.068 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.467 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -115.59 164.83 13.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 0.744 . . . . 1.0 109.321 -165.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.5 mm100 -107.85 -41.15 5.06 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.486 1.116 . . . . 1.0 110.306 -176.124 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 8.8 p -141.29 171.96 13.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.462 1.101 . . . . 1.0 108.269 179.866 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -112.27 -44.46 0.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.508 1.13 . . . . 1.0 110.977 170.827 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.4 mm-40 -127.53 166.47 17.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 0.747 . . . . 1.0 110.335 -171.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 124.87 147.98 7.23 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.497 1.123 . . . . 1.0 111.033 -173.33 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 21.3 mt -62.34 -32.3 73.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.597 0.822 . . . . 1.0 109.369 -174.086 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 45.0 t -103.81 7.91 37.07 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 1.0 108.288 -173.087 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 20.7 t -92.09 105.37 17.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.613 1.196 . . . . 1.0 108.304 177.345 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 26.3 mm-40 -130.38 141.57 50.55 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.555 1.159 . . . . 1.0 110.291 176.421 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 58.22 30.1 18.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 1.0 110.309 -171.282 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 11.1 m 64.38 23.99 13.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.166 . . . . 1.0 108.304 178.755 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 87.4 mttt -138.19 163.85 30.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.443 1.089 . . . . 1.0 109.28 -171.66 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 4.9 m-85 -81.84 107.03 14.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 1.0 111.002 179.648 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -66.19 161.21 22.53 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.541 1.15 . . . . 1.0 109.935 -169.487 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 17.6 ptp180 -77.84 152.5 33.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.138 . . . . 1.0 110.292 -168.139 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -66.02 131.72 46.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 109.307 -172.28 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 106.93 -23.86 26.6 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.536 1.148 . . . . 1.0 110.929 175.762 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 5.8 tppt? -68.24 136.1 53.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.515 0.774 . . . . 1.0 109.243 179.89 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.1 mm -62.85 121.89 12.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 1.0 109.324 -173.282 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.8 p -94.48 -31.73 13.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 1.0 108.3 -178.356 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 30.4 ttp180 -149.66 145.75 26.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 1.0 110.267 -173.291 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 18.6 mm -87.27 136.62 33.33 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 1.0 109.248 178.445 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 150.43 37.99 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.51 1.795 . . . . 1.0 111.032 171.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 9.0 ptm180 -146.54 27.42 1.11 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.552 1.158 . . . . 1.0 110.341 -175.539 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -163.61 -123.47 0.66 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.546 1.154 . . . . 1.0 110.949 -177.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 3.5 p-10 -109.6 8.71 25.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.446 0.733 . . . . 1.0 109.289 -174.183 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 14.0 ptt? -104.61 155.97 36.62 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 1.0 111.033 -173.093 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 164.19 33.87 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.538 1.81 . . . . 1.0 111.025 -172.473 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -64.62 123.93 20.56 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 1.1 . . . . 1.0 109.294 172.433 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -83.52 141.11 31.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 1.0 109.265 -176.906 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.6 mtt180 -129.74 147.23 51.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 1.0 110.323 -162.391 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 2.7 m -64.45 153.16 39.64 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.496 1.122 . . . . 1.0 108.332 178.186 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 5.5 m -105.09 -21.66 13.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 1.0 110.408 -160.521 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 70.08 56.1 8.41 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.513 1.133 . . . . 1.0 110.933 -164.234 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 38.1 tt0 -163.27 -53.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 0.724 . . . . 1.0 110.224 -164.412 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.0 t -137.35 153.38 50.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 1.0 109.963 -145.189 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.59 -26.79 55.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.321 175.545 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 15.1 t70 -118.17 158.75 24.52 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.476 1.11 . . . . 1.0 109.255 -178.747 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -85.34 142.92 38.33 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.424 1.077 . . . . 1.0 108.286 -175.558 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -69.94 0.02 OUTLIER 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.458 1.767 . . . . 1.0 111.035 163.795 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 6.6 tpt85 -169.75 -52.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 1.0 110.35 -166.907 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 50.0 t80 -160.38 167.69 26.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.158 . . . . 1.0 111.001 179.466 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 57.5 t60 . . . . . 0 C--O 1.25 1.102 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.632 174.857 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 N-CA-C 110.991 -0.844 . . . . 1.0 110.991 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.37 121.91 11.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 0.79 . . . . 1.0 109.315 171.166 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 20.3 mt-10 -146.39 156.77 43.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 1.0 110.357 -165.201 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 77.2 m -134.11 134.65 42.49 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.511 1.132 . . . . 1.0 108.351 176.593 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 71.2 m-20 -82.69 -17.65 43.72 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 1.0 109.324 170.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 73.9 m -111.86 173.54 6.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 1.0 108.293 177.809 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 66.8 m -95.3 -10.25 30.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 1.0 110.074 172.798 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.0 m -141.02 146.22 42.59 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 1.0 109.988 -173.097 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -25.63 11.69 Favored 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.446 1.761 . . . . 1.0 110.971 172.45 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 17.1 tp10 -71.7 -22.85 61.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.415 1.072 . . . . 1.0 110.281 179.532 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 30.3 t-20 -55.62 116.44 11.98 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 1.0 109.296 178.888 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 -4.48 15.45 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.502 1.79 . . . . 1.0 110.988 -174.26 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.402 ' O ' ' HA ' ' A' ' 21' ' ' LEU . 44.4 m -70.96 -30.38 66.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 1.0 108.275 169.636 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 64.1 m -110.3 148.57 31.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.426 1.079 . . . . 1.0 108.318 -178.205 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 16.6 t70 -75.68 144.32 41.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.567 1.167 . . . . 1.0 109.284 158.649 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.22 -34.0 72.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 1.0 109.292 -171.296 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.7 -46.1 48.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 1.0 109.296 -169.541 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 55.2 p -88.68 -22.29 23.48 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 1.0 110.424 -177.907 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 70.06 26.19 4.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 1.0 108.34 179.58 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.3 ttmt -141.55 157.37 45.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.59 1.181 . . . . 1.0 109.282 -164.269 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.402 ' HA ' ' O ' ' A' ' 13' ' ' CYS . 15.1 mt -60.6 131.11 49.7 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.422 1.076 . . . . 1.0 109.271 -165.602 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.436 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -77.42 -67.35 0.28 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 1.0 110.3 159.429 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.488 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.3 Cg_endo -74.96 -170.04 0.72 Allowed 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.468 1.773 . . . . 1.0 111.026 -145.259 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.89 65.22 0.88 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.483 1.114 . . . . 1.0 110.988 162.776 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.488 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -117.98 163.06 17.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 0.786 . . . . 1.0 109.325 -170.46 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 70.7 mt-30 -102.2 -46.87 4.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 110.321 172.142 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.1 p -137.87 168.09 20.41 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.471 1.107 . . . . 1.0 108.342 -170.83 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.51 -41.48 1.88 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.387 1.054 . . . . 1.0 111.016 178.498 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -141.41 164.59 29.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.567 0.804 . . . . 1.0 110.287 -172.614 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.26 152.64 7.32 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.497 1.123 . . . . 1.0 110.964 -173.518 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 90.9 mt -72.51 -25.84 61.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 0.788 . . . . 1.0 109.313 -174.151 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 45.6 t -103.37 5.23 37.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 108.294 -178.653 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.3 t -94.69 94.77 8.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 1.0 108.251 -179.552 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 63.3 mm-40 -115.97 135.04 54.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.529 1.143 . . . . 1.0 110.253 -179.382 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 27.6 tp60 57.81 35.42 25.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 1.0 110.252 -173.254 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 14.7 m 65.14 22.43 12.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 1.0 108.266 175.926 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 24.7 mtmm -142.68 163.46 32.75 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.477 1.111 . . . . 1.0 109.323 -172.045 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -77.18 115.39 16.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 1.0 111.0 -179.525 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.3 t -65.33 160.4 21.85 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.468 1.105 . . . . 1.0 110.026 -175.403 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 14.9 ptm180 -69.46 147.31 51.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 1.0 110.35 -171.384 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.07 127.57 33.07 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 1.0 109.233 -173.587 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.01 -19.94 20.15 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.497 1.123 . . . . 1.0 111.029 176.285 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 24.5 ttmt -71.02 131.5 43.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 0.738 . . . . 1.0 109.281 -178.089 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.6 mp -68.32 121.16 17.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 1.0 109.287 -172.925 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 2.6 p -108.22 -12.5 15.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 1.0 108.245 -173.064 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.0 ttm105 -147.3 136.74 22.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 1.0 110.305 173.108 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.1 mp -84.96 134.2 41.78 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 1.0 109.321 179.232 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 155.17 42.91 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.497 1.788 . . . . 1.0 111.002 178.58 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 34.1 ptt-85 -136.08 163.69 29.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 1.0 110.302 163.631 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 73.41 -101.7 1.19 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.46 1.1 . . . . 1.0 111.026 -178.379 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 41.4 t0 -140.21 28.66 2.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 0.786 . . . . 1.0 109.246 171.23 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 88.0 mtp -68.19 153.35 95.6 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 1.0 111.024 177.569 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 147.73 34.19 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.487 1.783 . . . . 1.0 110.989 166.722 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 7.8 p-10 -68.41 123.73 21.6 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 1.0 109.346 171.441 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -85.98 137.22 32.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 1.0 109.318 -179.411 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -125.39 151.83 45.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.513 1.133 . . . . 1.0 110.252 -163.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 16.8 m -61.39 139.09 58.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.135 . . . . 1.0 108.252 172.089 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 17.4 p -90.49 -22.13 21.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.576 1.173 . . . . 1.0 110.438 173.423 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 77.69 11.31 85.57 Favored Glycine 0 CA--C 1.532 1.094 0 O-C-N 124.457 1.098 . . . . 1.0 110.954 -168.854 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.6 mm-40 -133.77 18.23 3.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 0.805 . . . . 1.0 110.394 -179.104 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 48.3 t -154.98 140.78 18.14 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.533 1.146 . . . . 1.0 109.985 -178.718 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -79.94 -21.57 43.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 1.0 109.325 175.811 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -110.36 157.68 19.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 1.0 109.315 -178.763 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 6.2 t -77.36 117.88 68.31 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 1.0 108.328 -179.599 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -74.43 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.411 1.743 . . . . 1.0 111.012 -179.637 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 45.8 ttp85 -170.65 -49.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 1.0 110.3 -170.413 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 32.8 t80 -160.54 170.31 21.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.509 1.13 . . . . 1.0 110.988 175.37 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 67.8 t60 . . . . . 0 C--O 1.249 1.074 0 CA-C-O 116.963 -1.494 . . . . 1.0 109.594 177.799 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.939 -0.865 . . . . 1.0 110.939 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 33.5 mtmm -81.21 142.97 32.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 0.756 . . . . 1.0 109.343 -179.161 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.4 tm-20 -154.41 137.43 15.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 1.0 110.248 179.861 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 78.3 m -105.68 135.76 46.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 1.0 108.345 -176.298 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 91.4 m-20 -69.61 -30.21 67.9 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 1.0 109.293 167.397 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 72.3 m -105.23 174.25 5.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 1.0 108.276 -176.899 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 21.0 m -91.9 -17.77 24.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 1.0 110.028 176.312 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 56.1 m -143.21 148.44 44.67 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 1.0 109.982 -167.095 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -23.17 13.96 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.468 1.773 . . . . 1.0 111.005 169.92 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.3 mp0 -68.95 -24.33 64.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 1.0 110.259 176.42 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.5 t-20 -59.17 113.85 7.85 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 1.0 109.313 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -9.68 20.95 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.502 1.79 . . . . 1.0 110.991 -172.165 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 78.9 m -75.9 -16.8 59.97 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 1.0 108.24 174.318 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 37.6 m -116.43 156.38 26.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.477 1.111 . . . . 1.0 108.367 175.693 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.5 t70 -83.81 146.25 28.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 1.0 109.251 162.483 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.87 -33.87 72.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 1.0 109.332 -174.427 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.47 -50.19 34.02 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.503 1.127 . . . . 1.0 109.265 -171.768 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 59.9 p -87.69 -23.06 24.31 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.503 1.127 . . . . 1.0 110.396 -175.136 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 68.43 28.95 5.93 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 1.0 108.347 179.763 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.4 ttmm -141.59 156.12 45.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.152 . . . . 1.0 109.346 -166.231 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 62.0 mt -56.83 128.29 35.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 1.0 109.319 -163.754 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.553 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.1 ttp180 -74.65 -60.92 1.21 Allowed Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.14 . . . . 1.0 110.277 178.568 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.688 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.3 Cg_endo -75.05 -171.73 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.512 1.796 . . . . 1.0 110.967 -170.281 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -76.55 64.25 2.94 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.477 1.111 . . . . 1.0 111.056 161.48 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.688 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -100.44 167.48 10.35 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 0.724 . . . . 1.0 109.24 -168.506 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 74.2 mt-30 -100.31 -43.92 6.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 1.0 110.273 169.917 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 18.1 p -145.73 166.6 25.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 1.0 108.294 -170.786 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -123.06 -6.52 7.59 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.542 1.151 . . . . 1.0 110.941 171.393 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 31.6 mm-40 -143.41 154.58 43.85 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.463 0.743 . . . . 1.0 110.36 -162.34 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 108.0 150.09 15.2 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.422 1.076 . . . . 1.0 111.065 -178.848 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -60.47 -35.34 75.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 1.0 109.321 -175.254 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 22.5 m -99.46 17.22 20.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.485 1.116 . . . . 1.0 108.314 -169.028 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 19.4 t -97.81 103.74 15.71 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 1.0 108.307 175.081 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -124.12 137.64 54.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.436 1.085 . . . . 1.0 110.388 178.802 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 25.7 tt0 59.05 31.57 21.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 1.0 110.351 -172.8 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.2 m 63.23 25.07 14.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 1.0 108.318 178.27 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 54.3 mtmt -140.57 166.35 24.98 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.456 1.097 . . . . 1.0 109.275 -176.706 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -72.2 124.54 25.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 1.0 111.026 178.919 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.411 ' OG ' ' N ' ' A' ' 40' ' ' ARG . 18.3 t -72.44 -179.89 3.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 1.0 109.965 -168.643 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . 0.411 ' N ' ' OG ' ' A' ' 39' ' ' SER . 63.0 ttp85 -85.33 140.58 30.68 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.521 1.138 . . . . 1.0 110.278 -168.656 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -59.07 113.64 2.2 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 1.0 109.298 178.838 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 107.23 -6.39 36.6 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.546 1.154 . . . . 1.0 110.964 175.067 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 2.7 tppt? -67.32 137.37 56.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 0.79 . . . . 1.0 109.324 176.717 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.6 mm -69.15 121.56 18.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.481 1.113 . . . . 1.0 109.3 -179.13 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 17.2 p -91.84 -36.82 13.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 1.0 108.244 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 32.1 ttm105 -144.87 141.0 28.73 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.114 . . . . 1.0 110.329 -169.207 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 22.0 mm -84.86 134.48 41.52 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 1.0 109.326 -179.652 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 172.53 16.18 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.451 1.764 . . . . 1.0 110.947 176.754 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 39.6 ptt180 -145.45 158.49 43.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.561 1.163 . . . . 1.0 110.278 162.728 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 76.58 -105.37 2.0 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.547 1.155 . . . . 1.0 110.964 -177.12 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.4 t0 -137.86 26.9 2.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 0.749 . . . . 1.0 109.276 174.317 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -74.32 155.59 87.77 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.137 . . . . 1.0 111.041 178.215 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 147.25 34.01 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.444 1.76 . . . . 1.0 111.01 174.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -70.68 129.72 39.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 1.0 109.264 172.218 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 42.1 m-20 -86.21 141.95 28.94 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 1.0 109.292 -176.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.5 mtt180 -126.61 155.32 42.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 1.0 110.324 -162.585 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 70.9 m -82.12 145.31 30.21 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.584 1.177 . . . . 1.0 108.239 172.506 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 4.3 p -84.14 -25.92 29.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 1.0 110.465 173.534 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.64 16.23 80.92 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.496 1.123 . . . . 1.0 111.038 -168.063 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.0 mm-40 -129.33 14.29 6.11 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.42 0.717 . . . . 1.0 110.323 175.862 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 34.2 t -154.4 138.09 16.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 1.0 110.052 -176.94 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.41 -22.69 54.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 1.0 109.213 174.256 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 22.4 t70 -93.93 160.69 14.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.539 1.149 . . . . 1.0 109.273 172.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 5.7 t -85.64 125.6 68.75 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 1.0 108.296 169.079 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -70.12 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.548 1.815 . . . . 1.0 111.009 170.901 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 49.5 ttp85 -168.82 -54.35 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 1.0 110.322 179.205 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 25.0 t80 -157.99 165.26 35.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 1.0 110.947 -176.812 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 60.3 t60 . . . . . 0 C--O 1.249 1.07 0 CA-C-O 116.949 -1.501 . . . . 1.0 109.579 -178.564 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 110.966 -0.853 . . . . 1.0 110.966 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.1 ttmt 58.87 -155.66 0.35 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.549 0.794 . . . . 1.0 109.305 -165.295 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -156.05 150.16 25.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.552 1.158 . . . . 1.0 110.277 177.704 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 59.5 m -115.56 139.91 49.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 1.0 108.374 175.397 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 71.9 m-20 -81.79 -25.18 35.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.139 . . . . 1.0 109.294 165.668 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -107.58 165.04 11.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 1.0 108.318 -177.852 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.6 m -85.94 -28.47 24.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 1.0 109.992 174.794 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.1 m -111.63 145.69 33.14 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 1.0 109.956 -173.401 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -22.4 14.92 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.555 1.818 . . . . 1.0 111.021 171.045 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -88.51 0.26 56.49 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.498 1.123 . . . . 1.0 110.273 -178.113 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . 0.413 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 22.4 t-20 -63.48 131.82 94.96 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 1.0 109.298 179.549 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -74.98 -28.62 9.05 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.462 1.769 . . . . 1.0 110.966 -173.903 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 36.0 m -69.12 -26.94 65.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.09 . . . . 1.0 108.317 -177.244 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 59.5 m -101.25 154.63 18.6 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.0 108.316 178.528 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.8 t70 -85.83 149.04 25.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 1.0 109.27 157.919 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.21 -32.52 71.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.528 1.143 . . . . 1.0 109.337 -172.569 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.95 -51.36 18.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.125 . . . . 1.0 109.267 -171.3 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 38.1 p -83.1 -23.12 33.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 1.0 110.407 -178.03 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.2 t 69.3 17.3 8.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 108.356 -179.567 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.8 mtpt -137.39 163.97 29.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 1.0 109.268 -166.109 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.2 mt -60.49 135.29 57.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 1.0 109.283 -164.578 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.464 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 14.0 mtm180 -84.16 -59.77 0.34 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 1.0 110.3 168.505 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.464 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -75.04 -176.93 3.14 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.463 1.77 . . . . 1.0 110.972 -160.738 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.68 63.15 1.92 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.516 1.135 . . . . 1.0 111.014 166.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.448 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -115.03 167.21 11.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.442 0.731 . . . . 1.0 109.321 -166.092 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 60.2 mt-30 -101.1 -50.55 3.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 1.0 110.301 178.555 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 6.4 p -137.57 171.77 13.96 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.518 1.136 . . . . 1.0 108.323 -174.194 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -112.09 -41.17 1.1 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.497 1.123 . . . . 1.0 110.993 173.185 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -139.97 161.96 36.35 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 0.77 . . . . 1.0 110.357 -171.438 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 134.13 152.92 6.82 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.498 1.123 . . . . 1.0 111.015 -176.175 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -64.51 -31.06 72.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 0.775 . . . . 1.0 109.275 -176.504 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 34.0 t -103.43 12.27 35.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.16 . . . . 1.0 108.344 -173.747 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.3 t -106.45 123.29 47.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 1.0 108.317 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.1 150.06 38.98 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.516 1.135 . . . . 1.0 110.322 169.592 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 24.8 tp60 58.28 28.29 16.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 1.0 110.253 -176.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 10.3 m 63.92 24.77 13.77 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.48 1.113 . . . . 1.0 108.287 -179.529 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 56.4 mtmt -137.57 168.81 18.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 1.0 109.309 -175.935 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -83.25 138.02 33.77 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.181 . . . . 1.0 111.033 178.283 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.414 ' OG ' ' N ' ' A' ' 40' ' ' ARG . 20.9 t -83.22 -179.46 7.41 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.494 1.121 . . . . 1.0 110.019 179.584 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . 0.414 ' N ' ' OG ' ' A' ' 39' ' ' SER . 2.9 tmt_? -96.12 140.83 30.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 110.279 -161.085 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -53.46 114.97 1.7 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 1.0 109.323 -178.446 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 122.96 -25.3 6.46 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.514 1.134 . . . . 1.0 110.954 176.11 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.53 120.01 11.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 0.722 . . . . 1.0 109.336 -174.517 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.4 mp -57.56 120.23 3.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 1.0 109.383 -178.857 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 4.8 p -106.62 -16.23 14.57 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 1.0 108.275 -173.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 17.0 ttm180 -142.79 143.84 32.35 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.484 1.115 . . . . 1.0 110.318 178.603 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 17.5 mm -89.94 135.22 30.53 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 1.0 109.27 177.466 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 156.32 42.71 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.568 1.825 . . . . 1.0 110.967 172.29 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 8.9 ptm180 -146.43 28.79 1.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.069 . . . . 1.0 110.295 -175.671 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . -170.94 -130.09 1.19 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.53 1.144 . . . . 1.0 111.014 -179.275 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 5.0 t70 -102.56 13.53 34.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.528 0.781 . . . . 1.0 109.321 -179.754 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 12.2 ptm -91.27 156.28 43.81 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.483 1.114 . . . . 1.0 111.029 -178.29 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 152.29 40.48 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.52 1.8 . . . . 1.0 110.991 -179.127 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -61.53 121.36 12.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.575 1.172 . . . . 1.0 109.313 168.024 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 29.2 t0 -77.79 136.3 38.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 1.0 109.26 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.1 mtt180 -118.24 157.69 26.54 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.473 1.108 . . . . 1.0 110.303 -168.824 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 13.7 m -65.04 138.59 58.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 1.0 108.281 168.711 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 6.6 p -80.83 -28.99 35.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.586 1.179 . . . . 1.0 110.319 173.197 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 83.81 6.81 86.6 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.509 1.131 . . . . 1.0 111.047 -168.086 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -134.76 21.38 3.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.553 0.796 . . . . 1.0 110.326 178.191 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 3.3 m -149.7 142.28 24.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 1.0 110.019 -173.796 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -89.46 -23.06 22.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.481 1.113 . . . . 1.0 109.336 171.291 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -92.46 160.55 15.02 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.566 1.166 . . . . 1.0 109.366 176.841 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 4.8 t -84.15 114.93 57.61 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 1.0 108.321 165.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -83.09 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.419 1.747 . . . . 1.0 110.979 -176.058 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 63.2 ttm-85 -155.47 -53.96 0.09 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.562 1.164 . . . . 1.0 110.305 -169.73 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 53.3 t80 -165.35 157.53 15.26 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.598 1.186 . . . . 1.0 110.959 172.897 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 15.8 t-80 . . . . . 0 C--O 1.25 1.082 0 CA-C-O 116.963 -1.494 . . . . 1.0 109.617 173.572 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 N-CA-C 111.006 -0.837 . . . . 1.0 111.006 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 39.5 ttpt -69.53 140.79 53.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 0.8 . . . . 1.0 109.371 179.328 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -154.72 149.88 26.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 1.0 110.291 177.387 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 84.0 m -141.19 138.6 33.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.57 1.169 . . . . 1.0 108.282 -179.725 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.7 m-20 -82.24 -18.39 42.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.542 1.151 . . . . 1.0 109.275 177.199 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 22.8 m -124.3 148.14 47.64 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.518 1.136 . . . . 1.0 108.275 174.143 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 28.0 m -78.93 -29.41 44.13 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 1.0 109.96 176.312 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.4 m -109.19 143.29 27.38 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 1.0 110.017 -175.404 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.89 -22.59 14.92 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.486 1.782 . . . . 1.0 110.998 171.231 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 98.5 mt-10 -76.89 -15.3 59.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 1.0 110.314 179.777 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 30.2 t-20 -61.54 116.06 18.33 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 1.0 109.3 176.827 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.04 -12.71 21.44 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.444 1.76 . . . . 1.0 110.984 -167.61 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.6 m -72.87 -25.81 61.22 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 1.0 108.243 177.436 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.2 m -108.8 154.16 22.47 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.0 108.288 -179.569 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -90.41 147.04 23.69 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.44 1.088 . . . . 1.0 109.372 160.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.23 -32.67 72.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 1.0 109.291 -174.732 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.35 -42.75 68.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 1.086 . . . . 1.0 109.257 -173.616 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 81.1 p -87.34 -28.72 22.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.433 1.083 . . . . 1.0 110.38 -175.659 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER 69.95 23.37 5.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.167 . . . . 1.0 108.268 -176.156 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -146.23 156.93 43.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 1.0 109.296 -161.805 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 19.0 mt -59.56 133.1 55.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 1.0 109.224 -171.187 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.474 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 13.2 mtm180 -82.91 -58.87 0.41 Allowed Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 1.0 110.346 172.327 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.512 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.3 Cg_endo -75.04 -175.01 2.15 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.526 1.803 . . . . 1.0 111.043 -162.438 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.41 62.73 1.83 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.48 1.113 . . . . 1.0 111.025 166.742 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.512 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -113.58 166.49 11.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.415 0.715 . . . . 1.0 109.287 -165.662 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 64.3 mt-30 -105.35 -49.59 3.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 1.0 110.28 178.636 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 6.3 p -135.28 166.56 22.84 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.612 1.195 . . . . 1.0 108.284 -174.71 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -111.63 -18.95 7.66 Favored Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.469 1.105 . . . . 1.0 111.038 172.756 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 39.9 mt-10 -146.19 154.58 41.92 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.564 0.802 . . . . 1.0 110.303 -167.178 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 131.11 153.26 7.53 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.512 1.132 . . . . 1.0 110.999 179.887 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -64.85 -34.94 79.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 0.757 . . . . 1.0 109.345 -177.604 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.2 t -100.92 8.7 42.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.429 1.081 . . . . 1.0 108.329 -173.451 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 29.3 t -92.26 97.02 10.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 1.0 108.299 179.775 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 7.5 mp0 -115.73 137.98 51.56 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.509 1.13 . . . . 1.0 110.293 177.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 55.51 33.27 20.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 1.0 110.296 -175.375 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 12.5 m 66.96 22.54 10.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.565 1.165 . . . . 1.0 108.228 175.463 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 42.5 mtpt -141.18 164.62 29.75 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.441 1.088 . . . . 1.0 109.337 -174.377 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -82.18 108.12 15.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 1.0 111.047 -177.688 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -59.85 159.8 8.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.455 1.097 . . . . 1.0 110.006 -175.636 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 -75.94 149.09 37.75 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.524 1.14 . . . . 1.0 110.309 -175.531 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -64.92 129.52 40.04 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 1.0 109.271 -177.545 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 117.53 -27.9 7.39 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.432 1.082 . . . . 1.0 110.959 179.453 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 4.5 ttpt -71.29 137.94 48.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 0.781 . . . . 1.0 109.341 179.73 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 17.7 mm -71.88 119.68 18.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.439 1.087 . . . . 1.0 109.28 -171.197 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 25.3 p -93.14 -28.22 16.44 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.435 1.084 . . . . 1.0 108.29 -179.459 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 31.1 ttm105 -147.27 140.4 25.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.4 1.062 . . . . 1.0 110.341 -173.71 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 21.8 mm -82.85 135.66 45.28 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.578 1.173 . . . . 1.0 109.329 -179.736 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 152.92 41.44 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.538 1.809 . . . . 1.0 111.068 175.848 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -144.34 160.05 41.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 1.0 110.248 163.076 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 85.29 -109.09 3.27 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.531 1.145 . . . . 1.0 111.05 -174.644 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 41.4 t0 -144.15 28.46 1.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 1.0 109.276 168.637 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 6.3 ptt? -93.19 156.31 40.29 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 1.0 110.976 178.842 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 154.48 42.61 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.501 1.79 . . . . 1.0 111.013 -168.231 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -63.33 128.87 37.83 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.608 1.193 . . . . 1.0 109.314 169.759 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -84.06 130.47 34.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 1.138 . . . . 1.0 109.283 178.325 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.4 mtt180 -118.64 150.35 39.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 1.0 110.296 -166.732 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.3 m -61.53 157.24 17.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 1.0 108.299 -179.928 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 7.2 m -105.16 -11.01 16.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 1.0 110.422 -168.895 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 54.97 56.24 23.98 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.55 1.156 . . . . 1.0 110.987 -171.861 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -174.51 -46.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 0.732 . . . . 1.0 110.283 -158.847 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 35.4 p -134.39 143.78 47.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 1.0 110.048 -158.633 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -74.68 -37.68 62.61 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 1.0 109.337 179.404 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -91.14 152.68 20.49 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.496 1.123 . . . . 1.0 109.284 172.344 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -88.7 141.15 29.84 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.495 1.122 . . . . 1.0 108.288 176.831 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -76.96 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.46 1.769 . . . . 1.0 111.014 176.15 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 62.5 ttm-85 -168.91 -47.21 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 1.0 110.384 -162.484 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 87.9 t80 -162.11 145.4 11.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 1.0 110.992 164.294 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 48.9 t60 . . . . . 0 C--O 1.251 1.138 0 CA-C-O 116.995 -1.479 . . . . 1.0 109.625 -179.848 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 110.988 -0.845 . . . . 1.0 110.988 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.1 mttm 59.38 33.24 22.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.501 0.765 . . . . 1.0 109.297 176.81 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.9 pt-20 -84.7 -179.2 7.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.12 . . . . 1.0 110.221 178.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 70.9 m -131.18 136.29 48.16 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.439 1.087 . . . . 1.0 108.329 177.336 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 67.7 m-20 -81.08 -18.21 47.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 1.0 109.325 174.263 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 37.9 m -115.19 166.2 12.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 108.33 176.477 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 17.4 m -81.51 -21.24 38.75 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 1.0 109.974 176.061 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 71.4 m -133.34 147.96 67.02 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 109.976 -174.909 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -23.61 13.66 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.532 1.806 . . . . 1.0 111.045 171.66 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 33.2 mm-40 -76.27 -13.43 60.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 1.0 110.343 -179.663 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 14.2 t-20 -60.09 121.18 57.13 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 1.0 109.299 174.539 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -8.52 20.18 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.461 1.769 . . . . 1.0 111.013 -174.283 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 76.4 m -76.26 -19.67 58.1 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 1.0 108.326 174.113 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 9.1 m -114.43 148.62 37.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 1.0 108.228 -177.695 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -70.44 139.86 51.87 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.416 1.072 . . . . 1.0 109.282 159.739 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.11 -34.91 73.71 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 1.0 109.294 -169.574 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -80.84 -51.54 8.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 1.0 109.245 -169.669 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 6.2 p -86.13 -15.35 41.37 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.524 1.14 . . . . 1.0 110.414 -175.728 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 72.09 24.1 3.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 1.0 108.276 167.532 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.9 ttmt -138.41 158.71 43.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.614 1.196 . . . . 1.0 109.22 -166.578 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 74.0 mt -56.67 128.63 37.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.581 1.176 . . . . 1.0 109.308 -161.063 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.558 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.5 mtp180 -72.83 -61.42 1.6 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.417 1.073 . . . . 1.0 110.342 177.286 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.717 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.2 Cg_endo -75.03 -168.42 0.51 Allowed 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.465 1.771 . . . . 1.0 110.975 -169.835 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.46 65.24 3.42 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.493 1.12 . . . . 1.0 110.965 158.405 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.717 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -98.72 167.88 10.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.457 0.74 . . . . 1.0 109.326 -172.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.9 mt-30 -101.52 -44.24 5.66 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 1.0 110.379 172.229 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 11.3 p -144.2 168.29 20.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 1.0 108.305 -172.835 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -107.27 -46.51 1.07 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.493 1.121 . . . . 1.0 111.016 172.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 54.6 mm-40 -125.92 159.72 31.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 1.0 110.327 -167.527 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 128.08 149.75 7.13 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.537 1.148 . . . . 1.0 110.997 -176.261 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 62.7 mt -73.69 -20.19 60.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 0.77 . . . . 1.0 109.286 -174.602 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 16.7 t -105.56 4.65 30.62 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 1.0 108.324 -179.704 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 35.1 t -94.68 95.81 8.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 1.0 108.304 178.602 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 49.2 mm-40 -115.11 133.67 55.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.12 . . . . 1.0 110.292 -178.296 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 25.8 tp60 58.39 35.73 24.97 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.097 . . . . 1.0 110.213 -175.301 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 8.7 m 65.5 21.93 11.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 108.254 175.65 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 47.4 mtpt -141.68 165.26 27.97 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 1.0 109.293 -174.351 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 9.3 m-85 -76.79 119.37 20.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 1.0 111.035 178.668 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.3 t -64.32 163.59 12.73 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.541 1.151 . . . . 1.0 110.007 178.694 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -74.9 155.59 37.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 1.0 110.32 -176.065 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -64.43 136.32 56.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 1.0 109.369 178.771 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 94.98 -7.53 69.96 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.533 1.146 . . . . 1.0 111.064 170.381 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 37.2 ttmt -74.69 127.38 32.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 1.0 109.316 175.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -66.13 122.05 16.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.577 1.173 . . . . 1.0 109.27 -174.691 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.5 p -90.51 -34.93 15.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 1.0 108.341 -177.401 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.3 ttm105 -139.58 139.7 36.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.518 1.136 . . . . 1.0 110.31 -170.333 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.5 mp -82.51 135.26 46.76 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.405 1.065 . . . . 1.0 109.326 -178.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 137.25 21.35 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.536 1.809 . . . . 1.0 111.012 174.718 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 54.7 ttm-85 -74.46 87.28 2.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.595 1.185 . . . . 1.0 110.324 170.271 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 72.11 -85.98 0.48 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.539 1.149 . . . . 1.0 111.036 171.707 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -102.04 2.61 37.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.565 0.803 . . . . 1.0 109.247 -160.726 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 88.6 mtp -82.4 158.58 66.1 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 1.0 110.926 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 144.33 30.04 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.503 1.791 . . . . 1.0 110.916 165.774 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.2 p-10 -69.78 142.26 53.24 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.452 1.095 . . . . 1.0 109.357 176.013 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -91.44 140.91 29.31 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 1.0 109.251 175.764 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 99.3 mtt180 -122.99 154.43 38.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.112 . . . . 1.0 110.27 -164.706 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 5.2 m -74.88 155.14 37.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 1.0 108.342 170.808 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -102.74 -15.83 16.17 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.452 1.095 . . . . 1.0 110.453 179.143 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 76.82 3.11 79.27 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.564 1.165 . . . . 1.0 110.99 -169.787 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 31.5 mt-30 -127.04 6.44 6.54 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 0.788 . . . . 1.0 110.319 -170.006 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.4 m -144.49 144.46 31.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 1.0 110.025 -168.734 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -90.02 -41.41 11.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 1.0 109.246 175.262 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 24.9 m-20 -91.62 144.44 25.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 1.0 109.359 168.253 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 12.7 t -73.76 130.31 83.66 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.419 1.075 . . . . 1.0 108.317 -176.344 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -81.24 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.46 1.769 . . . . 1.0 111.009 170.096 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -168.11 -63.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 1.0 110.27 177.185 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 57.4 t80 -151.79 8.79 0.51 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.553 1.158 . . . . 1.0 111.031 -176.097 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.251 1.155 0 CA-C-O 116.979 -1.486 . . . . 1.0 109.575 -155.169 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 111.012 -0.835 . . . . 1.0 111.012 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 85.8 tttt -64.86 141.5 58.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 0.756 . . . . 1.0 109.258 177.133 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 95.4 mt-10 -92.65 129.55 38.54 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.401 1.063 . . . . 1.0 110.331 178.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.3 m -125.37 134.98 51.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.094 . . . . 1.0 108.292 175.256 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 77.6 m-20 -79.15 -24.82 43.02 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 1.0 109.281 167.905 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 62.4 m -107.17 170.39 7.98 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.586 1.179 . . . . 1.0 108.226 -178.017 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 65.5 m -92.95 -10.32 36.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 1.0 110.0 174.139 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.0 m -141.56 148.47 50.31 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.134 . . . . 1.0 109.962 -173.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.11 -26.02 11.14 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.511 1.795 . . . . 1.0 110.954 171.803 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 48.3 mt-10 -76.71 -14.78 59.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 1.097 . . . . 1.0 110.305 -179.281 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 25.0 t-20 -56.55 119.94 32.66 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 1.0 109.306 174.014 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -12.45 21.5 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.482 1.78 . . . . 1.0 111.025 -170.649 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 52.9 m -73.19 -25.84 60.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 1.0 108.334 175.474 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.6 m -106.92 155.31 19.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 1.0 108.326 179.731 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 14.9 t70 -86.26 150.6 24.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.541 1.151 . . . . 1.0 109.262 159.9 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.69 -33.08 73.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.552 1.157 . . . . 1.0 109.295 -174.834 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.96 -42.66 63.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.466 1.104 . . . . 1.0 109.32 -172.606 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 74.7 p -87.98 -30.13 20.24 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.483 1.114 . . . . 1.0 110.411 -175.209 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.7 t 69.07 15.57 8.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 1.0 108.338 -174.312 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 48.6 mtpt -137.71 162.67 33.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.534 1.146 . . . . 1.0 109.287 -168.259 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 17.9 mt -60.63 136.66 58.13 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 1.0 109.306 -163.648 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.461 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 15.1 mtm180 -84.71 -60.09 0.31 Allowed Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.501 1.126 . . . . 1.0 110.319 168.574 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.501 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.5 Cg_endo -74.99 -175.31 2.3 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.519 1.8 . . . . 1.0 111.031 -160.575 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.81 63.07 1.98 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.486 1.117 . . . . 1.0 110.974 166.411 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.501 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -113.18 166.04 11.82 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 0.788 . . . . 1.0 109.339 -166.634 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 61.6 mt-30 -101.0 -49.29 4.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.125 . . . . 1.0 110.281 177.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 5.7 p -139.22 166.39 24.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 1.0 108.355 -173.088 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.16 -34.18 2.39 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.512 1.133 . . . . 1.0 110.974 173.046 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -136.55 166.33 23.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 0.773 . . . . 1.0 110.289 -174.18 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 130.19 146.94 6.08 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.437 1.085 . . . . 1.0 110.956 -178.407 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 17.8 mt -64.8 -27.18 68.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 0.793 . . . . 1.0 109.281 -178.12 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 17.3 t -107.39 18.57 21.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 1.0 108.241 -176.356 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 24.0 t -107.99 124.13 49.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 1.0 108.243 176.522 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -147.08 152.07 37.91 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 1.0 110.258 168.287 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 7.4 tt0 60.1 25.38 14.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 1.0 110.292 -173.163 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 10.1 m 63.89 23.59 13.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 1.0 108.286 -177.554 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 87.6 mttt -135.69 165.84 24.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 1.0 109.3 -174.252 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -79.14 129.34 34.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.15 . . . . 1.0 111.007 177.606 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 40.4 t -76.53 -173.28 2.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.499 1.124 . . . . 1.0 109.932 -177.433 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 33.5 ptt85 -104.33 144.64 31.35 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.505 1.128 . . . . 1.0 110.282 -166.09 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -61.72 110.02 1.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.146 . . . . 1.0 109.366 -176.581 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 140.62 -34.95 1.92 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.41 1.069 . . . . 1.0 111.042 -178.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.65 122.73 17.06 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.528 0.781 . . . . 1.0 109.242 -175.856 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -59.9 115.68 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 1.0 109.306 -179.736 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 11.0 p -103.14 -17.14 15.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 1.0 108.352 -175.069 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 14.3 ttm-85 -136.21 132.76 36.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 110.36 173.531 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.2 mp -81.09 133.7 53.8 Favored Pre-proline 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.12 . . . . 1.0 109.253 171.822 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 144.49 30.02 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.426 1.751 . . . . 1.0 110.954 174.161 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ptt85 -122.71 29.48 6.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 1.0 110.29 -163.859 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.37 -101.17 0.2 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.484 1.115 . . . . 1.0 111.036 178.792 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.6 p-10 -102.5 5.81 39.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 0.758 . . . . 1.0 109.379 -169.614 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 1.9 mpt? -87.34 154.43 54.2 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 1.0 111.016 -173.923 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 157.18 42.5 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.508 1.793 . . . . 1.0 110.984 165.173 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 11.8 p-10 -71.18 129.16 38.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 1.0 109.277 172.92 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 55.3 t0 -82.07 132.94 35.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.457 1.098 . . . . 1.0 109.331 172.755 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.5 mtt180 -113.37 152.45 29.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.103 . . . . 1.0 110.321 -174.025 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.6 m -51.74 141.33 17.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 1.0 108.315 177.413 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -81.26 -34.28 32.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 1.0 110.403 172.544 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 82.33 8.78 85.86 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.445 1.091 . . . . 1.0 111.025 -171.843 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 42.5 mt-30 -135.16 19.17 3.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 0.78 . . . . 1.0 110.231 179.702 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 89.0 p -162.73 136.73 6.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.493 1.121 . . . . 1.0 110.033 -175.02 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -76.09 -22.71 55.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 1.0 109.349 179.345 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -104.02 153.47 20.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.464 1.103 . . . . 1.0 109.337 -176.641 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 3.5 t -78.48 129.14 75.48 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.569 1.168 . . . . 1.0 108.283 176.141 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 -82.38 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.204 0 O-C-N 124.426 1.75 . . . . 1.0 111.06 -179.699 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 3.5 tmt_? -171.27 -52.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 1.0 110.329 -177.069 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 89.4 t80 -165.53 149.37 8.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 1.0 111.023 164.062 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 47.1 t60 . . . . . 0 C--O 1.25 1.13 0 CA-C-O 116.958 -1.496 . . . . 1.0 109.591 -179.542 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 110.974 -0.85 . . . . 1.0 110.974 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.4 145.2 39.24 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.394 0.703 . . . . 1.0 109.275 177.658 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 17.7 mp0 -111.37 167.08 10.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 1.0 110.261 -177.485 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 76.6 m -116.21 126.51 53.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 1.0 108.259 -177.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 68.0 m-20 -74.39 -22.58 59.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 1.0 109.295 164.824 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 79.8 m -103.41 176.76 5.04 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 1.0 108.326 -179.633 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 13.4 m -88.46 -21.43 24.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 1.0 110.0 170.248 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 50.7 m -136.17 146.67 57.34 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.591 1.182 . . . . 1.0 110.003 -172.101 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -23.85 13.4 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.498 1.788 . . . . 1.0 110.965 168.656 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 21.8 mp0 -67.43 -22.03 65.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 1.138 . . . . 1.0 110.299 175.919 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 -58.73 118.61 30.15 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 1.0 109.314 178.499 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -7.11 18.89 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.62 1.853 . . . . 1.0 111.06 -175.83 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 71.8 m -74.99 -19.61 60.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 1.0 108.29 172.65 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 14.1 m -114.59 149.83 35.97 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.568 1.167 . . . . 1.0 108.319 -178.096 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 20.6 t70 -68.07 142.51 55.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 1.0 109.251 161.137 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.13 -34.9 75.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 1.0 109.287 -169.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.28 -52.4 6.6 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 1.0 109.335 -168.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 21.1 p -87.09 -16.14 36.43 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 1.0 110.401 -174.918 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.9 t 72.0 21.85 3.94 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.141 . . . . 1.0 108.275 168.212 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.6 ttmt -129.49 156.42 44.15 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 1.0 109.299 -168.182 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 67.2 mt -56.53 125.59 22.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.573 1.17 . . . . 1.0 109.302 -161.78 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.543 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 3.4 mtp180 -71.31 -60.49 2.67 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 1.0 110.307 178.503 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.678 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.4 Cg_endo -75.03 -170.34 0.77 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.472 1.775 . . . . 1.0 110.955 -171.366 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -78.22 65.36 3.34 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.479 1.112 . . . . 1.0 111.027 159.256 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.678 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -99.59 168.49 9.92 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 0.748 . . . . 1.0 109.368 -172.412 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 66.6 mt-30 -100.74 -46.82 5.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.112 . . . . 1.0 110.283 173.369 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 14.5 p -140.1 167.55 21.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 1.0 108.342 -173.615 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.29 -42.6 1.15 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.5 1.125 . . . . 1.0 110.996 173.907 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -129.68 166.53 19.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 0.754 . . . . 1.0 110.333 -173.276 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 124.22 151.86 8.24 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.499 1.124 . . . . 1.0 111.013 -175.013 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 27.6 mt -70.99 -28.57 64.53 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 0.758 . . . . 1.0 109.271 -174.703 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 27.7 m -100.11 9.17 43.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 1.0 108.274 -177.306 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 17.2 t -95.77 100.0 11.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 1.0 108.332 179.461 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.9 mp0 -119.8 132.8 55.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 1.0 110.246 179.256 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.423 HE21 ' NZ ' ' A' ' 37' ' ' LYS . 8.6 tt0 58.41 35.0 24.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 1.0 110.345 -175.687 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.2 m 66.41 22.38 10.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 1.0 108.24 175.604 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.423 ' NZ ' HE21 ' A' ' 35' ' ' GLN . 36.0 mtmm -142.77 165.06 28.4 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 1.0 109.344 -173.56 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 -78.35 119.46 21.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 1.0 111.002 -178.84 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -63.04 162.28 11.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.455 1.097 . . . . 1.0 109.954 -179.442 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 19.9 ptp180 -64.96 158.15 26.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 1.0 110.287 -174.478 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -68.39 133.34 48.54 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 1.0 109.311 174.919 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 95.57 4.64 60.59 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.432 1.082 . . . . 1.0 111.0 172.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.7 114.41 17.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 0.762 . . . . 1.0 109.264 172.686 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -62.19 120.61 8.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.182 . . . . 1.0 109.304 -177.836 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 7.3 p -104.59 -18.18 14.42 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 1.0 108.327 -172.905 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 27.9 ttp-105 -143.87 145.46 32.32 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.451 1.095 . . . . 1.0 110.284 176.312 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 3.5 mp -89.12 135.09 31.96 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 1.0 109.255 178.604 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 139.42 24.24 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.512 1.796 . . . . 1.0 111.024 176.168 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 47.5 ttt85 -90.58 91.83 8.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 1.0 110.257 165.264 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 72.63 -91.21 0.57 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.576 1.173 . . . . 1.0 111.035 170.194 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 30.8 t70 -99.83 2.39 43.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 0.752 . . . . 1.0 109.29 -149.319 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 11.8 ptp -111.8 158.54 36.34 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.538 1.149 . . . . 1.0 110.952 179.506 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 152.89 40.94 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.611 1.848 . . . . 1.0 110.947 -177.331 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -66.17 138.75 57.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 1.0 109.247 173.88 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -88.72 135.23 33.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.159 . . . . 1.0 109.339 178.084 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -119.54 151.08 39.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.155 . . . . 1.0 110.278 -168.405 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 99.6 m -69.97 145.81 51.58 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 1.0 108.339 163.435 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 66.5 p -98.51 -27.22 14.14 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 1.0 110.405 -174.593 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 87.01 -2.57 87.1 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.474 1.109 . . . . 1.0 110.985 -163.312 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 15.0 mm100 -129.66 17.38 5.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 0.75 . . . . 1.0 110.304 -174.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 37.5 t -154.35 142.99 20.81 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.42 1.075 . . . . 1.0 110.06 -179.703 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -92.28 -19.06 22.56 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.488 1.117 . . . . 1.0 109.266 177.467 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -108.67 143.5 37.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.56 1.162 . . . . 1.0 109.311 -178.835 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 39.0 t -63.62 104.25 0.49 Allowed Pre-proline 0 C--N 1.324 -0.536 0 O-C-N 124.496 1.122 . . . . 1.0 108.282 -176.672 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -80.09 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.509 1.794 . . . . 1.0 110.971 -167.549 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.02 -57.68 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.459 1.099 . . . . 1.0 110.329 -174.097 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 54.1 t80 -169.1 167.71 10.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 1.0 111.004 179.023 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.037 0 CA-C-O 116.99 -1.481 . . . . 1.0 109.575 164.213 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.936 0 N-CA-C 110.975 -0.85 . . . . 1.0 110.975 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 6.4 mptt 51.63 54.96 10.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 0.736 . . . . 1.0 109.293 -175.65 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -128.29 136.67 51.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 1.0 110.285 -173.594 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 79.3 m -135.85 138.69 42.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 108.255 -175.043 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 72.6 m-20 -81.09 -25.18 37.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 1.0 109.266 165.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 60.3 m -107.12 174.81 5.73 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.158 . . . . 1.0 108.267 -177.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 63.5 m -92.91 -12.52 30.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 1.0 110.055 177.279 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.6 m -144.42 145.93 30.87 Favored Pre-proline 0 C--N 1.326 -0.423 0 O-C-N 124.425 1.078 . . . . 1.0 109.961 -170.5 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -20.56 16.69 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.469 1.773 . . . . 1.0 110.994 168.59 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 4.3 mp0 -73.41 -17.25 61.29 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.409 1.068 . . . . 1.0 110.305 176.466 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 12.3 t-20 -60.45 123.71 74.97 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 1.0 109.326 176.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -9.79 20.93 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.552 1.817 . . . . 1.0 110.951 -170.526 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 56.6 m -80.37 -29.62 37.89 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 1.0 108.315 176.743 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.3 m -110.41 123.6 50.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 1.0 108.271 -173.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 12.0 t70 -59.58 145.76 43.23 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 1.0 109.327 167.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.64 -32.57 73.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 1.0 109.307 -172.321 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.84 -52.92 11.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 1.0 109.321 -171.812 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 47.4 p -86.61 -26.95 24.15 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 1.0 110.413 -172.673 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.7 t 69.51 23.06 6.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 1.0 108.325 -179.749 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.12 154.72 50.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 1.0 109.313 -167.308 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.429 ' HB3' ' HB3' ' A' ' 25' ' ' ALA . 23.7 mt -62.0 125.76 24.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 1.0 109.26 -166.198 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.552 ' CB ' ' HD3' ' A' ' 23' ' ' PRO . 7.3 mtm180 -70.23 -56.5 6.87 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 1.0 110.276 -171.585 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.675 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.6 Cg_endo -74.95 -173.86 1.72 Allowed 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.499 1.789 . . . . 1.0 111.047 176.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -73.64 62.69 1.93 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.516 1.135 . . . . 1.0 111.002 159.032 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.675 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -96.01 166.43 11.78 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.504 0.767 . . . . 1.0 109.231 -172.831 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 59.3 mt-30 -99.13 -53.25 3.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.566 1.166 . . . . 1.0 110.291 -176.498 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 12.0 p -136.15 168.56 19.16 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.449 1.093 . . . . 1.0 108.264 -176.763 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -117.78 -14.97 6.48 Favored Glycine 0 CA--C 1.529 0.919 0 O-C-N 124.476 1.11 . . . . 1.0 110.994 167.907 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 65.0 mm-40 -137.74 154.96 49.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 0.72 . . . . 1.0 110.363 -166.442 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 117.81 152.63 9.47 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.416 1.072 . . . . 1.0 110.971 -176.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -67.88 -31.1 70.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 0.755 . . . . 1.0 109.288 -173.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 43.9 t -99.7 10.18 41.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 1.0 108.296 -173.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 13.7 t -90.85 102.42 15.18 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.505 1.128 . . . . 1.0 108.281 179.306 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -129.39 137.24 50.81 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 1.0 110.327 -177.667 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 48.65 36.07 7.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 1.0 110.279 -166.706 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.7 m 65.77 22.58 11.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 1.0 108.246 173.18 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 53.0 mtmt -135.37 162.74 31.76 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.599 1.187 . . . . 1.0 109.289 -175.359 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -80.81 95.74 6.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 1.0 111.026 -179.085 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 t -59.58 158.67 9.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 1.0 109.986 -167.049 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 10.4 ptp180 -76.34 153.11 36.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.141 . . . . 1.0 110.355 -162.906 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -63.79 124.14 20.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 1.0 109.284 -173.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 114.42 -22.3 13.66 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.535 1.147 . . . . 1.0 111.001 175.642 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 18.2 ttmm -76.4 133.94 39.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 0.738 . . . . 1.0 109.351 -177.253 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -66.76 124.81 22.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 1.0 109.308 -165.81 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.1 p -89.41 -37.79 14.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 1.0 108.326 178.244 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.3 ttm105 -140.17 141.37 36.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.118 . . . . 1.0 110.282 -168.713 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.0 mm -85.61 134.06 40.68 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.562 1.164 . . . . 1.0 109.317 -179.504 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 166.27 29.56 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.539 1.81 . . . . 1.0 111.006 175.655 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 51.1 ptt85 -137.05 164.44 28.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.435 1.084 . . . . 1.0 110.337 164.467 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 71.98 -102.09 1.11 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.502 1.126 . . . . 1.0 111.007 -179.413 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 26.6 t70 -139.94 27.27 2.2 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 0.781 . . . . 1.0 109.305 171.104 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 60.3 mtt -67.66 155.77 90.56 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 1.0 110.971 179.802 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 147.22 33.48 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.54 1.811 . . . . 1.0 110.957 169.521 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 12.9 p-10 -70.08 135.06 48.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 1.0 109.264 173.177 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 37.4 m-20 -89.66 139.59 30.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 1.0 109.307 176.494 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -124.79 156.18 38.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.426 1.079 . . . . 1.0 110.29 -160.833 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.2 m -71.59 162.21 29.8 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 1.0 108.257 -178.706 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 2.4 m -105.89 -14.47 15.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.567 1.167 . . . . 1.0 110.397 -170.704 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 52.54 51.57 42.68 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.472 1.107 . . . . 1.0 111.022 -167.156 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 33.9 tt0 -166.33 -45.76 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 0.797 . . . . 1.0 110.273 -163.33 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.3 t -126.83 158.02 37.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 1.0 110.016 -170.662 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -78.17 -21.22 50.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 1.0 109.305 170.428 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -105.1 150.98 24.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 1.0 109.321 -176.284 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 1.9 t -90.07 130.53 42.01 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 1.0 108.334 179.453 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.98 -68.93 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.421 1.748 . . . . 1.0 110.972 171.762 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 5.2 ttt85 -168.66 -57.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.559 1.162 . . . . 1.0 110.275 -170.861 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 40.8 t80 -162.3 163.5 28.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 1.0 110.988 -169.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 31.5 t-80 . . . . . 0 C--O 1.25 1.13 0 CA-C-O 116.957 -1.497 . . . . 1.0 109.591 175.413 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.928 0 N-CA-C 111.028 -0.829 . . . . 1.0 111.028 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 50.52 43.16 27.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 0.765 . . . . 1.0 109.321 -172.021 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.3 tt0 -166.38 146.5 6.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 1.0 110.339 -165.933 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 74.4 m -131.46 133.75 45.48 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 1.0 108.287 167.301 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 84.5 m-20 -83.41 -17.42 42.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 1.0 109.269 170.76 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 82.1 m -111.82 167.79 10.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.545 1.153 . . . . 1.0 108.313 177.258 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 7.0 m -87.73 -26.33 22.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 1.0 110.057 171.443 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 74.6 m -123.22 149.42 57.5 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.575 1.172 . . . . 1.0 110.033 -174.616 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -26.83 10.53 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.537 1.809 . . . . 1.0 110.95 172.783 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 49.2 mt-10 -78.37 -12.95 60.04 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 1.0 110.266 -178.256 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . 0.412 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 31.8 t-20 -56.8 117.67 18.73 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 1.0 109.332 175.042 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . 0.412 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -75.06 -8.49 20.06 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.49 1.784 . . . . 1.0 111.016 -171.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 40.7 m -70.02 -29.66 66.77 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.105 . . . . 1.0 108.32 171.824 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 65.9 m -109.23 156.0 20.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.105 . . . . 1.0 108.325 -177.362 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -82.41 145.45 29.87 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.529 1.143 . . . . 1.0 109.32 157.781 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.18 -33.52 73.5 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 1.0 109.279 -174.731 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.8 -46.03 63.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 1.0 109.26 -172.558 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 81.6 p -89.4 -24.45 21.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.543 1.152 . . . . 1.0 110.375 -174.63 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.2 t 70.21 24.88 4.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.583 1.177 . . . . 1.0 108.292 -177.645 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -141.12 153.85 45.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 1.0 109.275 -160.649 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.9 mt -61.83 125.17 22.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 109.278 -170.148 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.469 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 5.0 mtp85 -75.44 -60.29 1.13 Allowed Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.583 1.177 . . . . 1.0 110.281 165.928 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.487 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.0 Cg_endo -75.09 -172.17 1.19 Allowed 'Trans proline' 0 C--N 1.359 1.129 0 O-C-N 124.565 1.824 . . . . 1.0 110.956 -153.83 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -75.78 65.66 2.51 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.478 1.111 . . . . 1.0 111.028 162.48 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.487 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -115.8 167.56 10.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 0.776 . . . . 1.0 109.313 -171.682 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 -101.56 -52.33 3.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 1.0 110.289 175.434 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 8.2 p -135.22 175.09 9.9 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.513 1.133 . . . . 1.0 108.272 -172.115 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -116.26 -48.06 0.49 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.513 1.133 . . . . 1.0 110.954 177.852 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -129.96 167.52 18.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 0.762 . . . . 1.0 110.293 -175.388 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 125.45 146.53 6.76 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.49 1.119 . . . . 1.0 111.055 -174.646 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 33.5 mt -59.98 -34.97 74.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 0.763 . . . . 1.0 109.318 -176.628 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.1 t -97.01 -0.36 47.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 1.0 108.29 -171.853 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 22.8 t -88.3 97.67 11.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 1.157 . . . . 1.0 108.273 178.41 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 4.6 mp0 -111.55 132.15 54.74 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 1.0 110.248 176.245 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 58.82 35.84 24.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 1.0 110.252 -179.755 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 7.2 m 66.07 20.07 11.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 1.0 108.281 176.93 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 64.9 mttm -136.76 163.09 31.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.584 1.177 . . . . 1.0 109.341 -174.322 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 8.9 m-85 -80.3 116.41 20.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.567 1.167 . . . . 1.0 110.997 179.054 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -65.75 161.91 19.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 1.0 109.992 -178.401 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 68.5 ttt-85 -73.86 141.38 46.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 1.0 110.271 -164.843 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -51.61 125.97 16.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 1.0 109.281 176.06 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 99.88 -13.59 60.6 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.43 1.081 . . . . 1.0 111.074 173.559 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 29.5 ttmt -73.99 145.97 44.2 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.474 0.749 . . . . 1.0 109.282 -179.422 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 16.3 mm -71.9 121.32 21.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 1.0 109.34 -174.613 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 28.3 p -95.34 -33.76 12.4 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 1.0 108.329 178.512 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . 0.506 HH22 HH21 ' A' ' 66' ' ' ARG . 19.8 ttp180 -138.31 150.14 46.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.142 . . . . 1.0 110.304 -169.129 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.6 mm -92.49 132.94 30.56 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.153 . . . . 1.0 109.316 174.446 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 136.44 20.54 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.402 1.738 . . . . 1.0 110.986 172.114 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 76.2 ttt-85 -81.76 91.36 6.47 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 1.0 110.318 169.35 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.34 -89.39 0.34 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.57 1.169 . . . . 1.0 111.038 176.199 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 18.2 p-10 -99.6 1.72 43.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 0.763 . . . . 1.0 109.361 -155.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 21.1 mtm -85.76 160.52 52.83 Favored Pre-proline 0 C--N 1.326 -0.445 0 O-C-N 124.526 1.141 . . . . 1.0 111.0 -178.023 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 145.01 30.93 Favored 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.475 1.776 . . . . 1.0 110.99 170.063 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 6.9 p-10 -70.74 121.93 18.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.436 1.085 . . . . 1.0 109.304 172.835 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 55.2 t0 -80.74 140.99 35.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 1.0 109.354 -176.121 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 96.6 mtt180 -127.55 147.97 50.34 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 1.0 110.305 -165.401 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 14.3 m -65.66 140.28 58.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 1.0 108.313 176.519 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -77.22 -30.89 54.86 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.507 1.129 . . . . 1.0 110.387 167.438 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 84.07 7.28 85.56 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.546 1.154 . . . . 1.0 111.006 -171.569 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 44.7 mm-40 -133.0 18.42 4.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 0.738 . . . . 1.0 110.306 176.785 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 1.6 m -143.87 137.97 28.29 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.13 . . . . 1.0 110.032 -174.563 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -81.16 -40.08 24.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 1.0 109.335 179.891 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -98.18 159.79 14.71 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.478 1.111 . . . . 1.0 109.26 167.113 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -83.48 144.08 45.54 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.51 1.131 . . . . 1.0 108.31 -177.551 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -82.03 0.0 OUTLIER 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.548 1.815 . . . . 1.0 110.969 172.69 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . 0.506 HH21 HH22 ' A' ' 46' ' ' ARG . 2.6 tpm_? -162.51 -59.31 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 1.0 110.264 -168.441 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . 0.407 ' CD2' ' O ' ' A' ' 67' ' ' TYR . 74.8 t80 -158.03 10.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 1.0 110.989 168.251 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 69.1 t60 . . . . . 0 C--O 1.249 1.072 0 CA-C-O 116.992 -1.48 . . . . 1.0 109.537 -153.3 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.957 0 N-CA-C 111.015 -0.834 . . . . 1.0 111.015 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -150.32 148.85 29.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.453 0.737 . . . . 1.0 109.248 170.635 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 mm-40 -132.6 172.17 12.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 1.0 110.326 176.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 78.6 m -128.97 136.1 49.89 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 1.0 108.264 178.843 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 75.3 m-20 -80.6 -17.88 49.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 109.301 174.071 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -114.73 168.4 9.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.137 . . . . 1.0 108.27 174.092 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 20.8 m -94.31 -24.52 17.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 1.0 109.988 173.336 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 m -110.9 143.69 28.8 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 1.0 110.002 -175.821 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -22.76 14.63 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.427 1.751 . . . . 1.0 111.028 172.886 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 46.5 mt-10 -83.75 -7.44 59.47 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 1.0 110.264 -176.856 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . 0.413 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 23.7 t-20 -63.24 122.71 77.23 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 1.0 109.341 -178.388 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . 0.413 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.5 Cg_endo -74.87 -14.44 21.47 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.479 1.778 . . . . 1.0 111.066 -172.047 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 38.0 m -69.14 -32.26 71.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.545 1.153 . . . . 1.0 108.317 174.592 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 33.3 m -105.23 143.15 33.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 1.0 108.3 -172.758 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 47.4 t0 -64.27 133.21 52.3 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 1.0 109.314 158.514 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.38 -33.73 76.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 1.0 109.303 -175.832 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.7 -59.74 2.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 1.0 109.282 -174.031 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 14.4 p -86.84 -12.58 47.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 1.0 110.424 -171.406 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.4 t 73.44 20.76 3.1 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.512 1.133 . . . . 1.0 108.357 167.652 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -134.95 159.76 40.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.566 1.166 . . . . 1.0 109.334 -167.429 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.2 mt -62.46 127.38 31.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 1.0 109.284 -172.545 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.452 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -75.89 -62.0 0.8 Allowed Pre-proline 0 C--N 1.324 -0.521 0 O-C-N 124.481 1.113 . . . . 1.0 110.31 164.15 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.452 ' CD ' ' N ' ' A' ' 22' ' ' ARG . 18.3 Cg_endo -74.92 -171.79 1.07 Allowed 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.438 1.757 . . . . 1.0 111.068 -151.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.67 64.55 0.85 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.486 1.116 . . . . 1.0 110.95 164.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -123.15 155.99 35.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 0.789 . . . . 1.0 109.338 -169.136 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.9 mm100 -105.57 -33.47 8.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.588 1.18 . . . . 1.0 110.316 -177.809 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 14.1 p -146.9 173.53 12.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 1.0 108.294 -176.686 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -114.84 -50.46 0.48 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.451 1.094 . . . . 1.0 110.955 173.21 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 36.3 mt-10 -132.28 166.13 22.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 0.771 . . . . 1.0 110.285 -171.65 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 125.5 148.77 7.32 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.461 1.101 . . . . 1.0 110.976 -171.707 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -56.36 -40.43 74.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 0.761 . . . . 1.0 109.308 -176.142 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 47.9 m -100.29 16.22 25.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 1.0 108.295 -170.341 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 27.4 t -102.59 113.92 27.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 1.0 108.32 174.609 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 62.4 mm-40 -133.94 141.93 47.51 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.451 1.094 . . . . 1.0 110.274 175.089 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 37.0 mt-30 55.73 33.6 21.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 1.0 110.271 -174.229 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 15.6 m 64.41 21.44 12.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.583 1.177 . . . . 1.0 108.359 176.13 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 51.5 mtpt -138.12 165.25 27.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.093 . . . . 1.0 109.318 -176.193 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 6.3 m-85 -75.6 137.38 40.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.157 . . . . 1.0 110.937 -179.367 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.2 t -71.68 162.98 28.61 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 1.0 110.015 -179.14 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 38.6 ptt180 -77.68 159.82 28.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 1.0 110.257 177.912 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.73 131.81 46.28 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 1.0 109.274 -178.594 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 99.85 -8.97 59.91 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.479 1.112 . . . . 1.0 111.033 166.569 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 25.4 ttpt -68.66 143.05 54.9 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.475 0.75 . . . . 1.0 109.288 177.861 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 17.5 mm -73.98 122.93 28.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.408 1.068 . . . . 1.0 109.284 -175.839 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 14.7 p -91.77 -37.39 13.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 1.0 108.246 179.539 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 33.1 ttm105 -145.49 141.07 27.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.394 1.059 . . . . 1.0 110.279 -169.728 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 23.7 mm -83.76 135.66 42.74 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 1.0 109.273 -178.169 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.96 138.26 22.89 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.479 1.779 . . . . 1.0 111.027 174.144 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 78.0 ttt180 -76.89 94.23 3.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 1.0 110.342 168.31 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.29 -89.02 0.33 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.454 1.096 . . . . 1.0 111.013 171.803 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 31.1 t70 -104.04 3.26 33.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.474 0.75 . . . . 1.0 109.294 -161.281 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 61.5 mtt -78.78 159.29 74.21 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 1.0 111.04 179.813 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 143.49 28.97 Favored 'Trans proline' 0 C--N 1.359 1.106 0 O-C-N 124.579 1.831 . . . . 1.0 110.99 169.164 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 13.5 p-10 -72.87 128.66 36.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.414 1.071 . . . . 1.0 109.265 174.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -88.34 142.56 27.63 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 1.0 109.322 -178.618 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 94.1 mtt180 -128.76 159.49 35.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.56 1.162 . . . . 1.0 110.258 -161.792 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 86.0 m -82.68 146.36 29.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 1.0 108.296 171.336 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 1.8 p -81.62 -25.59 35.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 1.0 110.368 177.713 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 73.4 19.55 79.69 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.549 1.156 . . . . 1.0 111.007 -160.121 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 2.9 tp-100 -142.42 26.66 1.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 0.752 . . . . 1.0 110.336 -178.792 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 47.3 t -163.17 157.91 21.09 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.582 1.176 . . . . 1.0 109.999 178.679 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -94.29 -15.71 24.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 1.0 109.31 170.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -118.59 140.34 50.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.47 1.106 . . . . 1.0 109.227 -177.875 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 9.2 t -70.53 125.53 92.02 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 1.0 108.351 -176.113 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.91 -69.28 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.488 1.783 . . . . 1.0 111.009 173.384 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.1 ttm180 -170.64 -55.24 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.533 1.145 . . . . 1.0 110.271 -174.79 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 30.3 t80 -158.46 166.49 32.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.475 1.109 . . . . 1.0 111.021 -175.634 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 86.4 t60 . . . . . 0 C--O 1.251 1.136 0 CA-C-O 117.003 -1.475 . . . . 1.0 109.528 176.479 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.971 0 N-CA-C 110.993 -0.843 . . . . 1.0 110.993 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 13.7 ptpt -62.24 143.14 57.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.46 0.741 . . . . 1.0 109.335 177.304 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 74.8 tt0 -156.85 140.5 15.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.565 1.166 . . . . 1.0 110.283 -179.655 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 80.3 m -141.24 136.17 31.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.378 1.049 . . . . 1.0 108.342 171.223 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 72.5 m-20 -85.84 -16.81 37.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 1.0 109.315 173.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.9 m -118.38 165.8 13.43 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.615 1.197 . . . . 1.0 108.27 176.395 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.2 m -91.7 -29.62 16.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.572 1.17 . . . . 1.0 109.982 171.665 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.2 m -111.53 145.55 32.84 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 1.0 109.986 -173.219 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -24.68 12.57 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.455 1.766 . . . . 1.0 111.016 170.803 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 49.7 mt-10 -78.09 -12.84 60.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.098 . . . . 1.0 110.3 -178.382 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 31.4 t-20 -59.29 118.57 31.53 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 1.0 109.346 175.359 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -14.19 21.27 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.578 1.83 . . . . 1.0 110.98 -170.239 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 61.8 m -73.54 -26.64 60.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 1.0 108.257 177.268 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 55.7 m -107.56 153.15 23.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.409 1.068 . . . . 1.0 108.243 -178.466 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.9 t70 -91.02 144.83 25.25 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.551 1.157 . . . . 1.0 109.261 160.497 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -68.8 -33.65 74.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 1.0 109.357 -171.86 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.32 -40.47 70.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 1.0 109.337 -170.929 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 7.4 p -94.72 -23.88 17.36 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 1.0 110.425 -176.017 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.7 t 71.61 17.84 5.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.153 . . . . 1.0 108.298 177.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.2 ttmt -137.6 162.04 34.84 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.107 . . . . 1.0 109.3 -167.025 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 16.8 mt -60.36 135.21 57.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 1.0 109.306 -170.625 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.454 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 11.6 mtm180 -84.27 -60.33 0.32 Allowed Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.497 1.123 . . . . 1.0 110.341 171.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.501 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.1 Cg_endo -75.03 -172.0 1.14 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.58 1.831 . . . . 1.0 111.013 -160.828 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.57 62.8 1.15 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.497 1.123 . . . . 1.0 110.935 166.805 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.501 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -116.09 159.71 21.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 1.0 109.315 -166.059 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.2 mm100 -110.47 -37.57 5.46 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 1.0 110.306 -177.633 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.9 p -137.91 165.18 27.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 1.0 108.331 -178.916 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -110.76 -21.29 6.84 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.507 1.129 . . . . 1.0 110.986 176.617 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 89.7 mt-10 -145.79 155.1 42.71 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.498 0.763 . . . . 1.0 110.271 -164.382 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 123.63 149.76 7.84 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.456 1.098 . . . . 1.0 110.998 -176.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -66.56 -32.96 74.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.433 0.725 . . . . 1.0 109.264 -178.392 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 42.7 t -98.06 8.77 44.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 1.0 108.263 -175.219 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 38.1 t -93.56 85.76 5.0 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.465 1.103 . . . . 1.0 108.286 177.863 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 38.2 mt-10 -115.09 128.81 56.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 1.0 110.321 -172.527 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 12.0 tt0 61.93 31.17 18.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 1.0 110.349 -164.552 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 26.7 m 65.44 25.64 11.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.443 1.09 . . . . 1.0 108.331 174.241 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 46.3 mtpt -141.88 162.7 34.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 1.0 109.334 -172.82 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 11.7 m-85 -79.93 99.1 7.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 1.0 111.005 -176.516 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.4 t -71.6 161.72 30.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.11 . . . . 1.0 110.027 -170.461 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 18.2 ptt-85 -95.19 159.0 15.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 1.149 . . . . 1.0 110.323 -156.425 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.03 116.87 5.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.551 1.157 . . . . 1.0 109.311 -170.714 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 113.27 -14.84 23.1 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.535 1.147 . . . . 1.0 110.952 173.12 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 28.5 ttmt -79.35 137.63 37.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 0.768 . . . . 1.0 109.295 173.809 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -72.53 126.87 33.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 1.0 109.248 -166.912 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 30.2 p -89.03 -37.08 15.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 1.0 108.337 179.34 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 30.8 ttp-105 -144.17 143.28 31.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.553 1.158 . . . . 1.0 110.344 -172.36 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.444 HG23 ' HD2' ' A' ' 48' ' ' PRO . 3.2 mp -91.52 136.71 26.42 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.44 1.087 . . . . 1.0 109.257 -175.065 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . 0.444 ' HD2' HG23 ' A' ' 47' ' ' ILE . 18.6 Cg_endo -74.92 176.98 9.17 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.487 1.783 . . . . 1.0 111.034 178.241 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 25.6 ptt-85 -130.2 29.05 4.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 1.0 110.285 -167.644 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 159.77 -122.2 1.11 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.155 . . . . 1.0 111.074 179.432 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 34.3 p-10 -93.56 4.68 53.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 0.752 . . . . 1.0 109.288 -179.535 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 53.4 mmm -68.65 154.8 94.17 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 1.0 111.005 177.815 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 143.91 29.86 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.459 1.768 . . . . 1.0 111.006 -179.831 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.1 p-10 -71.07 139.32 50.35 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 1.0 109.326 176.134 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -87.75 142.13 28.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 1.0 109.334 177.896 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.9 mtt180 -125.9 157.16 38.39 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.564 1.165 . . . . 1.0 110.312 -161.338 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.3 m -78.16 171.67 14.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 1.0 108.346 -177.815 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 4.1 m -106.13 -19.65 13.65 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.555 1.16 . . . . 1.0 110.385 -165.358 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 59.33 51.66 57.8 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.502 1.126 . . . . 1.0 110.996 -162.732 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -169.25 -49.62 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.498 0.763 . . . . 1.0 110.28 -164.699 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 16.4 m -126.29 163.24 23.65 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.129 . . . . 1.0 110.042 -151.847 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -97.37 -32.63 11.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.127 . . . . 1.0 109.335 173.819 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 10.3 p-10 -86.24 144.59 27.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 1.0 109.251 171.436 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 8.3 t -86.3 134.33 38.66 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.418 1.074 . . . . 1.0 108.292 178.325 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.88 -76.58 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.442 1.759 . . . . 1.0 111.087 166.652 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 1.1 tmt_? -165.16 -60.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 1.0 110.312 175.242 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -147.32 161.39 41.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 1.0 110.954 -170.176 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.25 1.099 0 CA-C-O 117.033 -1.461 . . . . 1.0 109.623 175.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.982 -0.847 . . . . 1.0 110.982 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 36.9 mmtm -75.06 118.53 18.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 0.764 . . . . 1.0 109.373 166.75 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.4 mm-40 -97.49 118.68 34.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 1.0 110.33 -170.405 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 85.6 m -85.21 132.35 34.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.095 . . . . 1.0 108.261 -171.688 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 79.2 m-20 -81.93 -10.49 59.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.452 1.095 . . . . 1.0 109.274 179.048 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 59.4 m -127.13 164.3 21.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 1.0 108.277 171.524 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.4 m -87.0 -33.51 19.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 1.0 109.945 169.354 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 75.0 m -108.39 144.1 28.8 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 1.0 110.007 -170.591 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -23.83 13.33 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.531 1.806 . . . . 1.0 110.975 171.524 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 98.6 mt-10 -75.74 -17.77 59.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.161 . . . . 1.0 110.239 -179.448 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . 0.4 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 34.3 t-20 -60.22 115.46 13.37 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 1.0 109.256 176.787 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . 0.4 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.2 Cg_endo -75.05 -5.35 16.66 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.589 1.836 . . . . 1.0 110.981 -170.804 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . 0.421 ' O ' ' HA ' ' A' ' 21' ' ' LEU . 34.3 m -73.7 -31.23 63.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 1.0 108.326 172.634 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 93.3 m -115.05 145.36 42.38 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.553 1.158 . . . . 1.0 108.332 -174.838 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -83.81 152.51 24.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.439 1.087 . . . . 1.0 109.313 164.834 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.03 -34.98 73.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 1.0 109.326 -178.181 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.86 -39.08 69.94 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.434 1.084 . . . . 1.0 109.241 -172.162 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 77.7 p -87.42 -30.41 20.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 1.0 110.433 -178.156 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 1.1 t 69.68 16.66 7.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 1.0 108.263 -172.379 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 31.6 mtmt -148.37 164.7 33.31 Favored 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.553 1.158 . . . . 1.0 109.312 -162.401 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.421 ' HA ' ' O ' ' A' ' 13' ' ' CYS . 12.8 mt -62.11 132.12 51.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 1.0 109.312 -163.55 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.439 ' HB2' ' HD3' ' A' ' 23' ' ' PRO . 0.0 OUTLIER -77.99 -66.95 0.28 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 1.0 110.315 162.118 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.506 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.4 Cg_endo -74.95 -168.83 0.55 Allowed 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.457 1.767 . . . . 1.0 111.025 -146.504 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -70.18 64.16 0.75 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.464 1.103 . . . . 1.0 111.026 163.333 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.506 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -122.18 161.29 23.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 0.777 . . . . 1.0 109.302 -168.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 15.8 mm100 -111.54 -39.25 4.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.47 1.106 . . . . 1.0 110.308 -179.377 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 19.8 p -135.08 163.26 30.3 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 1.0 108.257 -177.323 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.13 -40.45 2.1 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.453 1.095 . . . . 1.0 111.027 177.221 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 84.0 mt-10 -138.67 158.71 43.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 0.762 . . . . 1.0 110.351 -173.888 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 147.28 170.23 15.36 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.551 1.157 . . . . 1.0 110.983 176.111 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -76.53 -32.09 58.04 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 0.742 . . . . 1.0 109.279 179.369 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 51.4 t -104.24 5.86 35.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 1.0 108.332 -174.795 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 37.8 t -91.9 91.03 7.71 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.552 1.157 . . . . 1.0 108.347 -174.076 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 20.7 mt-10 -115.41 138.0 51.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 1.0 110.361 -179.509 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 55.97 32.23 19.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.0 110.287 -170.826 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 24.8 m 64.19 27.41 13.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 1.0 108.261 176.117 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 53.8 mtmt -141.04 153.52 45.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.411 1.069 . . . . 1.0 109.253 -176.434 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . 0.409 ' CE1' ' HB2' ' A' ' 62' ' ' ALA . 95.0 m-85 -67.37 105.62 1.84 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 1.0 111.011 173.513 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.1 t -69.92 164.6 23.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 1.141 . . . . 1.0 109.954 -171.134 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 25.0 mmt85 -76.41 138.69 40.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.354 -162.48 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -62.07 119.37 8.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.485 1.116 . . . . 1.0 109.279 -172.005 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 125.24 -31.32 4.28 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.52 1.138 . . . . 1.0 110.982 -175.29 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.53 132.14 45.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.443 0.731 . . . . 1.0 109.241 179.592 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.7 mp -63.33 123.15 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.398 1.061 . . . . 1.0 109.303 -173.005 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 6.9 p -92.92 -35.15 13.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 1.0 108.273 177.781 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 18.1 ttm180 -138.32 141.57 39.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.623 1.202 . . . . 1.0 110.294 -164.734 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 21.5 mm -88.7 133.53 35.78 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 1.0 109.258 177.757 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.91 -178.49 4.18 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.483 1.781 . . . . 1.0 110.961 175.315 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 50.4 ptt85 -141.91 162.43 35.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 1.0 110.336 164.663 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 71.44 -102.56 1.12 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.522 1.139 . . . . 1.0 110.988 -179.059 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 21.6 t70 -140.44 26.18 2.17 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.528 0.781 . . . . 1.0 109.247 170.826 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 25.9 mmt -70.95 157.24 90.76 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 1.0 111.039 -179.319 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 145.85 32.2 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.474 1.776 . . . . 1.0 111.006 177.621 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 5.3 p-10 -69.98 144.92 52.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 1.0 109.314 175.711 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 48.6 t0 -88.08 145.05 26.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 1.0 109.339 172.073 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.6 mtt180 -126.83 150.4 49.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.122 . . . . 1.0 110.33 -167.793 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -59.68 157.66 11.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 108.366 -172.848 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 21.7 m -103.06 -14.19 16.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 1.0 110.37 -175.862 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 64.02 37.47 94.64 Favored Glycine 0 CA--C 1.531 1.082 0 O-C-N 124.589 1.18 . . . . 1.0 110.983 -178.821 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 6.3 tm0? -166.79 -49.51 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 0.772 . . . . 1.0 110.341 -170.054 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 6.7 t -118.57 149.9 40.56 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.543 1.152 . . . . 1.0 110.004 -167.117 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.409 ' HB2' ' CE1' ' A' ' 38' ' ' PHE . . . -93.37 -35.55 12.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.497 1.123 . . . . 1.0 109.26 -163.748 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 14.7 p-10 -69.0 148.91 49.41 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 1.0 109.336 155.169 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.19 141.91 24.22 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 1.0 108.242 168.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 -79.03 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.218 0 O-C-N 124.519 1.8 . . . . 1.0 110.942 174.012 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 22.0 tpp85 -163.12 -50.93 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.571 1.169 . . . . 1.0 110.262 -164.514 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 28.7 t80 -161.27 163.37 30.97 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.584 1.177 . . . . 1.0 110.96 171.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.056 0 CA-C-O 117.046 -1.454 . . . . 1.0 109.579 171.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.018 -0.833 . . . . 1.0 111.018 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 14.0 mptt -89.7 11.38 20.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 0.744 . . . . 1.0 109.331 160.745 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -151.72 155.17 37.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 1.0 110.32 168.938 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 72.0 m -126.17 142.63 51.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.396 1.06 . . . . 1.0 108.343 170.161 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 10.1 m-20 -83.17 -18.08 40.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 1.0 109.247 176.492 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 38.0 m -124.11 152.55 42.61 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.47 1.106 . . . . 1.0 108.29 174.682 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 6.2 m -91.0 -19.98 22.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 1.0 109.972 175.851 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 72.0 m -110.63 143.48 28.27 Favored Pre-proline 0 C--N 1.326 -0.425 0 O-C-N 124.556 1.16 . . . . 1.0 109.986 -179.513 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -24.06 13.15 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.455 1.766 . . . . 1.0 111.038 170.773 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -71.41 -22.5 61.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 1.0 110.347 -179.708 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . 0.41 ' HA ' ' HD3' ' A' ' 12' ' ' PRO . 33.3 t-20 -58.51 116.39 14.95 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.48 1.113 . . . . 1.0 109.272 -177.462 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . 0.41 ' HD3' ' HA ' ' A' ' 11' ' ' ASN . 18.3 Cg_endo -75.04 -11.97 21.41 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.469 1.773 . . . . 1.0 111.04 -170.705 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.9 m -70.05 -27.67 64.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.153 . . . . 1.0 108.275 176.631 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 60.4 m -110.72 151.62 27.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.537 1.148 . . . . 1.0 108.31 -174.593 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.7 t70 -65.6 139.77 58.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 1.0 109.315 160.593 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -65.91 -34.14 77.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 1.0 109.268 -168.456 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -84.83 -52.49 5.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 1.0 109.285 -170.824 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.5 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 5.0 p -92.07 -2.68 56.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.117 . . . . 1.0 110.371 -170.8 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.5 ' SG ' ' O ' ' A' ' 18' ' ' THR . 31.7 p 54.17 32.48 16.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 1.0 108.288 165.562 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.21 154.5 48.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 1.0 109.276 -177.842 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 20.0 mt -59.97 133.63 56.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 1.0 109.32 -169.848 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.458 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 9.0 mtm180 -83.88 -60.04 0.34 Allowed Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 1.0 110.247 171.18 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.522 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.1 Cg_endo -75.02 -172.37 1.24 Allowed 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.544 1.812 . . . . 1.0 110.999 -161.394 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.94 63.89 1.59 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.489 1.118 . . . . 1.0 110.996 163.914 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.522 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -110.52 163.18 13.96 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.499 0.764 . . . . 1.0 109.253 -170.125 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.4 mt-30 -101.92 -47.24 4.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 1.0 110.257 175.392 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.7 p -138.12 164.94 27.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 1.0 108.293 -172.596 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -108.21 -31.71 3.46 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.539 1.149 . . . . 1.0 111.036 176.266 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 45.0 mt-10 -142.04 161.67 37.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 0.755 . . . . 1.0 110.307 -172.176 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 129.15 150.76 7.19 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.435 1.084 . . . . 1.0 111.011 -176.455 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 95.1 mt -63.8 -35.83 81.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 0.794 . . . . 1.0 109.303 -177.069 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . 0.538 ' SG ' ' SG ' ' A' ' 45' ' ' CYS . 66.2 m -94.42 3.08 55.63 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 1.0 108.329 -173.012 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 23.7 t -91.38 95.53 10.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 1.0 108.314 -175.631 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 36.4 mt-10 -112.69 134.07 54.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 110.265 179.692 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 36.0 mt-30 55.77 36.01 26.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.139 . . . . 1.0 110.304 -175.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 11.4 m 66.12 19.55 11.14 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 1.0 108.345 175.47 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 52.6 mtmt -137.44 167.1 22.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 1.0 109.314 -177.103 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -78.0 131.54 37.42 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.571 1.169 . . . . 1.0 110.994 179.276 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 18.2 p -60.38 167.55 2.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 1.0 109.985 -177.559 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 7.2 ppt_? -71.51 161.18 31.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 1.0 110.237 167.595 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -80.99 124.45 29.16 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.497 1.123 . . . . 1.0 109.308 -172.379 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 106.87 -2.77 35.84 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.454 1.096 . . . . 1.0 111.01 176.118 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 9.2 tppt? -65.33 121.19 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 0.733 . . . . 1.0 109.322 173.498 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 1.5 mp -62.05 123.52 14.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.607 1.192 . . . . 1.0 109.303 177.598 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . 0.993 ' SG ' ' SG ' ' A' ' 57' ' ' CYS . 7.0 m -85.02 -44.28 13.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 1.0 108.28 172.819 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 36.3 ttm105 -139.87 136.16 33.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 1.0 110.305 -157.799 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 20.3 mm -82.8 133.73 48.42 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 1.0 109.249 -177.055 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 174.54 12.61 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.454 1.765 . . . . 1.0 110.998 175.335 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 50.6 ptt85 -138.73 162.18 35.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 1.0 110.374 163.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 70.86 -103.02 1.13 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.487 1.117 . . . . 1.0 111.025 -178.768 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -139.27 27.24 2.34 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.534 0.785 . . . . 1.0 109.33 171.335 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 64.5 mmm -70.35 157.12 90.72 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 1.0 110.992 179.619 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 144.17 30.21 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.498 1.789 . . . . 1.0 111.007 177.592 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 8.6 p-10 -71.4 135.2 47.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 1.0 109.344 174.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -83.54 131.74 34.97 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.525 1.141 . . . . 1.0 109.257 -179.519 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 97.3 mtt180 -126.06 146.04 50.07 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.098 . . . . 1.0 110.334 -166.805 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . 0.993 ' SG ' ' SG ' ' A' ' 45' ' ' CYS . 80.7 m -75.01 144.66 42.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 108.27 174.879 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 7.3 p -86.29 -25.12 25.65 Favored 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.495 1.122 . . . . 1.0 110.387 173.009 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 80.1 6.3 89.23 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.556 1.16 . . . . 1.0 110.98 -167.441 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 51.4 mt-30 -113.6 4.66 16.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 0.779 . . . . 1.0 110.32 -179.303 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 59.3 p -154.5 132.06 11.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 1.0 109.989 -170.794 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -75.53 -24.2 56.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 1.0 109.333 -176.674 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 50.1 t0 -96.97 161.45 13.83 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 1.0 109.281 165.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -87.97 133.24 37.76 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 1.0 108.3 178.891 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -73.58 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.586 1.835 . . . . 1.0 111.006 176.488 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 43.8 ttm180 -169.41 -53.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 1.0 110.306 -165.858 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 41.9 t80 -165.2 166.66 18.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 1.0 110.951 -178.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 86.2 t60 . . . . . 0 C--O 1.249 1.035 0 CA-C-O 116.966 -1.492 . . . . 1.0 109.597 176.031 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.002 -0.839 . . . . 1.0 111.002 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -57.56 132.6 53.68 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 0.757 . . . . 1.0 109.305 164.623 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -150.65 158.08 43.73 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.565 1.166 . . . . 1.0 110.292 -166.59 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 72.0 m -139.05 138.13 36.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 1.0 108.311 178.415 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 88.4 m-20 -76.7 -21.99 54.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 1.0 109.246 177.828 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' CYS . . . . . . . . . . . . . 39.4 m -121.84 157.73 30.46 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.533 1.146 . . . . 1.0 108.293 176.401 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 2.5 m -87.72 -29.28 21.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 1.0 110.04 175.873 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.8 m -109.36 145.15 31.26 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.53 1.144 . . . . 1.0 110.023 -173.275 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.94 -22.45 14.94 Favored 'Trans proline' 0 C--N 1.359 1.099 0 O-C-N 124.451 1.764 . . . . 1.0 111.017 171.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 29.1 mm-40 -80.48 -11.81 59.63 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.145 . . . . 1.0 110.373 -177.877 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . . 26.6 t-20 -62.07 116.79 24.03 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 1.0 109.314 177.56 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -13.26 21.63 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.473 1.775 . . . . 1.0 110.997 -168.446 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' CYS . . . . . . . . . . . . . 59.2 m -74.27 -25.24 59.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 1.0 108.341 177.869 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 21.0 m -109.36 149.34 29.64 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 1.0 108.302 -174.124 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 17.5 t70 -65.38 139.64 58.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 1.0 109.333 161.5 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.99 -35.46 80.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 1.0 109.329 -169.215 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.89 -42.93 15.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 1.0 109.336 -169.187 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.491 ' O ' ' SG ' ' A' ' 19' ' ' CYS . 2.6 p -103.9 -1.65 27.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.084 . . . . 1.0 110.436 -170.411 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . 0.491 ' SG ' ' O ' ' A' ' 18' ' ' THR . 30.4 p 53.89 32.68 15.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 1.0 108.27 164.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.41 153.15 51.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 1.0 109.269 -177.448 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 13.4 mt -62.4 132.61 53.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 1.0 109.372 -168.572 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . 0.482 ' N ' ' CD ' ' A' ' 23' ' ' PRO . 11.7 mtm180 -81.77 -58.1 0.49 Allowed Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 1.0 110.332 173.298 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' PRO . . . . . 0.499 ' HG2' ' HB2' ' A' ' 25' ' ' ALA . 18.4 Cg_endo -74.94 -175.07 2.17 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.451 1.764 . . . . 1.0 110.986 -163.117 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -72.95 62.92 1.64 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.491 1.119 . . . . 1.0 110.991 167.023 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.499 ' HB2' ' HG2' ' A' ' 23' ' ' PRO . . . -113.75 163.68 14.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 0.753 . . . . 1.0 109.322 -165.143 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 69.1 mt-30 -103.78 -46.35 4.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 1.0 110.261 177.238 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 7.9 p -139.93 164.55 29.69 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.416 1.073 . . . . 1.0 108.302 -171.908 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.78 -15.78 8.44 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.117 . . . . 1.0 111.026 174.08 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 91.7 mt-10 -147.61 155.21 41.58 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.433 0.725 . . . . 1.0 110.329 -166.27 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . 123.74 150.99 8.1 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.598 1.187 . . . . 1.0 111.056 -179.158 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -67.51 -29.44 68.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 0.767 . . . . 1.0 109.352 -174.01 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.7 t -101.12 8.47 42.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 1.0 108.273 -175.01 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' CYS . . . . . . . . . . . . . 33.3 t -94.4 107.32 19.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 1.0 108.246 179.676 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' GLU . . . . . . . . . . . . . 38.0 mt-10 -129.46 137.67 50.99 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.577 1.173 . . . . 1.0 110.315 -179.4 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 56.04 33.54 22.06 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.431 1.082 . . . . 1.0 110.295 -171.632 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' CYS . . . . . . . . . . . . . 17.2 m 64.6 23.9 12.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 1.0 108.244 175.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 42.3 mtpt -140.35 168.12 20.55 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.109 . . . . 1.0 109.322 -176.205 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -79.57 117.68 20.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 1.0 111.02 178.145 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.2 t -68.71 167.41 15.34 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 1.0 110.001 177.54 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.55 153.78 21.13 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 1.0 110.281 -172.872 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -58.93 130.8 48.77 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 1.0 109.251 -179.011 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 108.78 -24.96 20.56 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 1.0 111.038 174.073 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.8 135.91 53.33 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 0.76 . . . . 1.0 109.315 -177.813 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' ILE . . . . . . . . . . . . . 19.2 mm -64.46 117.62 5.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 1.0 109.254 -173.925 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 26.5 p -92.31 -31.63 15.3 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.427 1.079 . . . . 1.0 108.339 -179.505 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' ARG . . . . . . . . . . . . . 22.0 ttm105 -140.11 140.94 36.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 1.0 110.295 -174.306 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . . . . . . . . . 11.3 mm -84.96 134.63 40.97 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 1.0 109.327 175.768 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 140.85 25.83 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.402 1.738 . . . . 1.0 111.003 174.899 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' ARG . . . . . . . . . . . . . 67.5 ttt-85 -91.9 118.42 30.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 1.0 110.359 161.759 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' GLY . . . . . . . . . . . . . . . 80.05 -130.21 9.64 Favored Glycine 0 CA--C 1.531 1.083 0 O-C-N 124.469 1.106 . . . . 1.0 111.005 174.441 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 4.8 t70 -106.35 10.47 31.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.581 0.812 . . . . 1.0 109.3 -165.253 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 16.4 ptm -81.51 157.37 70.13 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 1.0 110.973 174.639 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.84 34.51 Favored 'Trans proline' 0 C--N 1.359 1.101 0 O-C-N 124.562 1.822 . . . . 1.0 110.985 -169.9 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' ASP . . . . . . . . . . . . . 3.7 p-10 -69.05 135.76 51.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 1.0 109.342 172.303 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 20.7 t0 -86.65 142.0 28.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.436 1.085 . . . . 1.0 109.329 177.33 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' ARG . . . . . . . . . . . . . 98.4 mtt180 -125.25 148.24 48.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 1.0 110.26 -165.098 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' CYS . . . . . . . . . . . . . 1.2 m -63.37 145.14 56.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.102 . . . . 1.0 108.341 -175.829 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 1.2 m -86.56 -22.53 26.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 1.0 110.373 179.858 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . 69.81 14.04 69.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.504 1.127 . . . . 1.0 110.994 -174.113 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -136.93 13.21 3.12 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 0.775 . . . . 1.0 110.273 -170.244 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' SER . . . . . . . . . . . . . 30.9 t -168.74 151.68 5.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 1.0 110.033 -166.12 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . . . . . . . . . . . -80.09 -20.73 44.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.092 . . . . 1.0 109.239 174.287 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -123.18 154.38 38.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 1.0 109.269 -173.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -91.76 142.44 26.63 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 1.0 108.366 -172.669 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.86 -76.67 0.01 OUTLIER 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.482 1.78 . . . . 1.0 111.0 174.459 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 5.9 tmm_? -165.36 -49.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.448 1.093 . . . . 1.0 110.284 -166.605 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . . . . . . . . . 69.9 t80 -155.81 140.74 17.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 1.0 110.929 161.354 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' HIS . . . . . . . . . . . . . 82.1 t60 . . . . . 0 C--O 1.249 1.066 0 CA-C-O 116.989 -1.482 . . . . 1.0 109.615 -172.668 . . . . . . . . 0 0 . 1 stop_ save_