data_1b3i_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 1b3i _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.437 ' N ' ' OD2' ' A' ' 27' ' ' ASP . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.4 m -57.61 126.8 28.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.135 . . . . 0.0 110.038 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . 0.469 HG21 ' CD1' ' A' ' 21' ' ' LEU . 4.9 m -122.42 177.16 3.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.277 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 6.3 pt20 -142.96 150.85 40.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.312 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.454 ' N ' ' O ' ' A' ' 30' ' ' GLU . 9.0 mm -115.35 112.15 38.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.285 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.507 ' CG ' ' CG1' ' A' ' 32' ' ' VAL . 22.8 mttt -92.73 133.45 36.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.501 1.125 . . . . 0.0 109.34 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.563 ' HE1' ' CD1' ' A' ' 67' ' ' PHE . 0.0 OUTLIER -105.68 97.02 6.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 111.0 -179.95 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . 118.07 144.48 7.63 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.533 1.146 . . . . 0.0 110.992 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.426 HG23 ' CD1' ' A' ' 15' ' ' LEU . 2.3 p -108.06 160.65 15.63 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 0.747 . . . . 0.0 110.428 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 45.7 t0 -59.77 -15.96 24.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 13' ' ' ALA . 8.7 mttt -90.62 39.68 0.99 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER 38.26 29.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 111.021 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 11' ' ' LYS . . . -104.86 117.71 58.09 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . 0.469 ' CA ' HG12 ' A' ' 36' ' ' VAL . 18.1 Cg_endo -75.02 97.65 1.1 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.475 1.776 . . . . 0.0 111.0 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.426 ' CD1' HG23 ' A' ' 9' ' ' THR . 2.0 pp -150.8 151.25 32.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 5.4 m-85 -77.36 126.2 30.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.976 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.498 ' HA ' ' C ' ' A' ' 18' ' ' PRO . 21.4 tt0 -130.46 134.88 26.58 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.102 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' PRO . . . . . 0.498 ' C ' ' HA ' ' A' ' 17' ' ' GLU . 18.2 Cg_endo -75.07 140.96 70.14 Favored 'Cis proline' 0 C--N 1.36 1.165 0 C-N-CA 120.993 -2.503 . . . . 0.0 110.972 0.095 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 18.4 tttt -40.17 -40.1 1.04 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -120.15 146.33 46.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.428 1.08 . . . . 0.0 109.287 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.469 ' CD1' HG21 ' A' ' 3' ' ' VAL . 11.0 tp -143.27 141.38 31.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.458 ' O ' ' CG2' ' A' ' 23' ' ' ILE . 8.7 t -130.0 143.76 50.97 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.532 1.145 . . . . 0.0 110.023 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . 0.458 ' CG2' ' O ' ' A' ' 22' ' ' SER . 11.3 pt -154.9 -177.47 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.802 ' HA ' ' OXT' ' A' ' 97' ' ' GLU . 6.6 m -120.59 158.32 27.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.964 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.14 105.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.292 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 124.46 -7.4 8.48 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.481 1.113 . . . . 0.0 111.009 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ASP . . . . . 0.437 ' OD2' ' N ' ' A' ' 1' ' ' ALA . 9.0 m-20 -82.14 174.15 11.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 0.775 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 10.1 m -123.57 154.26 39.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 110.419 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.45 HG12 ' CD2' ' A' ' 21' ' ' LEU . 64.0 t -131.44 102.6 6.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.454 ' O ' ' N ' ' A' ' 5' ' ' ILE . 11.1 tt0 -78.79 169.53 18.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 110.294 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' PHE . . . . . 0.41 ' CD2' ' HB ' ' A' ' 5' ' ' ILE . 63.9 m-85 -147.22 121.44 9.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.964 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.507 ' CG1' ' CG ' ' A' ' 6' ' ' LYS . 3.8 p -125.04 155.33 33.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' MET . . . . . 0.41 ' HG2' ' CD2' ' A' ' 39' ' ' HIS . 2.7 ttp -98.02 119.19 36.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.1 . . . . 0.0 111.023 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -79.31 -66.03 0.92 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . 0.491 ' O ' ' CG1' ' A' ' 36' ' ' VAL . 0.0 OUTLIER -168.89 -167.52 0.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . 0.525 ' O ' ' CE1' ' A' ' 85' ' ' HIS . 9.1 p 46.0 54.87 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . 0.581 ' HA2' ' CD2' ' A' ' 39' ' ' HIS . . . -93.01 -172.33 40.49 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.513 1.133 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' PRO . . . . . 0.463 ' HG3' ' CD1' ' A' ' 62' ' ' ILE . 18.4 Cg_endo -74.97 -168.9 6.85 Favored 'Cis proline' 0 C--N 1.361 1.193 0 C-N-CA 120.975 -2.511 . . . . 0.0 111.008 -0.055 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' HIS . . . . . 0.581 ' CD2' ' HA2' ' A' ' 37' ' ' GLY . 74.7 m-70 -144.24 -170.36 3.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.6 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ASN . . . . . 0.455 ' OD1' ' N ' ' A' ' 40' ' ' ASN . 1.7 p30 173.98 166.99 0.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' VAL . . . . . 0.425 HG13 ' CE2' ' A' ' 43' ' ' PHE . 58.8 t -104.08 114.37 43.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.354 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.521 HG21 ' CZ ' ' A' ' 81' ' ' TYR . 4.7 mm -132.81 75.99 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' PHE . . . . . 0.425 ' CE2' HG13 ' A' ' 41' ' ' VAL . 85.0 m-85 -47.67 160.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 110.984 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.459 ' O ' ' CB ' ' A' ' 45' ' ' LYS . 1.7 t70 -97.02 -50.0 4.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . 0.459 ' CB ' ' O ' ' A' ' 44' ' ' ASP . 7.0 mttt 167.31 143.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . 0.566 HG13 ' CD2' ' A' ' 78' ' ' TYR . 14.5 m -128.53 158.11 72.83 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.272 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 164.21 33.74 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.494 1.786 . . . . 0.0 110.991 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -40.21 135.58 1.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLY . . . . . 0.461 ' HA3' ' CG2' ' A' ' 74' ' ' THR . . . 133.49 -56.52 0.72 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.569 1.168 . . . . 0.0 110.975 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -111.1 -173.33 2.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.578 0.811 . . . . 0.0 110.295 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 14.6 m -133.19 77.81 1.75 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.986 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.521 ' N ' ' CD ' ' A' ' 53' ' ' PRO . . . -53.05 -51.81 71.34 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' PRO . . . . . 0.521 ' CD ' ' N ' ' A' ' 52' ' ' ALA . 18.2 Cg_endo -75.02 50.79 2.62 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.454 1.765 . . . . 0.0 110.944 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -157.32 -45.67 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 0.0 109.348 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 12.5 mt -66.07 -27.57 68.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.304 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 14.9 m -46.49 115.12 0.95 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 110.007 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -107.96 117.65 34.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.088 . . . . 0.0 109.322 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 10.2 t -89.78 21.85 3.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 110.352 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 54.1 tttt -85.98 64.37 8.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.119 . . . . 0.0 109.262 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -40.42 102.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.341 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . 0.538 ' HB3' ' CZ ' ' A' ' 67' ' ' PHE . . . -78.47 98.46 6.07 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' ILE . . . . . 0.463 ' CD1' ' HG3' ' A' ' 38' ' ' PRO . 4.2 mm -68.67 -46.12 80.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.322 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -62.11 111.6 4.86 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 139.16 23.93 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.454 1.765 . . . . 0.0 111.024 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . 0.499 ' O ' ' CG2' ' A' ' 32' ' ' VAL . . . 168.87 -67.97 0.17 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.486 1.116 . . . . 0.0 110.964 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' SER . . . . . . . . . . . . . 22.9 t -178.7 97.36 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 0.755 . . . . 0.0 110.007 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' PHE . . . . . 0.563 ' CD1' ' HE1' ' A' ' 7' ' ' MET . 4.3 m-85 -38.19 -86.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.956 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' TYR . . . . . . . . . . . . . 3.6 p90 -171.52 175.12 4.18 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.433 1.083 . . . . 0.0 110.989 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -119.62 161.33 20.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.485 1.115 . . . . 0.0 109.955 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' VAL . . . . . . . . . . . . . 3.1 m -154.1 137.66 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.366 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 1.9 m -94.22 146.48 23.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.387 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 78.0 mt -124.11 173.08 8.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.265 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -153.15 -44.33 0.02 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.526 1.141 . . . . 0.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' THR . . . . . 0.461 ' CG2' ' HA3' ' A' ' 49' ' ' GLY . 0.9 OUTLIER -53.26 124.11 37.76 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.52 0.777 . . . . 0.0 110.393 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 141.5 26.68 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.509 1.794 . . . . 0.0 111.027 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . 141.09 -178.65 20.04 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.446 1.092 . . . . 0.0 111.026 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 29.7 m -104.84 120.06 40.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 0.765 . . . . 0.0 110.39 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' TYR . . . . . 0.566 ' CD2' HG13 ' A' ' 46' ' ' VAL . 6.6 m-85 -96.77 140.74 30.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.547 1.155 . . . . 0.0 110.984 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 2.2 p -123.89 145.09 49.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.11 . . . . 0.0 110.015 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' PHE . . . . . 0.516 ' N ' ' CD1' ' A' ' 80' ' ' PHE . 2.1 p90 -146.16 -171.51 3.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 110.964 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' TYR . . . . . 0.521 ' CZ ' HG21 ' A' ' 42' ' ' ILE . 15.7 p90 -171.86 165.4 6.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 111.003 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -93.54 122.32 35.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 0.0 108.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' THR . . . . . 0.517 ' N ' ' CD ' ' A' ' 84' ' ' PRO . 0.8 OUTLIER -51.28 -50.81 73.79 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.405 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' PRO . . . . . 0.517 ' CD ' ' N ' ' A' ' 83' ' ' THR . 18.2 Cg_endo -75.05 -62.48 0.03 OUTLIER 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.543 1.812 . . . . 0.0 110.97 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' HIS . . . . . 0.525 ' CE1' ' O ' ' A' ' 36' ' ' VAL . 23.8 m80 -75.02 57.96 0.84 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.558 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 33.1 ptt180 -87.97 -38.51 15.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.322 179.931 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' GLY . . . . . . . . . . . . . . . -89.48 -23.82 32.8 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.468 1.105 . . . . 0.0 110.959 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -65.71 -15.19 62.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 0.767 . . . . 0.0 109.341 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 82.08 63.18 1.83 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.464 1.102 . . . . 0.0 110.997 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' MET . . . . . 0.465 ' HE3' ' CA ' ' A' ' 7' ' ' MET . 7.8 ttt -121.6 75.07 1.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.755 . . . . 0.0 111.002 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' VAL . . . . . . . . . . . . . 11.7 m -124.2 153.57 30.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 109.279 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' GLY . . . . . 0.467 ' C ' ' CE1' ' A' ' 80' ' ' PHE . . . -147.52 -174.75 19.74 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.526 1.141 . . . . 0.0 110.994 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 1.8 m -143.77 162.06 37.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 0.767 . . . . 0.0 110.399 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' ILE . . . . . 0.443 ' CD1' HG13 ' A' ' 29' ' ' VAL . 92.4 mt -146.65 122.6 3.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' THR . . . . . 0.456 ' O ' ' N ' ' A' ' 23' ' ' ILE . 47.8 m -105.07 144.53 31.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 0.0 110.394 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' VAL . . . . . 0.495 ' O ' ' CG1' ' A' ' 96' ' ' VAL . 4.9 t -128.25 73.79 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 0.0 109.278 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' GLU . . . . . 0.802 ' OXT' ' HA ' ' A' ' 24' ' ' SER . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 110.313 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' CU1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.4 m -57.61 126.8 28.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.135 . . . . 0.0 110.038 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.913 HG21 HD11 ' A' ' 21' ' ' LEU . 4.9 m -122.42 177.16 3.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.277 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 6.3 pt20 -142.96 150.85 40.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.312 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.512 HG21 ' CE2' ' A' ' 31' ' ' PHE . 9.0 mm -115.35 112.15 38.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.285 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.516 ' HG3' HG12 ' A' ' 32' ' ' VAL . 22.8 mttt -92.73 133.45 36.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.501 1.125 . . . . 0.0 109.34 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.663 ' HB3' ' HE1' ' A' ' 90' ' ' MET . 0.0 OUTLIER -105.68 97.02 6.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 111.0 -179.95 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . 118.07 144.48 7.63 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.533 1.146 . . . . 0.0 110.992 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.711 HG21 HD11 ' A' ' 15' ' ' LEU . 2.3 p -108.06 160.65 15.63 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 0.747 . . . . 0.0 110.428 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 45.7 t0 -59.77 -15.96 24.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 13' ' ' ALA . 8.7 mttt -90.62 39.68 0.99 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER 38.26 29.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 111.021 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.602 ' HB3' ' OG1' ' A' ' 9' ' ' THR . . . -104.86 117.71 58.09 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' PRO . . . . . 0.666 ' HG3' HG21 ' A' ' 36' ' ' VAL . 18.1 Cg_endo -75.02 97.65 1.1 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.475 1.776 . . . . 0.0 111.0 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.711 HD11 HG21 ' A' ' 9' ' ' THR . 2.0 pp -150.8 151.25 32.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 5.4 m-85 -77.36 126.2 30.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.976 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.537 ' CG ' ' HA ' ' A' ' 18' ' ' PRO . 21.4 tt0 -130.46 134.88 26.58 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.102 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' PRO . . . . . 0.537 ' HA ' ' CG ' ' A' ' 17' ' ' GLU . 18.2 Cg_endo -75.07 140.96 70.14 Favored 'Cis proline' 0 C--N 1.36 1.165 0 C-N-CA 120.993 -2.503 . . . . 0.0 110.972 0.095 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 18.4 tttt -40.17 -40.1 1.04 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -120.15 146.33 46.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.428 1.08 . . . . 0.0 109.287 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.913 HD11 HG21 ' A' ' 3' ' ' VAL . 11.0 tp -143.27 141.38 31.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.628 ' H ' HD12 ' A' ' 21' ' ' LEU . 8.7 t -130.0 143.76 50.97 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.532 1.145 . . . . 0.0 110.023 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.648 HD12 ' HB2' ' A' ' 27' ' ' ASP . 11.3 pt -154.9 -177.47 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' SER . . . . . 0.829 ' HA ' ' OXT' ' A' ' 97' ' ' GLU . 6.6 m -120.59 158.32 27.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.964 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.14 105.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.292 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 124.46 -7.4 8.48 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.481 1.113 . . . . 0.0 111.009 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ASP . . . . . 0.648 ' HB2' HD12 ' A' ' 23' ' ' ILE . 9.0 m-20 -82.14 174.15 11.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 0.775 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 10.1 m -123.57 154.26 39.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 110.419 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.712 HG11 HD13 ' A' ' 94' ' ' ILE . 64.0 t -131.44 102.6 6.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.454 ' O ' ' N ' ' A' ' 5' ' ' ILE . 11.1 tt0 -78.79 169.53 18.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 110.294 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' PHE . . . . . 0.559 ' CE1' HG12 ' A' ' 29' ' ' VAL . 63.9 m-85 -147.22 121.44 9.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.964 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.659 HG23 ' HA ' ' A' ' 66' ' ' SER . 3.8 p -125.04 155.33 33.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' MET . . . . . 0.41 ' HG2' ' CD2' ' A' ' 39' ' ' HIS . 2.7 ttp -98.02 119.19 36.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.1 . . . . 0.0 111.023 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -79.31 -66.03 0.92 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LYS . . . . . 0.491 ' O ' ' CG1' ' A' ' 36' ' ' VAL . 0.0 OUTLIER -168.89 -167.52 0.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 36' ' ' VAL . . . . . 0.666 HG21 ' HG3' ' A' ' 14' ' ' PRO . 9.1 p 46.0 54.87 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLY . . . . . 0.58 ' HA2' ' CD2' ' A' ' 39' ' ' HIS . . . -93.01 -172.33 40.49 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.513 1.133 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' PRO . . . . . 0.585 ' HB3' HD13 ' A' ' 62' ' ' ILE . 18.4 Cg_endo -74.97 -168.9 6.85 Favored 'Cis proline' 0 C--N 1.361 1.193 0 C-N-CA 120.975 -2.511 . . . . 0.0 111.008 -0.055 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' HIS . . . . . 0.58 ' CD2' ' HA2' ' A' ' 37' ' ' GLY . 74.7 m-70 -144.24 -170.36 3.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.6 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ASN . . . . . 0.455 ' OD1' ' N ' ' A' ' 40' ' ' ASN . 1.7 p30 173.98 166.99 0.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 58.8 t -104.08 114.37 43.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.354 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.566 HG22 ' CZ ' ' A' ' 81' ' ' TYR . 4.7 mm -132.81 75.99 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' PHE . . . . . 0.409 ' HB3' ' HB1' ' A' ' 52' ' ' ALA . 85.0 m-85 -47.67 160.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 110.984 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.459 ' O ' ' CB ' ' A' ' 45' ' ' LYS . 1.7 t70 -97.02 -50.0 4.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LYS . . . . . 0.459 ' CB ' ' O ' ' A' ' 44' ' ' ASP . 7.0 mttt 167.31 143.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' VAL . . . . . 1.122 HG13 ' HB2' ' A' ' 52' ' ' ALA . 14.5 m -128.53 158.11 72.83 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.272 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 164.21 33.74 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.494 1.786 . . . . 0.0 110.991 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -40.21 135.58 1.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLY . . . . . 0.461 ' HA3' ' CG2' ' A' ' 74' ' ' THR . . . 133.49 -56.52 0.72 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.569 1.168 . . . . 0.0 110.975 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.504 ' OE1' HD12 ' A' ' 55' ' ' LEU . 0.0 OUTLIER -111.1 -173.33 2.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.578 0.811 . . . . 0.0 110.295 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 14.6 m -133.19 77.81 1.75 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.986 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 1.122 ' HB2' HG13 ' A' ' 46' ' ' VAL . . . -53.05 -51.81 71.34 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' PRO . . . . . 0.769 ' HD3' ' HB3' ' A' ' 52' ' ' ALA . 18.2 Cg_endo -75.02 50.79 2.62 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.454 1.765 . . . . 0.0 110.944 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -157.32 -45.67 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 0.0 109.348 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.504 HD12 ' OE1' ' A' ' 50' ' ' GLU . 12.5 mt -66.07 -27.57 68.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 14.9 m -46.49 115.12 0.95 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 110.007 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -107.96 117.65 34.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.088 . . . . 0.0 109.322 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 10.2 t -89.78 21.85 3.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 110.352 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 54.1 tttt -85.98 64.37 8.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.119 . . . . 0.0 109.262 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -40.42 102.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.341 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ALA . . . . . 0.59 ' HB3' ' CZ ' ' A' ' 67' ' ' PHE . . . -78.47 98.46 6.07 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 62' ' ' ILE . . . . . 0.585 HD13 ' HB3' ' A' ' 38' ' ' PRO . 4.2 mm -68.67 -46.12 80.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.322 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -62.11 111.6 4.86 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 139.16 23.93 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.454 1.765 . . . . 0.0 111.024 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 65' ' ' GLY . . . . . 0.499 ' O ' ' CG2' ' A' ' 32' ' ' VAL . . . 168.87 -67.97 0.17 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.486 1.116 . . . . 0.0 110.964 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' SER . . . . . 0.659 ' HA ' HG23 ' A' ' 32' ' ' VAL . 22.9 t -178.7 97.36 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 0.755 . . . . 0.0 110.007 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' PHE . . . . . 0.59 ' CZ ' ' HB3' ' A' ' 61' ' ' ALA . 4.3 m-85 -38.19 -86.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.956 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' TYR . . . . . . . . . . . . . 3.6 p90 -171.52 175.12 4.18 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.433 1.083 . . . . 0.0 110.989 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' SER . . . . . 0.503 ' O ' HG13 ' A' ' 70' ' ' VAL . 0.2 OUTLIER -119.62 161.33 20.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.485 1.115 . . . . 0.0 109.955 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 70' ' ' VAL . . . . . 0.503 HG13 ' O ' ' A' ' 69' ' ' SER . 3.1 m -154.1 137.66 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.366 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 1.9 m -94.22 146.48 23.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.387 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 78.0 mt -124.11 173.08 8.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.265 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -153.15 -44.33 0.02 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.526 1.141 . . . . 0.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' THR . . . . . 0.461 ' CG2' ' HA3' ' A' ' 49' ' ' GLY . 0.9 OUTLIER -53.26 124.11 37.76 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.52 0.777 . . . . 0.0 110.393 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 75' ' ' PRO . . . . . 0.4 ' HA ' ' O ' ' A' ' 96' ' ' VAL . 18.4 Cg_endo -75.01 141.5 26.68 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.509 1.794 . . . . 0.0 111.027 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . 141.09 -178.65 20.04 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.446 1.092 . . . . 0.0 111.026 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 29.7 m -104.84 120.06 40.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 0.765 . . . . 0.0 110.39 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' TYR . . . . . 0.846 ' CD2' HG11 ' A' ' 46' ' ' VAL . 6.6 m-85 -96.77 140.74 30.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.547 1.155 . . . . 0.0 110.984 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 2.2 p -123.89 145.09 49.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.11 . . . . 0.0 110.015 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' PHE . . . . . 0.516 ' N ' ' CD1' ' A' ' 80' ' ' PHE . 2.1 p90 -146.16 -171.51 3.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 110.964 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 81' ' ' TYR . . . . . 0.566 ' CZ ' HG22 ' A' ' 42' ' ' ILE . 15.7 p90 -171.86 165.4 6.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 111.003 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -93.54 122.32 35.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 0.0 108.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' THR . . . . . 0.517 ' N ' ' CD ' ' A' ' 84' ' ' PRO . 0.8 OUTLIER -51.28 -50.81 73.79 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.405 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 84' ' ' PRO . . . . . 0.517 ' CD ' ' N ' ' A' ' 83' ' ' THR . 18.2 Cg_endo -75.05 -62.48 0.03 OUTLIER 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.543 1.812 . . . . 0.0 110.97 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 85' ' ' HIS . . . . . 0.525 ' CE1' ' O ' ' A' ' 36' ' ' VAL . 23.8 m80 -75.02 57.96 0.84 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.558 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 33.1 ptt180 -87.97 -38.51 15.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.322 179.931 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' GLY . . . . . . . . . . . . . . . -89.48 -23.82 32.8 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.468 1.105 . . . . 0.0 110.959 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -65.71 -15.19 62.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 0.767 . . . . 0.0 109.341 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 82.08 63.18 1.83 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.464 1.102 . . . . 0.0 110.997 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' MET . . . . . 0.663 ' HE1' ' HB3' ' A' ' 7' ' ' MET . 7.8 ttt -121.6 75.07 1.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.755 . . . . 0.0 111.002 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' VAL . . . . . . . . . . . . . 11.7 m -124.2 153.57 30.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 109.279 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' GLY . . . . . 0.467 ' C ' ' CE1' ' A' ' 80' ' ' PHE . . . -147.52 -174.75 19.74 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.526 1.141 . . . . 0.0 110.994 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 1.8 m -143.77 162.06 37.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 0.767 . . . . 0.0 110.399 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 94' ' ' ILE . . . . . 0.712 HD13 HG11 ' A' ' 29' ' ' VAL . 92.4 mt -146.65 122.6 3.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 95' ' ' THR . . . . . 0.456 ' O ' ' N ' ' A' ' 23' ' ' ILE . 47.8 m -105.07 144.53 31.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 0.0 110.394 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 96' ' ' VAL . . . . . 0.744 ' O ' HG12 ' A' ' 96' ' ' VAL . 4.9 t -128.25 73.79 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 0.0 109.278 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 97' ' ' GLU . . . . . 0.829 ' OXT' ' HA ' ' A' ' 24' ' ' SER . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 110.313 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 110' ' ' CU1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 20.4 m -57.61 126.8 28.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.135 . . . . 0.0 110.038 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.913 HG21 HD11 ' A' ' 21' ' ' LEU . 4.9 m -122.42 177.16 3.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.451 1.094 . . . . 0.0 109.277 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLN . . . . . . . . . . . . . 6.3 pt20 -142.96 150.85 40.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 110.312 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.512 HG21 ' CE2' ' A' ' 31' ' ' PHE . 9.0 mm -115.35 112.15 38.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 109.285 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.516 ' HG3' HG12 ' A' ' 32' ' ' VAL . 22.8 mttt -92.73 133.45 36.02 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.501 1.125 . . . . 0.0 109.34 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.663 ' HB3' ' HE1' ' A' ' 90' ' ' MET . 0.0 OUTLIER -105.68 97.02 6.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 111.0 -179.95 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . 118.07 144.48 7.63 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.533 1.146 . . . . 0.0 110.992 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.711 HG21 HD11 ' A' ' 15' ' ' LEU . 2.3 p -108.06 160.65 15.63 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 0.747 . . . . 0.0 110.428 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 45.7 t0 -59.77 -15.96 24.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.108 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 13' ' ' ALA . 8.7 mttt -90.62 39.68 0.99 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.317 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER 38.26 29.67 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 111.021 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.602 ' HB3' ' OG1' ' A' ' 9' ' ' THR . . . -104.86 117.71 58.09 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . 0.666 ' HG3' HG21 ' A' ' 36' ' ' VAL . 18.1 Cg_endo -75.02 97.65 1.1 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.475 1.776 . . . . 0.0 111.0 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.711 HD11 HG21 ' A' ' 9' ' ' THR . 2.0 pp -150.8 151.25 32.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 5.4 m-85 -77.36 126.2 30.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 110.976 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.537 ' CG ' ' HA ' ' A' ' 18' ' ' PRO . 21.4 tt0 -130.46 134.88 26.58 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.102 . . . . 0.0 110.326 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' PRO . . . . . 0.537 ' HA ' ' CG ' ' A' ' 17' ' ' GLU . 18.2 Cg_endo -75.07 140.96 70.14 Favored 'Cis proline' 0 C--N 1.36 1.165 0 C-N-CA 120.993 -2.503 . . . . 0.0 110.972 0.095 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 18.4 tttt -40.17 -40.1 1.04 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 0.0 109.261 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -120.15 146.33 46.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.428 1.08 . . . . 0.0 109.287 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.913 HD11 HG21 ' A' ' 3' ' ' VAL . 11.0 tp -143.27 141.38 31.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.628 ' H ' HD12 ' A' ' 21' ' ' LEU . 8.7 t -130.0 143.76 50.97 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.532 1.145 . . . . 0.0 110.023 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.648 HD12 ' HB2' ' A' ' 27' ' ' ASP . 11.3 pt -154.9 -177.47 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.829 ' HA ' ' OXT' ' A' ' 97' ' ' GLU . 6.6 m -120.59 158.32 27.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.964 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.14 105.43 0.28 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 109.292 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . 124.46 -7.4 8.48 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.481 1.113 . . . . 0.0 111.009 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ASP . . . . . 0.648 ' HB2' HD12 ' A' ' 23' ' ' ILE . 9.0 m-20 -82.14 174.15 11.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 0.775 . . . . 0.0 109.275 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 10.1 m -123.57 154.26 39.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 110.419 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.712 HG11 HD13 ' A' ' 94' ' ' ILE . 64.0 t -131.44 102.6 6.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.454 ' O ' ' N ' ' A' ' 5' ' ' ILE . 11.1 tt0 -78.79 169.53 18.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 110.294 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' PHE . . . . . 0.559 ' CE1' HG12 ' A' ' 29' ' ' VAL . 63.9 m-85 -147.22 121.44 9.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.964 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.659 HG23 ' HA ' ' A' ' 66' ' ' SER . 3.8 p -125.04 155.33 33.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' MET . . . . . 0.41 ' HG2' ' CD2' ' A' ' 39' ' ' HIS . 2.7 ttp -98.02 119.19 36.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.1 . . . . 0.0 111.023 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -79.31 -66.03 0.92 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . 0.491 ' O ' ' CG1' ' A' ' 36' ' ' VAL . 0.0 OUTLIER -168.89 -167.52 0.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . 0.666 HG21 ' HG3' ' A' ' 14' ' ' PRO . 9.1 p 46.0 54.87 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . 0.58 ' HA2' ' CD2' ' A' ' 39' ' ' HIS . . . -93.01 -172.33 40.49 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.513 1.133 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' PRO . . . . . 0.585 ' HB3' HD13 ' A' ' 62' ' ' ILE . 18.4 Cg_endo -74.97 -168.9 6.85 Favored 'Cis proline' 0 C--N 1.361 1.193 0 C-N-CA 120.975 -2.511 . . . . 0.0 111.008 -0.055 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' HIS . . . . . 0.58 ' CD2' ' HA2' ' A' ' 37' ' ' GLY . 74.7 m-70 -144.24 -170.36 3.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 0.0 109.6 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ASN . . . . . 0.455 ' OD1' ' N ' ' A' ' 40' ' ' ASN . 1.7 p30 173.98 166.99 0.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' VAL . . . . . . . . . . . . . 58.8 t -104.08 114.37 43.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.354 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.566 HG22 ' CZ ' ' A' ' 81' ' ' TYR . 4.7 mm -132.81 75.99 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' PHE . . . . . 0.409 ' HB3' ' HB1' ' A' ' 52' ' ' ALA . 85.0 m-85 -47.67 160.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 110.984 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.459 ' O ' ' CB ' ' A' ' 45' ' ' LYS . 1.7 t70 -97.02 -50.0 4.79 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . 0.459 ' CB ' ' O ' ' A' ' 44' ' ' ASP . 7.0 mttt 167.31 143.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.321 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . 1.122 HG13 ' HB2' ' A' ' 52' ' ' ALA . 14.5 m -128.53 158.11 72.83 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 109.272 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 164.21 33.74 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.494 1.786 . . . . 0.0 110.991 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -40.21 135.58 1.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.122 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLY . . . . . 0.461 ' HA3' ' CG2' ' A' ' 74' ' ' THR . . . 133.49 -56.52 0.72 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.569 1.168 . . . . 0.0 110.975 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.504 ' OE1' HD12 ' A' ' 55' ' ' LEU . 0.0 OUTLIER -111.1 -173.33 2.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.578 0.811 . . . . 0.0 110.295 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 14.6 m -133.19 77.81 1.75 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 0.0 109.986 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 1.122 ' HB2' HG13 ' A' ' 46' ' ' VAL . . . -53.05 -51.81 71.34 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' PRO . . . . . 0.769 ' HD3' ' HB3' ' A' ' 52' ' ' ALA . 18.2 Cg_endo -75.02 50.79 2.62 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.454 1.765 . . . . 0.0 110.944 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -157.32 -45.67 0.07 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.56 1.162 . . . . 0.0 109.348 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.504 HD12 ' OE1' ' A' ' 50' ' ' GLU . 12.5 mt -66.07 -27.57 68.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' SER . . . . . . . . . . . . . 14.9 m -46.49 115.12 0.95 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.55 1.156 . . . . 0.0 110.007 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -107.96 117.65 34.69 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.088 . . . . 0.0 109.322 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . 10.2 t -89.78 21.85 3.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 110.352 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 54.1 tttt -85.98 64.37 8.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.119 . . . . 0.0 109.262 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -40.42 102.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 109.341 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . 0.59 ' HB3' ' CZ ' ' A' ' 67' ' ' PHE . . . -78.47 98.46 6.07 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' ILE . . . . . 0.585 HD13 ' HB3' ' A' ' 38' ' ' PRO . 4.2 mm -68.67 -46.12 80.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 109.322 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -62.11 111.6 4.86 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 139.16 23.93 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.454 1.765 . . . . 0.0 111.024 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . 0.499 ' O ' ' CG2' ' A' ' 32' ' ' VAL . . . 168.87 -67.97 0.17 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.486 1.116 . . . . 0.0 110.964 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' SER . . . . . 0.659 ' HA ' HG23 ' A' ' 32' ' ' VAL . 22.9 t -178.7 97.36 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.483 0.755 . . . . 0.0 110.007 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' PHE . . . . . 0.59 ' CZ ' ' HB3' ' A' ' 61' ' ' ALA . 4.3 m-85 -38.19 -86.71 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 110.956 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' TYR . . . . . . . . . . . . . 3.6 p90 -171.52 175.12 4.18 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.433 1.083 . . . . 0.0 110.989 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' SER . . . . . 0.503 ' O ' HG13 ' A' ' 70' ' ' VAL . 0.2 OUTLIER -119.62 161.33 20.84 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.485 1.115 . . . . 0.0 109.955 -179.958 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' VAL . . . . . 0.503 HG13 ' O ' ' A' ' 69' ' ' SER . 3.1 m -154.1 137.66 8.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.366 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' THR . . . . . . . . . . . . . 1.9 m -94.22 146.48 23.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 110.387 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 78.0 mt -124.11 173.08 8.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.107 . . . . 0.0 109.265 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -153.15 -44.33 0.02 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.526 1.141 . . . . 0.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' THR . . . . . 0.461 ' CG2' ' HA3' ' A' ' 49' ' ' GLY . 0.9 OUTLIER -53.26 124.11 37.76 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.52 0.777 . . . . 0.0 110.393 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' PRO . . . . . 0.4 ' HA ' ' O ' ' A' ' 96' ' ' VAL . 18.4 Cg_endo -75.01 141.5 26.68 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.509 1.794 . . . . 0.0 111.027 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' GLY . . . . . . . . . . . . . . . 141.09 -178.65 20.04 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.446 1.092 . . . . 0.0 111.026 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' THR . . . . . . . . . . . . . 29.7 m -104.84 120.06 40.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 0.765 . . . . 0.0 110.39 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' TYR . . . . . 0.846 ' CD2' HG11 ' A' ' 46' ' ' VAL . 6.6 m-85 -96.77 140.74 30.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.547 1.155 . . . . 0.0 110.984 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' SER . . . . . . . . . . . . . 2.2 p -123.89 145.09 49.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.11 . . . . 0.0 110.015 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' PHE . . . . . 0.516 ' N ' ' CD1' ' A' ' 80' ' ' PHE . 2.1 p90 -146.16 -171.51 3.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 1.123 . . . . 0.0 110.964 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' TYR . . . . . 0.566 ' CZ ' HG22 ' A' ' 42' ' ' ILE . 15.7 p90 -171.86 165.4 6.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 111.003 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -93.54 122.32 35.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 0.0 108.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' THR . . . . . 0.517 ' N ' ' CD ' ' A' ' 84' ' ' PRO . 0.8 OUTLIER -51.28 -50.81 73.79 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.405 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' PRO . . . . . 0.517 ' CD ' ' N ' ' A' ' 83' ' ' THR . 18.2 Cg_endo -75.05 -62.48 0.03 OUTLIER 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.543 1.812 . . . . 0.0 110.97 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' HIS . . . . . 0.525 ' CE1' ' O ' ' A' ' 36' ' ' VAL . 23.8 m80 -75.02 57.96 0.84 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.558 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' ARG . . . . . . . . . . . . . 33.1 ptt180 -87.97 -38.51 15.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.146 . . . . 0.0 110.322 179.931 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' GLY . . . . . . . . . . . . . . . -89.48 -23.82 32.8 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.468 1.105 . . . . 0.0 110.959 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -65.71 -15.19 62.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 0.767 . . . . 0.0 109.341 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' GLY . . . . . . . . . . . . . . . 82.08 63.18 1.83 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.464 1.102 . . . . 0.0 110.997 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' MET . . . . . 0.663 ' HE1' ' HB3' ' A' ' 7' ' ' MET . 7.8 ttt -121.6 75.07 1.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 0.755 . . . . 0.0 111.002 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' VAL . . . . . . . . . . . . . 11.7 m -124.2 153.57 30.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 109.279 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' GLY . . . . . 0.467 ' C ' ' CE1' ' A' ' 80' ' ' PHE . . . -147.52 -174.75 19.74 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.526 1.141 . . . . 0.0 110.994 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 1.8 m -143.77 162.06 37.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 0.767 . . . . 0.0 110.399 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' ILE . . . . . 0.712 HD13 HG11 ' A' ' 29' ' ' VAL . 92.4 mt -146.65 122.6 3.04 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' THR . . . . . 0.456 ' O ' ' N ' ' A' ' 23' ' ' ILE . 47.8 m -105.07 144.53 31.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 0.0 110.394 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' VAL . . . . . 0.744 ' O ' HG12 ' A' ' 96' ' ' VAL . 4.9 t -128.25 73.79 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 0.0 109.278 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' GLU . . . . . 0.829 ' OXT' ' HA ' ' A' ' 24' ' ' SER . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 110.313 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' CU1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_