data_1yug_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 1yug _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 ' 4' ' ' HIS . . . . . . . . . . . . . 10.5 p-80 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.599 -0.519 . . . . 0.0 109.599 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.2 p90 -113.25 164.53 13.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.946 -178.784 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 6.6 m120 -161.89 -62.99 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.245 -179.092 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -82.52 94.71 7.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.445 1.09 . . . . 0.0 109.359 177.881 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.56 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER -68.49 -51.45 23.19 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 108.256 -177.416 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . 0.56 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.3 Cg_endo -68.79 121.14 8.01 Favored 'Trans proline' 0 CA--C 1.52 -0.198 0 C-N-CA 120.99 1.126 . . . . 0.0 112.274 -172.813 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.476 ' O ' ' CB ' ' A' ' 11' ' ' SER . 46.5 m-20 -155.33 37.51 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 175.881 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.476 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 1.4 m 84.73 -40.17 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.378 1.049 . . . . 0.0 110.037 179.227 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 64.6 m80 -71.15 -10.62 60.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.427 1.079 . . . . 0.0 109.547 -179.537 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 t -73.44 -8.31 55.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.392 178.664 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.2 tp-100 -74.19 -7.33 52.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.327 178.61 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 18.1 m-85 -85.63 1.9 47.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.979 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -134.12 114.29 12.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 108.224 -177.323 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 76.4 t80 -93.25 -43.54 8.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 111.028 -178.831 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 51.2 t60 -141.23 76.71 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 109.595 -178.612 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -173.96 160.46 30.39 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 177.394 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -54.49 148.71 11.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 0.742 . . . . 0.0 110.36 179.257 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 28.8 t -125.43 125.97 44.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.592 1.182 . . . . 0.0 108.213 -176.69 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 42.4 mtt180 -143.52 121.31 11.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.159 . . . . 0.0 110.328 178.106 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 38.2 t80 -119.05 111.5 18.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 0.0 110.939 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.2 tp -68.08 102.47 1.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 177.65 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 68.1 t -70.8 -60.15 2.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.369 -171.705 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 50.8 mt-30 -50.18 -29.79 10.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 0.0 110.283 -177.241 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.607 ' O ' ' C ' ' A' ' 28' ' ' ASP . 34.8 mt-10 -123.86 63.14 1.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 110.269 172.478 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . 0.607 ' C ' ' O ' ' A' ' 27' ' ' GLU . 2.7 m-20 -24.82 95.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 -175.305 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . 0.484 ' N ' ' O ' ' A' ' 27' ' ' GLU . 52.5 mttm -149.84 114.55 3.45 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.152 . . . . 0.0 109.309 177.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.4 Cg_endo -68.73 145.37 62.99 Favored 'Trans proline' 0 CA--C 1.519 -0.229 0 C-N-CA 120.969 1.113 . . . . 0.0 112.354 178.305 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -161.57 114.82 1.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.6 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 14.2 m -117.51 152.21 35.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 108.355 -178.056 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 45.9 t -125.72 138.09 55.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.288 178.368 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -72.56 155.6 39.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 108.306 -177.514 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -88.03 -86.43 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.539 -176.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.2 t -174.46 156.12 2.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 0.0 109.985 -178.791 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 59.77 36.02 88.41 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.538 1.149 . . . . 0.0 111.043 178.252 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.46 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.5 OUTLIER -137.54 177.57 7.77 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 0.79 . . . . 0.0 111.038 -179.688 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -141.05 176.27 4.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.307 179.918 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 81.0 172.25 45.92 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.522 1.138 . . . . 0.0 110.985 -179.491 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -86.19 -40.49 15.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.602 0.824 . . . . 0.0 109.315 -179.215 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 84.7 mtp180 -82.58 -17.26 45.46 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.627 1.205 . . . . 0.0 110.295 -178.682 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 17.4 m 68.95 50.16 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 108.294 178.679 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -93.2 -27.64 16.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 178.647 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . 0.46 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -106.13 146.57 30.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.582 -177.508 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.471 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -114.29 102.9 10.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.426 1.079 . . . . 0.0 109.293 -178.303 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.471 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 3.0 p30 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.431 1.082 . . . . 0.0 109.289 -178.651 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.584 -0.524 . . . . 0.0 109.584 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 4.2 t80 42.17 82.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 111.011 -178.734 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 179.31 170.6 0.98 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -177.304 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 60.93 23.2 13.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.233 179.637 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.4 t -52.49 137.48 41.38 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.439 1.087 . . . . 0.0 108.309 -178.701 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.74 176.08 6.43 Favored 'Trans proline' 0 N--CA 1.465 -0.196 0 C-N-CA 121.006 1.137 . . . . 0.0 112.316 176.536 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.562 ' O ' ' CB ' ' A' ' 11' ' ' SER . 23.2 t0 -91.78 69.97 5.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.316 -177.804 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.562 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 3.2 t 97.86 -24.88 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 110.027 167.329 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 41.1 m80 -64.65 -16.83 63.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.599 177.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.509 ' OG1' ' N ' ' A' ' 14' ' ' GLN . 0.2 OUTLIER -41.27 -83.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.414 1.071 . . . . 0.0 110.408 178.783 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.532 ' C ' ' CG ' ' A' ' 15' ' ' PHE . 0.1 OUTLIER -110.42 20.06 18.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 110.323 175.67 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.532 ' CG ' ' C ' ' A' ' 14' ' ' GLN . 0.2 OUTLIER 62.49 96.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.967 -179.168 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 2.1 m -129.25 -174.55 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.128 . . . . 0.0 108.343 -172.703 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -136.25 -48.28 0.65 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.469 1.106 . . . . 0.0 111.044 178.718 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 4.5 t-160 -149.67 82.69 1.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.436 1.085 . . . . 0.0 109.651 -179.021 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -169.25 160.5 33.84 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.11 . . . . 0.0 111.025 175.919 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.43 130.68 47.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 110.362 178.829 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -90.71 139.82 30.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 1.083 . . . . 0.0 108.286 -175.827 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 -146.6 142.73 28.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 174.577 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 14.5 t80 -142.85 102.83 4.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 111.013 177.329 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -69.71 87.26 0.5 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.276 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 73.2 t -58.19 -25.9 28.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.262 -177.301 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 46.3 mt-30 -54.86 -40.46 69.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.307 -176.484 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.2 mt-10 -130.69 16.18 5.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.588 1.18 . . . . 0.0 110.293 -179.328 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.1 t70 47.05 66.59 0.96 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.314 -177.832 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 94.4 mttt -115.87 100.57 53.65 Favored Pre-proline 0 C--N 1.326 -0.415 0 O-C-N 124.458 1.098 . . . . 0.0 109.306 -177.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.78 139.71 44.5 Favored 'Trans proline' 0 N--CA 1.464 -0.247 0 C-N-CA 120.953 1.102 . . . . 0.0 112.35 176.895 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -177.99 137.15 0.18 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.353 179.27 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 8.0 p -128.4 134.96 48.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 108.285 177.213 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 99.4 t -83.15 141.37 14.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 175.817 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 60.6 m -71.85 160.92 31.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.422 1.076 . . . . 0.0 108.308 -176.575 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -102.71 -60.2 1.58 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.588 -176.658 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 10.4 m -103.71 53.42 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 110.019 -175.885 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 49.91 29.15 13.36 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.502 1.126 . . . . 0.0 111.026 176.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.45 ' O ' ' C ' ' A' ' 39' ' ' VAL . 24.7 m-85 -57.43 -175.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.757 . . . . 0.0 111.053 178.165 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.45 ' C ' ' O ' ' A' ' 38' ' ' TYR . 22.4 t -38.1 -72.11 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.431 1.082 . . . . 0.0 109.302 -174.605 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 160.28 -59.5 0.31 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.584 1.177 . . . . 0.0 111.047 -179.194 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.66 -87.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 0.783 . . . . 0.0 109.252 -175.3 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 78.6 mtt85 -80.9 -22.09 40.03 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.45 1.094 . . . . 0.0 110.323 -175.915 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 21.5 m 64.03 30.46 13.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.09 . . . . 0.0 108.278 -179.59 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 9.2 pt-20 -79.02 -25.46 43.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.569 1.168 . . . . 0.0 110.263 -178.813 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -123.53 -172.74 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.645 -179.382 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -119.01 121.57 40.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.331 -179.453 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 179.697 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 7.4 t-160 . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.577 -0.527 . . . . 0.0 109.577 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.0 p90 -144.64 167.76 21.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 177.876 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 34.8 m-80 -144.9 -65.35 0.34 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.451 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -88.5 177.76 6.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.385 177.258 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.43 ' HB3' ' HD3' ' A' ' 9' ' ' PRO . 11.6 t 177.24 -59.28 0.0 OUTLIER Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 108.337 179.398 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . 0.43 ' HD3' ' HB3' ' A' ' 8' ' ' CYS . 60.9 Cg_endo -68.79 134.63 30.61 Favored 'Trans proline' 0 CA--C 1.52 -0.183 0 C-N-CA 121.004 1.136 . . . . 0.0 112.292 -177.373 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -103.32 49.37 0.83 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.572 1.17 . . . . 0.0 109.321 176.225 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.4 p 72.75 20.18 3.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.996 -175.844 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 25.2 m80 58.41 88.01 0.07 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.116 . . . . 0.0 109.608 -179.271 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 34.2 p -91.86 -94.23 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.459 -178.717 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 80.0 mt-30 -139.86 44.68 1.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.324 178.226 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -122.73 -57.95 1.7 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 110.985 -178.596 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -150.85 123.83 8.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 108.272 179.509 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 1.3 t80 -102.87 -40.93 6.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.458 1.099 . . . . 0.0 110.962 177.87 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.414 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 46.8 p-80 -127.42 80.06 1.93 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.592 175.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -165.43 136.36 4.15 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.533 1.146 . . . . 0.0 110.967 176.202 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -51.4 110.84 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 110.35 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.2 t -85.38 126.65 33.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.097 . . . . 0.0 108.289 -173.442 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 72.5 mtt-85 -141.81 120.56 12.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 176.653 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 56.3 t80 -125.42 101.32 6.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 111.027 178.464 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.431 ' O ' ' N ' ' A' ' 28' ' ' ASP . 9.1 mp -64.16 99.79 0.29 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 -179.137 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 63.4 t -63.1 -28.52 45.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.137 . . . . 0.0 109.351 -176.075 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.4 pt20 -63.55 -29.26 70.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 110.268 -174.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 71.1 mm-40 -128.54 9.8 6.06 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.401 1.063 . . . . 0.0 110.259 -179.189 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 24' ' ' LEU . 9.8 m-20 42.15 50.96 4.46 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.481 1.113 . . . . 0.0 109.256 -176.884 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 36.9 mmtt -110.23 108.76 58.78 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.342 -177.35 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.81 149.39 72.73 Favored 'Trans proline' 0 N--CA 1.464 -0.211 0 C-N-CA 121.012 1.141 . . . . 0.0 112.307 177.532 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -163.88 117.45 1.48 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.233 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.2 m -111.0 149.86 30.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 108.311 178.739 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 2.8 t -126.08 88.01 1.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 109.235 177.165 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 62.9 m -71.46 143.4 50.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 108.295 -174.626 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -92.11 134.4 34.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.137 . . . . 0.0 109.667 -177.509 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 77.6 p -57.02 157.88 5.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.958 -177.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 104.16 34.07 3.8 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.52 1.137 . . . . 0.0 111.0 179.685 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.406 ' CD2' ' NE2' ' A' ' 18' ' ' HIS . 10.2 p90 -157.21 -169.73 3.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 0.791 . . . . 0.0 111.051 178.525 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 1.9 t -87.05 -145.81 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.408 -174.776 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -153.4 113.48 0.58 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.495 1.122 . . . . 0.0 110.987 -176.598 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -173.85 -82.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 0.782 . . . . 0.0 109.327 177.461 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.44 18.85 6.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.168 . . . . 0.0 110.309 170.588 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 6.8 m 59.13 47.88 11.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 108.315 -178.579 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -113.23 -9.65 13.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 110.287 178.52 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -131.18 151.46 51.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.083 . . . . 0.0 109.611 -179.651 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -147.27 123.31 10.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.308 -178.64 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 22.1 t70 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 179.169 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 60.2 t60 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.572 -0.529 . . . . 0.0 109.572 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -146.34 167.74 22.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 -179.565 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 47.2 t30 -146.33 -55.62 0.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -179.073 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -75.23 -165.02 0.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 178.739 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.428 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER -179.54 -59.33 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 108.263 -175.644 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . 0.428 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.4 Cg_endo -68.68 129.54 18.98 Favored 'Trans proline' 0 CA--C 1.519 -0.262 0 C-N-CA 121.023 1.149 . . . . 0.0 112.323 -178.494 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -120.35 15.21 12.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.289 -177.249 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 75.2 p 50.48 61.04 3.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.039 -179.167 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 14.6 m80 65.67 83.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.14 . . . . 0.0 109.639 179.54 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -175.65 114.72 0.13 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 0.0 110.448 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 39.38 49.99 1.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.22 -178.693 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.8 t80 -119.23 174.85 6.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.587 1.179 . . . . 0.0 110.945 -174.173 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.9 p -112.34 165.51 12.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 108.279 -178.735 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 9.6 m-85 -105.55 -20.65 13.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.6 1.188 . . . . 0.0 110.974 177.51 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.807 ' O ' ' CG ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -166.88 69.3 0.1 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.514 1.134 . . . . 0.0 109.592 178.304 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -134.5 -145.64 5.27 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.432 1.083 . . . . 0.0 111.016 172.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -120.58 96.52 5.16 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.461 0.742 . . . . 0.0 110.445 176.433 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 30.5 p -75.62 131.82 40.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 108.304 -171.824 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.95 106.2 3.34 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 174.746 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 82.7 t80 -78.58 103.77 8.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.975 -179.259 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.11 108.93 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.333 177.432 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 12.5 t -78.33 -31.44 16.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 0.0 109.269 -172.793 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 40.4 mt-30 -59.26 -35.04 72.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.359 -174.375 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 14.7 mp0 -123.94 10.92 8.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.432 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 42.3 58.38 3.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 -179.294 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.0 mtpp -125.04 127.03 25.17 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 176.477 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.75 119.25 6.26 Favored 'Trans proline' 0 CA--C 1.52 -0.192 0 C-N-CA 120.962 1.108 . . . . 0.0 112.346 174.892 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -131.79 115.53 16.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.255 -179.541 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 52.7 t -117.16 144.01 45.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 0.0 108.224 -179.599 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.5 t -97.86 146.02 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.352 178.373 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -87.92 154.82 20.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 108.315 -176.722 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 38.1 m170 -108.51 -71.63 0.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.645 -177.116 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 76.7 p -167.4 154.65 8.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.989 -179.778 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 66.04 57.47 10.67 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.541 1.15 . . . . 0.0 111.045 179.622 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.556 ' OH ' ' CD2' ' A' ' 18' ' ' HIS . 22.1 m-85 -142.72 165.38 27.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 0.786 . . . . 0.0 110.998 -178.144 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 57.2 t -79.41 -61.62 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.147 . . . . 0.0 109.328 177.682 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 136.16 67.93 0.06 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.472 1.108 . . . . 0.0 111.032 -179.543 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -154.92 -92.04 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 0.756 . . . . 0.0 109.249 178.925 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.95 -10.44 21.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.238 178.041 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 29.5 m 72.84 54.22 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 0.0 108.28 -178.258 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 60.0 tt0 -114.04 -42.59 3.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 110.323 178.398 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.4 t60 -107.09 158.82 16.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.56 -178.216 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.438 ' HA ' ' HA ' ' A' ' 38' ' ' TYR . . . -113.78 102.16 9.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.27 -177.123 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 40.2 t0 . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 -179.955 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 12.3 t-160 . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.592 -0.521 . . . . 0.0 109.592 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.419 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.4 OUTLIER -97.61 179.23 4.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 111.025 179.764 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -176.84 176.98 1.39 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -178.821 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 57.93 -159.14 0.27 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 -177.513 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.515 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER 171.48 -54.64 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.36 -175.744 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . 0.515 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.4 Cg_endo -68.76 116.3 4.37 Favored 'Trans proline' 0 CA--C 1.519 -0.249 0 C-N-CA 121.003 1.135 . . . . 0.0 112.341 -178.181 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -98.98 -18.6 17.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.122 . . . . 0.0 109.311 -177.861 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.418 ' O ' ' CB ' ' A' ' 12' ' ' HIS . 40.3 m 50.88 78.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 -176.663 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.494 ' O ' ' CB ' ' A' ' 13' ' ' THR . 7.0 t60 79.6 -173.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.579 -175.681 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.494 ' CB ' ' O ' ' A' ' 12' ' ' HIS . 0.5 OUTLIER 83.14 -48.17 0.14 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.371 178.206 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 20.5 mt-30 -158.91 -93.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 177.083 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.6 t80 49.61 -158.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.993 178.694 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -155.88 169.11 25.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 108.265 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -92.85 -40.0 10.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.572 1.17 . . . . 0.0 111.051 -179.805 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -150.9 60.52 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.093 . . . . 0.0 109.612 179.061 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -143.47 155.46 26.09 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.527 1.142 . . . . 0.0 111.01 175.133 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -53.6 139.65 31.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 0.799 . . . . 0.0 110.381 -179.901 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 31.9 p -115.65 121.86 43.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 108.329 -175.929 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 39.3 mtt-85 -143.49 107.11 4.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.338 175.414 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 84.4 t80 -92.63 126.64 37.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 111.003 -177.031 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -80.78 124.35 28.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 177.619 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 75.2 t -90.66 -28.74 4.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 109.239 -179.195 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.5 pt20 -72.14 -25.3 61.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 110.228 -176.699 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 61.0 mm-40 -118.74 -0.71 11.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 110.332 178.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 46.36 46.86 13.86 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 0.0 109.236 -177.783 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.6 mmmt -127.48 125.38 23.86 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 109.37 -176.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.84 129.77 19.22 Favored 'Trans proline' 0 CA--C 1.521 -0.157 0 C-N-CA 120.986 1.124 . . . . 0.0 112.25 176.306 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -130.73 109.39 10.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.378 178.648 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 12.1 t -107.5 141.31 39.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.431 1.082 . . . . 0.0 108.356 -177.752 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 27.4 t -105.34 125.89 60.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.155 . . . . 0.0 109.286 174.068 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.8 t -74.28 160.92 30.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 108.274 -173.766 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -99.97 7.26 44.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.564 1.165 . . . . 0.0 109.639 -178.219 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.7 t 69.76 157.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 110.039 178.396 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 82.02 29.67 37.24 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.555 1.159 . . . . 0.0 110.947 179.871 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 64.0 m-85 -145.52 175.19 10.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 0.786 . . . . 0.0 111.014 -179.898 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 67.2 t -59.17 -50.48 79.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 -178.131 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 113.39 -9.99 24.26 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.104 . . . . 0.0 110.993 178.08 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -55.68 -69.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 0.0 109.316 179.539 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.5 13.52 4.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.466 1.103 . . . . 0.0 110.32 174.411 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 12.1 m 60.53 43.7 12.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 108.295 -178.443 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 35.7 tt0 -111.86 -39.06 4.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 110.337 178.456 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -99.58 161.0 13.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.596 -178.908 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -119.31 111.45 18.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 -176.839 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 34.0 t70 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.16 . . . . 0.0 109.243 -179.938 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 10.5 p-80 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.664 -0.495 . . . . 0.0 109.664 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 16.1 p90 -62.66 157.86 19.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 110.989 179.858 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 29.4 m-80 -148.09 -55.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -139.14 144.62 38.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.362 179.407 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 30.7 p -116.11 132.66 23.14 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 0.0 108.242 -178.523 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.79 -97.39 0.01 OUTLIER 'Trans proline' 0 CA--C 1.52 -0.179 0 C-N-CA 120.993 1.129 . . . . 0.0 112.262 179.386 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.4 p30 172.32 42.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.437 1.085 . . . . 0.0 109.318 179.165 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 16.6 m -65.35 160.95 20.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.013 177.791 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.9 m-70 -69.26 86.95 0.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.082 . . . . 0.0 109.568 178.504 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.469 ' O ' ' CB ' ' A' ' 14' ' ' GLN . 7.2 t -138.82 20.24 2.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 110.338 -177.121 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.469 ' CB ' ' O ' ' A' ' 13' ' ' THR . 7.7 mt-30 81.88 -41.33 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 110.316 -174.844 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.3 t80 48.25 -163.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 110.925 174.005 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -147.75 145.64 28.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 108.307 -179.303 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -93.2 -44.92 8.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.385 1.053 . . . . 0.0 110.951 179.032 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -134.24 63.33 1.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.609 179.435 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.3 -176.86 19.62 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.508 1.13 . . . . 0.0 111.003 177.244 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -85.43 103.98 14.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 0.76 . . . . 0.0 110.449 179.355 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 46.0 t -96.82 142.11 29.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 108.284 -178.143 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 23.2 ptt180 -161.75 130.62 4.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 110.333 179.11 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 67.6 t80 -105.16 110.39 22.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.584 1.177 . . . . 0.0 110.967 179.457 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.9 mt -65.27 108.34 1.88 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.326 -178.893 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 74.4 t -75.27 -27.75 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.348 -179.174 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -68.78 -24.18 64.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 110.303 -178.24 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.468 ' O ' ' C ' ' A' ' 28' ' ' ASP . 6.6 tp10 -123.22 9.56 9.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 179.554 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . 0.468 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.0 p-10 35.28 69.39 0.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.596 1.185 . . . . 0.0 109.386 179.35 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.8 141.45 7.63 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 179.299 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.3 Cg_endo -68.76 150.96 74.57 Favored 'Trans proline' 0 N--CA 1.465 -0.191 0 C-N-CA 120.961 1.107 . . . . 0.0 112.322 178.073 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.3 113.07 6.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.601 1.188 . . . . 0.0 109.279 176.212 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 9.9 t -101.54 143.59 31.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 0.0 108.269 -175.361 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 14.0 t -133.87 141.57 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.333 175.603 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 7.9 t -92.87 157.35 16.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 108.325 -176.089 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -86.43 166.23 15.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 109.574 179.614 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 70.3 m -76.68 138.73 40.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.402 1.064 . . . . 0.0 109.993 -178.682 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 63.8 52.58 44.26 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.524 1.14 . . . . 0.0 111.011 178.167 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.553 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.2 OUTLIER -140.79 -179.9 6.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 0.762 . . . . 0.0 111.017 -179.187 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 6.1 m -87.74 165.56 2.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 177.185 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.87 -148.17 14.62 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.564 1.165 . . . . 0.0 111.022 -179.145 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 61.06 -95.84 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 0.78 . . . . 0.0 109.319 179.697 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -108.31 -24.69 11.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 110.321 -175.826 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 17.6 m 72.87 54.93 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 108.305 179.862 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -100.29 -16.27 17.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.428 1.08 . . . . 0.0 110.331 179.214 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . 0.553 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 1.7 t60 -126.56 162.65 25.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.645 -179.427 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -115.33 113.55 23.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.086 . . . . 0.0 109.359 -178.36 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 2.5 p-10 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.274 179.686 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 83.7 t60 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.62 -0.511 . . . . 0.0 109.62 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.407 ' CG ' ' N ' ' A' ' 6' ' ' ASN . 0.9 OUTLIER -155.09 157.89 38.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 111.001 -178.613 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.407 ' N ' ' CG ' ' A' ' 5' ' ' PHE . 17.7 m-80 -133.21 -68.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 109.334 -177.639 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 12.0 m-20 -154.32 154.91 34.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 -178.293 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 17.6 p -94.51 121.81 62.44 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 108.335 -178.782 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.85 -176.22 1.17 Allowed 'Trans proline' 0 CA--C 1.52 -0.221 0 C-N-CA 120.954 1.103 . . . . 0.0 112.323 -176.832 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 28.0 t70 -62.13 -28.47 69.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.0 t -63.36 136.01 57.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.998 177.39 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.548 ' O ' ' CG ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER 69.96 6.62 5.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.556 -177.773 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.486 ' C ' ' O ' ' A' ' 12' ' ' HIS . 24.7 p 30.86 -105.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.422 -178.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 19.7 mp0 -112.54 -49.49 2.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.299 -178.811 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.1 t80 66.18 18.14 10.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.959 -178.456 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -142.05 127.45 18.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 108.312 178.556 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.2 m-30 -55.72 -43.85 76.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.907 177.322 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.584 ' CD2' ' OH ' ' A' ' 38' ' ' TYR . 0.0 OUTLIER -160.25 96.2 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.598 176.1 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.42 ' HA2' ' ND1' ' A' ' 35' ' ' HIS . . . -172.37 -166.91 31.68 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.45 1.094 . . . . 0.0 111.024 178.556 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -83.68 160.32 21.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.469 0.747 . . . . 0.0 110.426 -179.934 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 50.8 t -129.54 127.29 40.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 108.289 179.837 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 70.4 mtt85 -142.94 148.49 36.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.265 -178.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 54.5 t80 -136.72 106.31 6.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 110.995 175.129 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.58 119.59 10.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.333 -178.58 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 57.7 t -83.74 -27.29 7.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 -173.788 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -70.04 -26.27 63.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.264 -177.268 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 44.0 mt-10 -118.2 4.33 11.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.264 179.507 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 38.2 t70 40.03 61.13 1.57 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.525 1.141 . . . . 0.0 109.256 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.2 pttp -144.61 146.16 31.15 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -179.38 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.83 167.98 21.6 Favored 'Trans proline' 0 CA--C 1.519 -0.26 0 C-N-CA 121.003 1.136 . . . . 0.0 112.314 178.238 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -164.97 106.68 0.82 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.412 1.07 . . . . 0.0 109.271 179.556 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.6 t -98.16 145.64 26.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 108.343 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 21.5 t -133.33 148.65 30.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 178.887 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 10.4 m -92.07 174.0 7.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 108.297 -178.069 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . 0.42 ' ND1' ' HA2' ' A' ' 19' ' ' GLY . 0.1 OUTLIER -109.78 47.31 0.95 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.606 1.191 . . . . 0.0 109.556 -176.239 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 66.69 144.49 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 110.019 174.695 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 57.34 50.88 61.19 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.525 1.141 . . . . 0.0 111.021 178.796 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.584 ' OH ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -127.06 165.85 18.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.418 0.716 . . . . 0.0 111.012 -176.194 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -145.37 -165.48 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 109.31 -177.111 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 77.24 -141.58 26.13 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.54 1.15 . . . . 0.0 110.955 175.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -139.51 132.49 29.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 0.782 . . . . 0.0 109.277 -179.052 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 66.1 mtt85 64.84 21.79 12.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 110.346 -177.526 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 4.4 m 62.55 38.64 12.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 108.31 -178.743 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 79.8 mt-10 -79.73 -24.43 41.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 176.592 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . 0.428 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 2.4 t60 -125.4 162.06 25.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.62 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -131.22 174.8 9.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.442 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 109.361 -179.824 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 29.5 p-80 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 41.3 p90 -52.41 147.47 8.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.027 -177.843 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.453 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.3 OUTLIER -147.26 -84.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.059 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . 0.447 ' C ' ' HD3' ' A' ' 9' ' ' PRO . 0.7 OUTLIER -117.17 9.28 13.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.338 177.848 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.547 ' N ' ' CD ' ' A' ' 9' ' ' PRO . 27.4 p 45.95 46.48 3.22 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 108.301 176.501 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . 0.547 ' CD ' ' N ' ' A' ' 8' ' ' CYS . 61.1 Cg_endo -68.79 118.08 5.43 Favored 'Trans proline' 0 CA--C 1.52 -0.205 0 C-N-CA 120.946 1.097 . . . . 0.0 112.304 174.416 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.8 p30 -176.06 30.77 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 173.634 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 13.8 t 54.85 162.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.954 -171.173 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 30.4 m80 47.52 33.51 2.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.661 -176.661 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 68.4 p -56.35 -62.5 1.68 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 0.0 110.382 -178.79 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 39.6 mt-30 -47.11 -56.94 5.66 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 110.236 176.652 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 51.95 21.08 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 110.989 177.196 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 65.3 m -153.15 147.55 25.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 0.0 108.3 -177.54 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 54.8 m-85 -65.56 -35.88 82.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 111.021 -179.729 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 7.3 t60 -160.1 94.88 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.654 178.555 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -179.37 149.8 8.96 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.527 1.142 . . . . 0.0 110.959 -178.789 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -63.11 170.54 2.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 0.748 . . . . 0.0 110.386 178.291 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 22.2 t -122.28 150.96 41.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.346 -179.288 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 71.1 ttt180 -156.23 141.51 17.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.35 175.545 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 72.0 t80 -153.38 96.29 2.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.994 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 28' ' ' ASP . 28.7 tp -60.55 105.49 0.44 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -178.178 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 52.2 t -67.63 -25.49 33.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.607 1.192 . . . . 0.0 109.371 -174.483 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 75.4 mt-30 -62.45 -37.68 86.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.329 -177.19 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 64.0 mm-40 -120.82 7.3 10.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 0.0 110.33 -178.108 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . 0.41 ' N ' ' O ' ' A' ' 24' ' ' LEU . 6.5 m-20 42.63 68.47 0.48 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 -177.831 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 25.3 mtmm -128.75 116.13 19.34 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.585 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.83 162.15 42.59 Favored 'Trans proline' 0 CA--C 1.52 -0.218 0 C-N-CA 121.008 1.138 . . . . 0.0 112.296 177.666 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -172.47 124.53 0.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.126 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 36.9 t -103.94 144.31 31.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 108.336 177.837 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 95.8 t -123.6 135.61 62.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.166 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -95.14 158.58 15.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 108.284 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 47.4 m170 -100.4 -74.04 0.62 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.526 1.142 . . . . 0.0 109.62 -174.84 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 8.8 p -177.71 148.82 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.589 1.18 . . . . 0.0 109.942 -178.857 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 87.81 29.66 20.28 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.529 1.143 . . . . 0.0 110.993 178.565 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 87.6 m-85 -145.66 179.33 7.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 0.767 . . . . 0.0 110.955 179.175 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 2.9 t -139.01 -54.84 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.355 -176.841 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -51.45 156.62 3.23 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.436 1.085 . . . . 0.0 111.046 -179.388 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -65.4 -41.28 93.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.529 0.782 . . . . 0.0 109.286 -179.114 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -82.36 -2.96 54.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.695 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 9.0 m 68.4 25.82 6.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 0.0 108.269 179.18 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 47.9 tt0 -71.48 -41.56 69.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.337 177.636 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 38.6 t60 -90.14 137.54 32.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.621 179.545 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -102.42 46.11 0.94 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -178.117 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 38.6 t0 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.313 -178.57 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 29.3 p-80 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.593 -0.521 . . . . 0.0 109.593 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 45.6 t80 47.49 70.39 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 -179.469 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -94.62 -157.07 0.54 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.251 -178.467 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -85.47 11.98 9.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -178.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 66.64 104.93 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 108.295 177.004 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.73 -175.77 1.02 Allowed 'Trans proline' 0 N--CA 1.464 -0.222 0 C-N-CA 121.011 1.14 . . . . 0.0 112.301 175.117 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.496 ' O ' ' C ' ' A' ' 11' ' ' SER . 1.5 m-20 -47.27 -65.57 0.54 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 109.281 178.108 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.496 ' C ' ' O ' ' A' ' 10' ' ' ASP . 22.0 p 31.64 -98.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.019 179.751 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 10' ' ' ASP . 38.8 m80 -85.56 93.23 8.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.629 -178.619 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 p -88.39 175.5 7.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.356 178.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 38.7 mt-30 52.79 25.81 4.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 110.233 -177.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -102.65 -12.22 17.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 111.009 -179.808 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.9 m -148.32 119.99 8.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 108.298 177.794 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 55.0 t80 -84.69 -27.17 27.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.56 1.162 . . . . 0.0 110.989 -178.538 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.6 t-160 -163.21 93.42 0.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.093 . . . . 0.0 109.603 -178.662 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 163.45 -177.17 39.47 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.47 1.106 . . . . 0.0 110.999 175.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.432 ' N ' ' O ' ' A' ' 33' ' ' VAL . 0.1 OUTLIER -82.12 175.59 10.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.509 0.77 . . . . 0.0 110.38 179.165 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 42.3 t -140.02 143.76 36.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 108.331 179.561 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 94.0 mtt-85 -144.87 151.43 38.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 1.144 . . . . 0.0 110.296 175.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 34.2 t80 -149.07 106.6 3.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.027 -179.66 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.7 tp -72.59 95.74 1.88 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.252 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 74.3 t -63.9 -23.81 34.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.31 -177.177 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 52.5 mt-30 -55.66 -41.14 73.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 110.329 -177.291 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.7 mt-10 -121.46 8.96 10.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 110.327 -179.442 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 9.7 t70 51.66 41.1 28.64 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.497 1.123 . . . . 0.0 109.339 -178.469 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 90.5 mttt -102.75 112.76 65.95 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.245 -178.509 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 60.9 Cg_endo -68.82 149.1 72.4 Favored 'Trans proline' 0 N--CA 1.464 -0.211 0 C-N-CA 120.976 1.117 . . . . 0.0 112.282 177.091 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -163.65 102.88 0.92 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 178.461 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.8 t -96.76 143.74 27.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 108.278 -177.504 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 20' ' ' THR . 48.9 t -105.91 108.5 25.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 175.697 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -98.61 26.94 5.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 -170.427 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER 53.52 85.35 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.627 1.204 . . . . 0.0 109.619 176.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 46.6 t -45.62 141.53 2.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.143 . . . . 0.0 110.064 -177.797 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 130.95 -14.68 5.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.455 1.097 . . . . 0.0 111.067 -179.288 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 7.4 m-85 -87.46 169.38 12.27 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.405 0.709 . . . . 0.0 111.068 -178.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 59.8 t -105.45 -49.83 8.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.287 -174.202 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -49.8 158.52 1.44 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -176.909 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -45.25 -51.34 10.91 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.438 0.728 . . . . 0.0 109.293 -179.606 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -106.42 -76.28 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 110.3 176.879 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 22.8 m -159.65 32.73 0.19 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.418 1.074 . . . . 0.0 108.32 -176.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 37.9 tt0 -78.86 -26.49 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 110.262 179.816 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -134.71 159.98 39.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.597 179.536 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -150.41 132.64 15.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -177.686 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 41.9 t0 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 109.285 178.978 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.525 -0.546 . . . . 0.0 109.525 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.484 ' CZ ' ' CD2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.55 154.1 1.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 111.03 -178.097 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 7' ' ' ASP . 1.7 m120 -169.78 -176.14 2.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.029 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . 0.452 ' O ' ' C ' ' A' ' 8' ' ' CYS . 3.1 m-20 -37.36 103.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.323 175.009 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.572 ' SG ' ' HD3' ' A' ' 9' ' ' PRO . 0.1 OUTLIER -41.21 -63.15 0.85 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 108.31 -168.413 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . 0.572 ' HD3' ' SG ' ' A' ' 8' ' ' CYS . 61.0 Cg_endo -68.83 104.73 1.21 Allowed 'Trans proline' 0 N--CA 1.465 -0.179 0 C-N-CA 121.018 1.145 . . . . 0.0 112.244 -173.781 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.446 ' O ' ' CB ' ' A' ' 11' ' ' SER . 65.6 m-20 -147.62 18.41 1.16 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.272 168.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.446 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 0.4 OUTLIER 158.54 132.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.972 -172.486 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 26.7 m80 59.07 29.47 19.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.514 -175.896 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.4 t -80.98 -2.05 46.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.086 . . . . 0.0 110.38 -179.006 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 46.9 mt-30 -94.67 16.48 15.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 110.245 176.725 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 13.1 m-85 -103.56 2.0 32.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 111.07 -179.654 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -145.41 120.2 9.9 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.519 1.137 . . . . 0.0 108.298 -178.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 43.0 m-85 -102.06 -35.32 8.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.097 . . . . 0.0 111.015 -179.009 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -152.88 79.13 1.2 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.636 -179.559 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -171.52 165.19 38.11 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.519 1.137 . . . . 0.0 110.997 176.563 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -51.36 149.22 4.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.379 179.242 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 27.8 p -124.77 128.62 49.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 0.0 108.287 -175.374 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 42.5 mtt180 -146.92 121.06 9.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 178.508 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.5 t80 -146.74 122.76 10.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.988 179.05 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.484 ' CD2' ' CZ ' ' A' ' 5' ' ' PHE . 3.2 mt -72.89 -172.6 1.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 177.622 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.5 t -129.83 -56.34 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.464 1.102 . . . . 0.0 109.248 179.134 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 42.4 mm-40 -58.92 -30.03 67.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.341 -178.49 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.444 ' O ' ' C ' ' A' ' 28' ' ' ASP . 2.6 mp0 -110.73 -5.21 15.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 110.255 178.815 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . 0.444 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.9 p-10 36.29 57.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 109.299 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 17.7 mtmm -110.84 110.08 57.26 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.256 -178.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.96 155.59 68.01 Favored 'Trans proline' 0 CA--C 1.52 -0.192 0 C-N-CA 120.971 1.114 . . . . 0.0 112.265 175.891 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -171.19 113.05 0.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.319 179.214 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 18.6 m -118.95 151.31 38.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 108.334 -179.659 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 48.8 t -129.17 141.43 46.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 109.376 178.793 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.3 m -73.67 164.31 26.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 108.341 -176.825 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -102.45 32.46 3.57 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.454 1.096 . . . . 0.0 109.677 -177.89 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.5 p 48.21 73.16 0.22 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 109.993 177.201 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 165.02 44.13 0.02 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 176.913 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 -159.5 -179.64 8.1 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.516 0.774 . . . . 0.0 110.965 -177.611 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 44.5 t -68.93 -64.37 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 147.83 -165.94 28.83 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.713 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.73 -88.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 0.748 . . . . 0.0 109.276 -179.705 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 75.9 mtm-85 -96.74 -21.96 17.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.441 1.088 . . . . 0.0 110.316 -176.144 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 72.55 28.57 2.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.268 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 83.6 tt0 -85.35 -41.34 15.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.336 -178.836 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -91.3 147.59 22.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 109.569 -178.158 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -109.02 105.86 15.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.465 1.103 . . . . 0.0 109.254 -177.361 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 32.9 t0 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.354 178.38 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . 0.486 ' O ' ' CD1' ' A' ' 24' ' ' LEU . 20.7 p80 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.578 -0.527 . . . . 0.0 109.578 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.493 ' CZ ' ' HB2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER 166.08 161.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 110.97 -179.835 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -169.23 -169.61 0.98 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 178.038 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -60.0 171.62 0.93 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.358 179.555 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -139.52 133.14 15.66 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.288 -179.003 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.83 131.99 23.83 Favored 'Trans proline' 0 CA--C 1.52 -0.201 0 C-N-CA 121.017 1.145 . . . . 0.0 112.31 173.901 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.1 p-10 -60.99 -51.68 68.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.023 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 13' ' ' THR . 98.9 p 40.31 34.91 0.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.94 -179.374 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 26.5 m80 49.44 -95.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.505 1.128 . . . . 0.0 109.52 -177.365 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.411 ' N ' ' O ' ' A' ' 11' ' ' SER . 14.4 t 45.8 23.49 0.16 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 110.413 179.3 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 45.4 mt-30 46.96 55.75 7.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 0.0 110.309 179.591 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -90.6 -154.71 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 111.058 -179.788 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -64.82 104.33 0.83 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 108.319 -177.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 69.6 m-85 -72.7 -34.14 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.549 1.155 . . . . 0.0 110.998 -179.519 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.8 t60 -149.22 81.02 1.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 109.624 -178.777 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -176.09 -152.61 9.72 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 178.442 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -98.8 161.49 13.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 0.73 . . . . 0.0 110.38 177.662 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -146.93 147.87 31.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 108.315 179.443 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 23.8 ptt180 -164.72 144.04 7.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 -179.255 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 66.1 t80 -116.35 111.15 19.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.986 179.477 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.493 ' HB2' ' CZ ' ' A' ' 5' ' ' PHE . 34.2 tp -65.18 124.23 21.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.244 179.048 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 38.6 t -87.44 -24.56 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.325 -175.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 48.5 mt-30 -59.99 -38.24 82.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.303 -176.722 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 47.6 mt-10 -124.64 14.69 8.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 -178.548 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.4 p-10 39.61 52.8 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 -177.795 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -122.49 134.54 24.95 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 109.252 -178.171 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.88 156.95 63.75 Favored 'Trans proline' 0 CA--C 1.52 -0.193 0 C-N-CA 120.964 1.109 . . . . 0.0 112.292 176.476 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -152.13 129.78 11.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 177.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 44.3 t -111.94 144.09 41.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 108.278 -178.205 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.8 t -132.34 142.99 41.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 176.23 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 8.1 t -114.99 154.11 29.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 108.303 -177.759 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 24.9 m170 -96.67 156.63 16.26 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.523 1.139 . . . . 0.0 109.582 -179.425 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 37.1 t -62.39 139.81 58.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 110.047 -178.846 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 118.22 -16.05 11.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.456 1.098 . . . . 0.0 110.923 178.898 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 68.6 m-85 -107.25 -178.64 3.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 0.751 . . . . 0.0 110.963 -178.75 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.401 ' CG2' ' N ' ' A' ' 47' ' ' ASP . 2.3 t -115.86 -63.19 2.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.416 1.072 . . . . 0.0 109.313 -175.014 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -73.24 165.49 54.8 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.537 1.148 . . . . 0.0 110.993 -175.599 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -72.92 -32.27 65.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 0.735 . . . . 0.0 109.262 179.369 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.81 -16.37 58.39 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.49 1.119 . . . . 0.0 110.256 178.143 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 3.1 m 72.3 29.73 2.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 108.31 177.619 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -72.97 -40.4 65.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 110.248 177.388 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 18.6 t60 -102.12 146.05 28.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.58 1.175 . . . . 0.0 109.605 179.363 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -118.0 107.2 13.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.316 -177.842 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.401 ' N ' ' CG2' ' A' ' 39' ' ' VAL . 6.3 t70 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.307 -177.648 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . 0.429 ' O ' ' O ' ' A' ' 5' ' ' PHE . 9.9 t60 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.589 -0.523 . . . . 0.0 109.589 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.429 ' O ' ' O ' ' A' ' 4' ' ' HIS . 0.5 OUTLIER 59.66 132.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.996 179.46 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 15.7 m120 -156.59 132.73 9.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -177.213 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 59.27 -179.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.296 176.503 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -163.39 125.45 1.6 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 108.299 178.492 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.8 179.0 3.46 Favored 'Trans proline' 0 N--CA 1.464 -0.251 0 C-N-CA 121.038 1.159 . . . . 0.0 112.268 172.722 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 21.2 t70 -125.09 -51.38 1.67 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.591 1.182 . . . . 0.0 109.312 -175.677 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' SER . . . . . 0.406 ' O ' ' O ' ' A' ' 12' ' ' HIS . 47.0 t -63.6 89.46 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.941 -172.813 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.406 ' O ' ' O ' ' A' ' 11' ' ' SER . 22.4 m80 50.89 96.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.522 1.139 . . . . 0.0 109.527 174.611 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 14' ' ' GLN . 0.5 OUTLIER -150.32 -74.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 1.072 . . . . 0.0 110.445 -178.562 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . 0.475 ' N ' ' OG1' ' A' ' 13' ' ' THR . 1.0 OUTLIER -110.62 -12.59 14.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.302 176.689 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.414 ' O ' ' O ' ' A' ' 14' ' ' GLN . 0.1 OUTLIER 50.45 101.7 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.399 1.062 . . . . 0.0 111.034 175.597 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -166.92 130.27 1.86 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 108.277 173.52 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 81.7 m-85 -93.53 -51.35 4.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 -179.643 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.509 ' NE2' ' CD2' ' A' ' 38' ' ' TYR . 56.8 p-80 -116.54 51.47 0.98 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.569 1.168 . . . . 0.0 109.649 178.755 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.53 123.07 1.81 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.526 1.142 . . . . 0.0 111.038 174.293 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -45.84 106.22 0.07 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.469 0.747 . . . . 0.0 110.336 -178.896 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 18.9 p -66.95 142.98 57.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 108.321 -174.169 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -148.53 141.49 24.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 176.142 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.9 t80 -136.18 103.96 5.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 111.046 179.152 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.414 ' O ' ' N ' ' A' ' 28' ' ' ASP . 0.4 OUTLIER -68.97 97.49 0.86 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 -178.899 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 55.5 t -67.17 -29.78 47.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 109.341 -175.64 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 58.0 mm-40 -66.33 -31.46 72.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.265 -176.065 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 61.2 mm-40 -116.67 4.47 13.11 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.557 1.16 . . . . 0.0 110.246 -179.542 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . 0.414 ' N ' ' O ' ' A' ' 24' ' ' LEU . 33.2 t70 43.13 51.67 5.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -177.668 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.9 mmmt -124.84 128.46 24.87 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -177.772 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.82 161.02 47.3 Favored 'Trans proline' 0 N--CA 1.464 -0.238 0 C-N-CA 120.991 1.127 . . . . 0.0 112.273 177.901 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -165.29 152.59 10.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.379 177.407 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 72.9 m -140.24 143.86 36.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.586 1.179 . . . . 0.0 108.322 177.134 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 44.0 t -114.0 90.49 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.135 . . . . 0.0 109.361 174.89 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 7.7 m -70.31 153.92 42.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 108.268 -172.335 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 5.5 m170 -104.32 136.82 43.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.584 -179.841 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 81.4 p -55.63 153.43 7.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.588 1.18 . . . . 0.0 110.002 -177.133 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 99.84 40.18 3.18 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.507 1.129 . . . . 0.0 111.005 179.058 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.509 ' CD2' ' NE2' ' A' ' 18' ' ' HIS . 2.6 p90 -161.58 -171.3 2.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.51 0.771 . . . . 0.0 111.054 178.746 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 82.1 t -85.06 -84.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -171.078 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 166.33 -132.24 2.58 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 -175.79 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 60.94 -92.87 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 0.751 . . . . 0.0 109.295 -178.262 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -141.43 37.61 1.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.323 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 58.36 32.81 22.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 108.274 -179.2 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -93.16 -21.08 19.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 -178.131 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -131.48 150.43 52.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 109.628 -179.895 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -146.28 118.08 8.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 109.264 -178.352 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 18.4 t0 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 109.306 179.296 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 31.7 t60 . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.608 -0.515 . . . . 0.0 109.608 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -119.87 87.15 2.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.44 1.087 . . . . 0.0 110.934 177.486 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -146.11 -165.85 2.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -175.403 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 66.72 24.72 9.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.3 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.421 ' O ' ' SG ' ' A' ' 8' ' ' CYS . 7.7 p -48.39 115.83 4.54 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 108.326 -177.501 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . 0.491 ' O ' ' CB ' ' A' ' 10' ' ' ASP . 61.2 Cg_endo -68.8 -170.95 0.36 Allowed 'Trans proline' 0 CA--C 1.52 -0.208 0 C-N-CA 120.929 1.086 . . . . 0.0 112.358 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . 0.491 ' CB ' ' O ' ' A' ' 9' ' ' PRO . 4.7 m-20 81.46 -12.98 0.94 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 179.053 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 15.9 t 41.14 33.8 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 110.018 -179.095 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 15.4 m80 56.67 104.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.583 -179.042 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.7 t -151.5 -49.04 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.415 1.072 . . . . 0.0 110.395 -179.91 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 46.7 mt-30 -141.55 61.84 1.47 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.297 -177.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 17.1 m-85 -154.98 -52.64 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.13 . . . . 0.0 111.018 179.039 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -156.38 125.28 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 108.307 178.502 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 96.8 m-85 -95.96 -50.19 4.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 110.975 175.598 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.448 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 53.1 p-80 -109.65 61.41 0.6 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.139 . . . . 0.0 109.59 173.396 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -159.48 160.72 31.62 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.557 1.161 . . . . 0.0 111.01 -179.515 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -74.28 172.02 12.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 0.747 . . . . 0.0 110.32 179.014 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -134.73 158.34 44.38 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.471 1.107 . . . . 0.0 108.251 179.704 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 63.0 ttt180 -166.74 136.43 3.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 110.296 -178.252 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 48.6 t80 -135.14 116.91 15.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 176.508 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 6.7 mp -75.41 117.11 16.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.247 -179.303 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 95.7 t -79.21 -26.39 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.278 -179.411 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -67.11 -28.45 68.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.33 -176.272 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.421 ' O ' ' C ' ' A' ' 28' ' ' ASP . 91.4 mt-10 -125.55 8.13 7.66 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 110.312 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . 0.421 ' C ' ' O ' ' A' ' 27' ' ' GLU . 68.2 m-20 38.7 72.06 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.294 179.294 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.7 ptpt -149.31 134.7 9.64 Favored Pre-proline 0 C--N 1.326 -0.422 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 178.672 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.79 166.39 26.43 Favored 'Trans proline' 0 CA--C 1.52 -0.211 0 C-N-CA 121.0 1.133 . . . . 0.0 112.292 178.676 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -164.73 117.59 1.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.125 . . . . 0.0 109.279 178.083 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 7.1 t -98.51 144.8 27.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 108.27 -178.509 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 48.0 t -136.28 148.45 27.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 0.0 109.218 177.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 54.2 m -125.25 164.85 19.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.12 . . . . 0.0 108.25 -179.578 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 75.6 m-70 -90.04 -77.82 0.39 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.557 -172.789 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 169.88 169.94 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 110.049 -177.546 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 71.54 44.38 50.23 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.467 1.104 . . . . 0.0 111.02 177.524 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.519 ' CE2' ' O ' ' A' ' 39' ' ' VAL . 3.5 p90 -162.75 -175.16 4.28 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.509 0.77 . . . . 0.0 111.013 -179.743 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.519 ' O ' ' CE2' ' A' ' 38' ' ' TYR . 13.7 m -83.56 -145.04 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.575 1.172 . . . . 0.0 109.331 -176.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -123.05 -121.76 2.7 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.462 1.101 . . . . 0.0 111.079 178.011 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 59.11 -96.79 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 0.769 . . . . 0.0 109.352 -179.563 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 80.3 mtm-85 -148.8 37.59 0.81 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.311 -176.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 58.92 36.96 24.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 108.312 179.206 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 28.8 tt0 -85.84 -28.21 24.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.573 1.17 . . . . 0.0 110.29 -178.914 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -138.21 160.17 40.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.156 . . . . 0.0 109.601 -178.849 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -139.82 119.65 13.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -179.291 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.381 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 38.8 m80 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.588 -0.523 . . . . 0.0 109.588 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.414 ' O ' ' CG ' ' A' ' 5' ' ' PHE . 5.7 t80 -178.83 72.61 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 111.002 -179.409 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 24.0 m120 -153.41 -61.39 0.14 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.105 . . . . 0.0 109.306 -177.062 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -62.6 144.66 55.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 179.15 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 p -144.74 125.84 7.69 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.095 . . . . 0.0 108.297 -178.165 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.8 175.39 7.34 Favored 'Trans proline' 0 CA--C 1.52 -0.199 0 C-N-CA 120.895 1.063 . . . . 0.0 112.318 175.614 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -84.82 -57.73 3.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 -179.235 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.7 t -62.1 112.34 2.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.977 179.631 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.517 ' O ' ' CB ' ' A' ' 13' ' ' THR . 0.0 OUTLIER 68.32 150.79 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.666 -178.563 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.517 ' CB ' ' O ' ' A' ' 12' ' ' HIS . 0.5 OUTLIER 82.18 -34.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 110.376 -177.067 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 21.2 tt0 -89.73 33.74 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.297 174.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.409 ' CZ ' ' HA ' ' A' ' 12' ' ' HIS . 18.0 m-85 -79.13 69.16 5.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 110.945 178.872 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -160.85 127.21 4.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 0.0 108.354 -179.908 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 84.0 m-85 -81.64 -28.56 33.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 111.021 179.518 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 61.5 t60 -150.23 71.64 1.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 109.596 178.85 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -162.86 171.42 38.65 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.559 1.162 . . . . 0.0 111.008 179.048 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -74.91 159.04 32.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 0.752 . . . . 0.0 110.409 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 36.5 t -122.94 135.31 54.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 108.263 -178.267 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -154.69 160.76 41.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.272 177.773 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 58.8 t80 -152.24 118.51 5.58 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.506 1.129 . . . . 0.0 110.958 178.751 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.25 118.12 13.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.272 179.093 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 76.9 t -85.68 -25.73 6.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 -175.255 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 73.2 mt-30 -68.71 -33.79 74.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.308 -178.411 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . 0.442 ' O ' ' C ' ' A' ' 28' ' ' ASP . 8.5 mp0 -116.04 9.54 14.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.428 1.08 . . . . 0.0 110.286 -179.368 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . 0.442 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.0 p-10 36.5 66.2 0.41 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.329 -179.647 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.6 144.96 26.64 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 109.35 -179.569 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.72 160.91 47.58 Favored 'Trans proline' 0 CA--C 1.52 -0.203 0 C-N-CA 121.003 1.135 . . . . 0.0 112.289 -178.467 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -161.65 99.85 1.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 178.087 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 6.2 t -106.16 148.85 27.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 108.318 178.67 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 14.6 t -127.94 153.77 37.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.085 . . . . 0.0 109.29 178.225 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 3.6 t -84.28 160.76 20.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 108.285 179.546 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -94.05 8.67 40.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 109.537 -178.113 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.3 t 70.3 146.56 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 110.011 178.816 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 77.26 11.08 85.86 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.518 1.136 . . . . 0.0 110.95 -179.826 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.447 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 7.1 m-85 -132.58 152.69 51.53 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.486 0.757 . . . . 0.0 111.038 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 51.0 t -144.04 -92.05 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.132 . . . . 0.0 109.282 -177.069 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 36.02 -132.64 0.75 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.499 1.124 . . . . 0.0 110.986 -177.447 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -117.81 105.45 11.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 0.732 . . . . 0.0 109.285 176.925 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.8 ttp180 75.37 31.48 0.78 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 -179.697 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 39.7 m 67.87 46.09 1.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 108.254 178.297 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -91.96 -30.86 15.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 110.321 177.719 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . 0.447 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 20.9 t60 -98.92 157.19 16.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.546 1.154 . . . . 0.0 109.62 -178.162 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -115.95 105.19 12.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 179.725 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 21.7 t70 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.429 1.081 . . . . 0.0 109.299 -179.808 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 22.7 p-80 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.581 -0.526 . . . . 0.0 109.581 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 15.6 t80 49.05 73.45 0.23 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 111.057 179.053 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 10.4 m120 -108.43 -85.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -178.817 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 t0 -141.28 15.97 2.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.264 179.781 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 68.02 130.71 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 108.333 -179.89 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.79 -178.77 2.12 Favored 'Trans proline' 0 N--CA 1.464 -0.206 0 C-N-CA 120.974 1.116 . . . . 0.0 112.313 179.407 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -67.71 -20.25 65.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.921 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.9 m -49.72 -36.21 24.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 110.042 178.694 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 21.6 m80 -123.08 51.59 1.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.62 179.157 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 11.6 t -62.06 -22.59 65.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.412 -177.559 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -107.0 -103.22 0.35 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.253 178.765 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 59.83 14.11 3.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.982 -176.43 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.1 p -174.83 161.82 3.12 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.505 1.128 . . . . 0.0 108.241 179.11 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -73.58 -53.96 9.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.969 -175.056 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.547 ' CD2' ' CE2' ' A' ' 38' ' ' TYR . 0.6 OUTLIER -164.28 53.83 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.618 -179.852 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -119.56 -166.07 13.22 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.549 1.155 . . . . 0.0 110.981 175.387 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.496 ' HB ' ' CG1' ' A' ' 33' ' ' VAL . 0.2 OUTLIER -78.94 175.71 10.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 110.429 177.459 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 8.4 t -134.23 149.18 50.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 108.301 -177.559 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 8.7 ptm180 -157.88 150.56 22.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.344 177.923 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 5.9 t80 -154.35 108.48 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 111.037 178.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' A' ' 28' ' ' ASP . 0.5 OUTLIER -75.73 90.5 2.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.598 1.186 . . . . 0.0 109.345 -179.811 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 55.1 t -64.81 -27.87 43.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -176.266 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -67.11 -25.8 66.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.152 . . . . 0.0 110.314 -176.382 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 55.9 mm-40 -125.18 8.05 7.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 110.361 -179.872 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . 0.407 ' N ' ' O ' ' A' ' 24' ' ' LEU . 30.8 t0 44.39 69.5 0.42 Allowed 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.505 1.128 . . . . 0.0 109.34 -177.852 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 87.0 mttt -132.15 89.21 38.3 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.323 -178.918 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.3 Cg_endo -68.8 144.28 58.68 Favored 'Trans proline' 0 CA--C 1.52 -0.221 0 C-N-CA 120.952 1.101 . . . . 0.0 112.284 176.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -168.14 173.07 8.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -129.51 177.78 6.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.575 1.172 . . . . 0.0 108.257 176.755 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.496 ' CG1' ' HB ' ' A' ' 20' ' ' THR . 0.5 OUTLIER -141.15 157.66 22.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.089 . . . . 0.0 109.269 179.33 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -87.9 157.58 18.93 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 108.265 -174.843 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -101.08 3.63 41.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.687 178.011 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.5 m 75.32 138.68 0.06 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.47 1.107 . . . . 0.0 109.995 178.309 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 111.03 -8.19 29.28 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.421 1.075 . . . . 0.0 111.035 178.514 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' TYR . . . . . 0.547 ' CE2' ' CD2' ' A' ' 18' ' ' HIS . 5.3 p90 -161.71 168.38 23.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.575 0.809 . . . . 0.0 111.013 -178.498 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 5.5 m -145.38 -151.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.078 . . . . 0.0 109.278 179.434 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.419 ' O ' ' CB ' ' A' ' 41' ' ' ALA . . . 116.31 43.98 0.63 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 172.923 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' ALA . . . . . 0.419 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . 80.43 -66.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 0.796 . . . . 0.0 109.334 176.527 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 12.2 ttt180 -110.42 12.73 22.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 110.322 -174.331 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.532 ' HB3' ' CE2' ' A' ' 38' ' ' TYR . 72.7 m 69.66 74.11 0.23 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 108.309 176.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -136.91 -42.51 0.58 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.262 -177.622 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -88.63 135.33 33.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.418 1.073 . . . . 0.0 109.581 -177.498 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -103.67 110.27 22.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.339 -176.737 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 16.2 t0 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 179.818 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.602 ' C ' ' CG1' ' A' ' 2' ' ' VAL . 6.3 m . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.602 ' CG1' ' C ' ' A' ' 1' ' ' VAL . 0.9 OUTLIER 71.88 -49.59 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.589 1.181 . . . . 0.0 109.285 -177.416 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.477 ' N ' ' CG2' ' A' ' 2' ' ' VAL . 84.6 p -61.96 133.41 55.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.026 178.373 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 10.5 p-80 -153.27 163.54 39.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.599 -179.497 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.2 p90 -113.25 164.53 13.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.946 -178.784 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 6.6 m120 -161.89 -62.99 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.245 -179.092 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -82.52 94.71 7.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.445 1.09 . . . . 0.0 109.359 177.881 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.56 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER -68.49 -51.45 23.19 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 108.256 -177.416 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . 0.56 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.3 Cg_endo -68.79 121.14 8.01 Favored 'Trans proline' 0 CA--C 1.52 -0.198 0 C-N-CA 120.99 1.126 . . . . 0.0 112.274 -172.813 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.476 ' O ' ' CB ' ' A' ' 11' ' ' SER . 46.5 m-20 -155.33 37.51 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 175.881 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.476 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 1.4 m 84.73 -40.17 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.378 1.049 . . . . 0.0 110.037 179.227 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 64.6 m80 -71.15 -10.62 60.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.427 1.079 . . . . 0.0 109.547 -179.537 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 t -73.44 -8.31 55.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.392 178.664 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.2 tp-100 -74.19 -7.33 52.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.327 178.61 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 18.1 m-85 -85.63 1.9 47.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.979 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -134.12 114.29 12.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 108.224 -177.323 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 76.4 t80 -93.25 -43.54 8.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 111.028 -178.831 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 51.2 t60 -141.23 76.71 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 109.595 -178.612 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -173.96 160.46 30.39 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 177.394 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -54.49 148.71 11.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 0.742 . . . . 0.0 110.36 179.257 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 28.8 t -125.43 125.97 44.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.592 1.182 . . . . 0.0 108.213 -176.69 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 42.4 mtt180 -143.52 121.31 11.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.159 . . . . 0.0 110.328 178.106 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 38.2 t80 -119.05 111.5 18.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 0.0 110.939 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.2 tp -68.08 102.47 1.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 177.65 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 68.1 t -70.8 -60.15 2.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.369 -171.705 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 50.8 mt-30 -50.18 -29.79 10.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 0.0 110.283 -177.241 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.607 ' O ' ' C ' ' A' ' 28' ' ' ASP . 34.8 mt-10 -123.86 63.14 1.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 110.269 172.478 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . 0.607 ' C ' ' O ' ' A' ' 27' ' ' GLU . 2.7 m-20 -24.82 95.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 -175.305 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.484 ' N ' ' O ' ' A' ' 27' ' ' GLU . 52.5 mttm -149.84 114.55 3.45 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.152 . . . . 0.0 109.309 177.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.4 Cg_endo -68.73 145.37 62.99 Favored 'Trans proline' 0 CA--C 1.519 -0.229 0 C-N-CA 120.969 1.113 . . . . 0.0 112.354 178.305 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -161.57 114.82 1.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.6 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 14.2 m -117.51 152.21 35.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 108.355 -178.056 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 45.9 t -125.72 138.09 55.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.288 178.368 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -72.56 155.6 39.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 108.306 -177.514 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -88.03 -86.43 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.539 -176.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.2 t -174.46 156.12 2.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 0.0 109.985 -178.791 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 59.77 36.02 88.41 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.538 1.149 . . . . 0.0 111.043 178.252 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.46 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.5 OUTLIER -137.54 177.57 7.77 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 0.79 . . . . 0.0 111.038 -179.688 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -141.05 176.27 4.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.307 179.918 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 81.0 172.25 45.92 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.522 1.138 . . . . 0.0 110.985 -179.491 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -86.19 -40.49 15.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.602 0.824 . . . . 0.0 109.315 -179.215 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 84.7 mtp180 -82.58 -17.26 45.46 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.627 1.205 . . . . 0.0 110.295 -178.682 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 17.4 m 68.95 50.16 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 108.294 178.679 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -93.2 -27.64 16.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 178.647 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . 0.46 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -106.13 146.57 30.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.582 -177.508 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.471 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -114.29 102.9 10.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.426 1.079 . . . . 0.0 109.293 -178.303 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.471 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 3.0 p30 49.22 178.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.431 1.082 . . . . 0.0 109.289 -178.651 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 8.7 tp 61.37 25.41 15.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.529 1.143 . . . . 0.0 109.357 -179.721 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -147.54 49.37 1.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.317 179.633 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.977 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 13.7 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 81.2 t -75.74 -44.39 39.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 109.288 179.902 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 36.4 m -66.67 144.34 56.44 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.571 1.169 . . . . 0.0 110.06 179.528 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -165.87 109.3 0.8 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.535 1.147 . . . . 0.0 109.584 -178.678 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 4.2 t80 42.17 82.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 111.011 -178.734 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 179.31 170.6 0.98 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -177.304 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 60.93 23.2 13.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.233 179.637 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.4 t -52.49 137.48 41.38 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.439 1.087 . . . . 0.0 108.309 -178.701 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.74 176.08 6.43 Favored 'Trans proline' 0 N--CA 1.465 -0.196 0 C-N-CA 121.006 1.137 . . . . 0.0 112.316 176.536 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.562 ' O ' ' CB ' ' A' ' 11' ' ' SER . 23.2 t0 -91.78 69.97 5.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.316 -177.804 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.562 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 3.2 t 97.86 -24.88 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 110.027 167.329 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 41.1 m80 -64.65 -16.83 63.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.599 177.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.509 ' OG1' ' N ' ' A' ' 14' ' ' GLN . 0.2 OUTLIER -41.27 -83.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.414 1.071 . . . . 0.0 110.408 178.783 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.532 ' C ' ' CG ' ' A' ' 15' ' ' PHE . 0.1 OUTLIER -110.42 20.06 18.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 110.323 175.67 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.532 ' CG ' ' C ' ' A' ' 14' ' ' GLN . 0.2 OUTLIER 62.49 96.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.967 -179.168 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 2.1 m -129.25 -174.55 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.128 . . . . 0.0 108.343 -172.703 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -136.25 -48.28 0.65 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.469 1.106 . . . . 0.0 111.044 178.718 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 4.5 t-160 -149.67 82.69 1.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.436 1.085 . . . . 0.0 109.651 -179.021 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -169.25 160.5 33.84 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.11 . . . . 0.0 111.025 175.919 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.43 130.68 47.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 110.362 178.829 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -90.71 139.82 30.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 1.083 . . . . 0.0 108.286 -175.827 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 -146.6 142.73 28.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 174.577 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 14.5 t80 -142.85 102.83 4.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 111.013 177.329 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -69.71 87.26 0.5 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.276 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 73.2 t -58.19 -25.9 28.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.262 -177.301 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 46.3 mt-30 -54.86 -40.46 69.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.307 -176.484 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.2 mt-10 -130.69 16.18 5.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.588 1.18 . . . . 0.0 110.293 -179.328 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.1 t70 47.05 66.59 0.96 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.314 -177.832 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 94.4 mttt -115.87 100.57 53.65 Favored Pre-proline 0 C--N 1.326 -0.415 0 O-C-N 124.458 1.098 . . . . 0.0 109.306 -177.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.78 139.71 44.5 Favored 'Trans proline' 0 N--CA 1.464 -0.247 0 C-N-CA 120.953 1.102 . . . . 0.0 112.35 176.895 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -177.99 137.15 0.18 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.353 179.27 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 8.0 p -128.4 134.96 48.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 108.285 177.213 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 99.4 t -83.15 141.37 14.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 175.817 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 60.6 m -71.85 160.92 31.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.422 1.076 . . . . 0.0 108.308 -176.575 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -102.71 -60.2 1.58 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.588 -176.658 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 10.4 m -103.71 53.42 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 110.019 -175.885 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 49.91 29.15 13.36 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.502 1.126 . . . . 0.0 111.026 176.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.45 ' O ' ' C ' ' A' ' 39' ' ' VAL . 24.7 m-85 -57.43 -175.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.757 . . . . 0.0 111.053 178.165 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.45 ' C ' ' O ' ' A' ' 38' ' ' TYR . 22.4 t -38.1 -72.11 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.431 1.082 . . . . 0.0 109.302 -174.605 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 160.28 -59.5 0.31 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.584 1.177 . . . . 0.0 111.047 -179.194 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.66 -87.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 0.783 . . . . 0.0 109.252 -175.3 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 78.6 mtt85 -80.9 -22.09 40.03 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.45 1.094 . . . . 0.0 110.323 -175.915 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 21.5 m 64.03 30.46 13.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.09 . . . . 0.0 108.278 -179.59 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 9.2 pt-20 -79.02 -25.46 43.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.569 1.168 . . . . 0.0 110.263 -178.813 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -123.53 -172.74 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.645 -179.382 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -119.01 121.57 40.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.331 -179.453 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 -53.94 155.18 3.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 179.697 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -79.44 114.08 18.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 179.792 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 21.6 tp -152.32 67.99 0.85 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.261 -179.392 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 109.315 179.948 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 98.7 t . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 76.7 t -71.35 -57.29 7.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.547 1.154 . . . . 0.0 109.338 -179.616 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 49.8 m -76.78 78.76 3.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 110.07 179.123 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 7.4 t-160 -147.43 60.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.577 -178.826 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.0 p90 -144.64 167.76 21.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 177.876 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 34.8 m-80 -144.9 -65.35 0.34 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.451 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -88.5 177.76 6.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.385 177.258 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.43 ' HB3' ' HD3' ' A' ' 9' ' ' PRO . 11.6 t 177.24 -59.28 0.0 OUTLIER Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 108.337 179.398 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . 0.43 ' HD3' ' HB3' ' A' ' 8' ' ' CYS . 60.9 Cg_endo -68.79 134.63 30.61 Favored 'Trans proline' 0 CA--C 1.52 -0.183 0 C-N-CA 121.004 1.136 . . . . 0.0 112.292 -177.373 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -103.32 49.37 0.83 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.572 1.17 . . . . 0.0 109.321 176.225 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.4 p 72.75 20.18 3.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.996 -175.844 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 25.2 m80 58.41 88.01 0.07 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.116 . . . . 0.0 109.608 -179.271 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 34.2 p -91.86 -94.23 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.459 -178.717 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 80.0 mt-30 -139.86 44.68 1.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.324 178.226 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -122.73 -57.95 1.7 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 110.985 -178.596 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -150.85 123.83 8.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 108.272 179.509 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 1.3 t80 -102.87 -40.93 6.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.458 1.099 . . . . 0.0 110.962 177.87 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.414 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 46.8 p-80 -127.42 80.06 1.93 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.592 175.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -165.43 136.36 4.15 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.533 1.146 . . . . 0.0 110.967 176.202 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -51.4 110.84 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 110.35 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.2 t -85.38 126.65 33.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.097 . . . . 0.0 108.289 -173.442 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 72.5 mtt-85 -141.81 120.56 12.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 176.653 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 56.3 t80 -125.42 101.32 6.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 111.027 178.464 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.431 ' O ' ' N ' ' A' ' 28' ' ' ASP . 9.1 mp -64.16 99.79 0.29 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 -179.137 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 63.4 t -63.1 -28.52 45.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.137 . . . . 0.0 109.351 -176.075 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.4 pt20 -63.55 -29.26 70.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 110.268 -174.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 71.1 mm-40 -128.54 9.8 6.06 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.401 1.063 . . . . 0.0 110.259 -179.189 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 24' ' ' LEU . 9.8 m-20 42.15 50.96 4.46 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.481 1.113 . . . . 0.0 109.256 -176.884 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 36.9 mmtt -110.23 108.76 58.78 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.342 -177.35 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.81 149.39 72.73 Favored 'Trans proline' 0 N--CA 1.464 -0.211 0 C-N-CA 121.012 1.141 . . . . 0.0 112.307 177.532 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -163.88 117.45 1.48 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.233 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.2 m -111.0 149.86 30.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 108.311 178.739 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 2.8 t -126.08 88.01 1.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 109.235 177.165 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 62.9 m -71.46 143.4 50.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 108.295 -174.626 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -92.11 134.4 34.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.137 . . . . 0.0 109.667 -177.509 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 77.6 p -57.02 157.88 5.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.958 -177.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 104.16 34.07 3.8 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.52 1.137 . . . . 0.0 111.0 179.685 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.406 ' CD2' ' NE2' ' A' ' 18' ' ' HIS . 10.2 p90 -157.21 -169.73 3.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 0.791 . . . . 0.0 111.051 178.525 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 1.9 t -87.05 -145.81 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.408 -174.776 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -153.4 113.48 0.58 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.495 1.122 . . . . 0.0 110.987 -176.598 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -173.85 -82.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 0.782 . . . . 0.0 109.327 177.461 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.44 18.85 6.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.168 . . . . 0.0 110.309 170.588 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 6.8 m 59.13 47.88 11.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 108.315 -178.579 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -113.23 -9.65 13.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 110.287 178.52 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -131.18 151.46 51.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.083 . . . . 0.0 109.611 -179.651 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -147.27 123.31 10.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.308 -178.64 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 22.1 t70 -56.94 143.67 36.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 179.169 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -139.36 23.28 2.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.287 -179.311 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -156.12 70.53 0.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.133 . . . . 0.0 109.271 -179.882 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 179.836 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 29.1 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 16.8 m -74.06 -25.91 20.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 109.308 179.653 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 71.43 115.16 0.05 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.565 1.166 . . . . 0.0 110.034 -179.709 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 60.2 t60 -153.71 148.15 26.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.572 -179.723 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -146.34 167.74 22.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 -179.565 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 47.2 t30 -146.33 -55.62 0.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -179.073 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -75.23 -165.02 0.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 178.739 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.428 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER -179.54 -59.33 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 108.263 -175.644 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . 0.428 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.4 Cg_endo -68.68 129.54 18.98 Favored 'Trans proline' 0 CA--C 1.519 -0.262 0 C-N-CA 121.023 1.149 . . . . 0.0 112.323 -178.494 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -120.35 15.21 12.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.289 -177.249 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 75.2 p 50.48 61.04 3.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.039 -179.167 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 14.6 m80 65.67 83.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.14 . . . . 0.0 109.639 179.54 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -175.65 114.72 0.13 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 0.0 110.448 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 39.38 49.99 1.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.22 -178.693 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.8 t80 -119.23 174.85 6.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.587 1.179 . . . . 0.0 110.945 -174.173 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.9 p -112.34 165.51 12.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 108.279 -178.735 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 9.6 m-85 -105.55 -20.65 13.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.6 1.188 . . . . 0.0 110.974 177.51 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.807 ' O ' ' CG ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -166.88 69.3 0.1 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.514 1.134 . . . . 0.0 109.592 178.304 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -134.5 -145.64 5.27 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.432 1.083 . . . . 0.0 111.016 172.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -120.58 96.52 5.16 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.461 0.742 . . . . 0.0 110.445 176.433 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 30.5 p -75.62 131.82 40.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 108.304 -171.824 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.95 106.2 3.34 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 174.746 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 82.7 t80 -78.58 103.77 8.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.975 -179.259 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.11 108.93 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.333 177.432 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 12.5 t -78.33 -31.44 16.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 0.0 109.269 -172.793 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 40.4 mt-30 -59.26 -35.04 72.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.359 -174.375 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 14.7 mp0 -123.94 10.92 8.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.432 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 42.3 58.38 3.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 -179.294 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.0 mtpp -125.04 127.03 25.17 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 176.477 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.75 119.25 6.26 Favored 'Trans proline' 0 CA--C 1.52 -0.192 0 C-N-CA 120.962 1.108 . . . . 0.0 112.346 174.892 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -131.79 115.53 16.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.255 -179.541 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 52.7 t -117.16 144.01 45.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 0.0 108.224 -179.599 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.5 t -97.86 146.02 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.352 178.373 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -87.92 154.82 20.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 108.315 -176.722 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 38.1 m170 -108.51 -71.63 0.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.645 -177.116 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 76.7 p -167.4 154.65 8.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.989 -179.778 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 66.04 57.47 10.67 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.541 1.15 . . . . 0.0 111.045 179.622 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.556 ' OH ' ' CD2' ' A' ' 18' ' ' HIS . 22.1 m-85 -142.72 165.38 27.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 0.786 . . . . 0.0 110.998 -178.144 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 57.2 t -79.41 -61.62 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.147 . . . . 0.0 109.328 177.682 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 136.16 67.93 0.06 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.472 1.108 . . . . 0.0 111.032 -179.543 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -154.92 -92.04 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 0.756 . . . . 0.0 109.249 178.925 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.95 -10.44 21.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.238 178.041 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 29.5 m 72.84 54.22 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 0.0 108.28 -178.258 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 60.0 tt0 -114.04 -42.59 3.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 110.323 178.398 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.4 t60 -107.09 158.82 16.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.56 -178.216 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.438 ' HA ' ' HA ' ' A' ' 38' ' ' TYR . . . -113.78 102.16 9.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.27 -177.123 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 40.2 t0 59.64 164.34 0.05 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 70.22 145.76 0.06 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.072 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -156.38 71.61 0.72 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -178.803 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -179.882 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 26.9 m . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.421 ' O ' ' CG1' ' A' ' 2' ' ' VAL . 0.5 OUTLIER 70.67 7.17 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.365 179.302 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.3 t 60.84 49.43 6.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 110.029 -178.627 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 12.3 t-160 -77.12 -18.76 57.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.592 179.414 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.419 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.4 OUTLIER -97.61 179.23 4.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 111.025 179.764 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -176.84 176.98 1.39 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -178.821 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 57.93 -159.14 0.27 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 -177.513 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.515 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER 171.48 -54.64 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.36 -175.744 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . 0.515 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.4 Cg_endo -68.76 116.3 4.37 Favored 'Trans proline' 0 CA--C 1.519 -0.249 0 C-N-CA 121.003 1.135 . . . . 0.0 112.341 -178.181 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -98.98 -18.6 17.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.122 . . . . 0.0 109.311 -177.861 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.418 ' O ' ' CB ' ' A' ' 12' ' ' HIS . 40.3 m 50.88 78.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 -176.663 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.494 ' O ' ' CB ' ' A' ' 13' ' ' THR . 7.0 t60 79.6 -173.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.579 -175.681 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.494 ' CB ' ' O ' ' A' ' 12' ' ' HIS . 0.5 OUTLIER 83.14 -48.17 0.14 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.371 178.206 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 20.5 mt-30 -158.91 -93.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 177.083 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.6 t80 49.61 -158.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.993 178.694 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -155.88 169.11 25.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 108.265 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -92.85 -40.0 10.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.572 1.17 . . . . 0.0 111.051 -179.805 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -150.9 60.52 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.093 . . . . 0.0 109.612 179.061 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -143.47 155.46 26.09 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.527 1.142 . . . . 0.0 111.01 175.133 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -53.6 139.65 31.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 0.799 . . . . 0.0 110.381 -179.901 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 31.9 p -115.65 121.86 43.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 108.329 -175.929 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 39.3 mtt-85 -143.49 107.11 4.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.338 175.414 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 84.4 t80 -92.63 126.64 37.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 111.003 -177.031 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -80.78 124.35 28.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 177.619 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 75.2 t -90.66 -28.74 4.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 109.239 -179.195 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.5 pt20 -72.14 -25.3 61.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 110.228 -176.699 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 61.0 mm-40 -118.74 -0.71 11.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 110.332 178.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 46.36 46.86 13.86 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 0.0 109.236 -177.783 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.6 mmmt -127.48 125.38 23.86 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 109.37 -176.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.84 129.77 19.22 Favored 'Trans proline' 0 CA--C 1.521 -0.157 0 C-N-CA 120.986 1.124 . . . . 0.0 112.25 176.306 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -130.73 109.39 10.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.378 178.648 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 12.1 t -107.5 141.31 39.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.431 1.082 . . . . 0.0 108.356 -177.752 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 27.4 t -105.34 125.89 60.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.155 . . . . 0.0 109.286 174.068 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.8 t -74.28 160.92 30.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 108.274 -173.766 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -99.97 7.26 44.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.564 1.165 . . . . 0.0 109.639 -178.219 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.7 t 69.76 157.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 110.039 178.396 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 82.02 29.67 37.24 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.555 1.159 . . . . 0.0 110.947 179.871 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 64.0 m-85 -145.52 175.19 10.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 0.786 . . . . 0.0 111.014 -179.898 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 67.2 t -59.17 -50.48 79.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 -178.131 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 113.39 -9.99 24.26 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.104 . . . . 0.0 110.993 178.08 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -55.68 -69.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 0.0 109.316 179.539 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.5 13.52 4.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.466 1.103 . . . . 0.0 110.32 174.411 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 12.1 m 60.53 43.7 12.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 108.295 -178.443 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 35.7 tt0 -111.86 -39.06 4.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 110.337 178.456 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -99.58 161.0 13.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.596 -178.908 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -119.31 111.45 18.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 -176.839 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 34.0 t70 -66.87 -62.96 1.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.16 . . . . 0.0 109.243 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 7.6 mp 47.56 46.08 17.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.259 179.108 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 56.4 tp -141.73 -82.91 0.2 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.432 1.082 . . . . 0.0 109.295 179.205 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.107 . . . . 0.0 109.291 179.752 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.598 ' O ' ' C ' ' A' ' 2' ' ' VAL . 18.4 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.292 -0.632 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.598 ' C ' ' O ' ' A' ' 1' ' ' VAL . 0.7 OUTLIER 21.12 -92.6 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.304 -178.579 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.55 ' N ' ' O ' ' A' ' 1' ' ' VAL . 11.4 t -155.31 -178.77 7.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.988 -178.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 10.5 p-80 -158.62 163.22 37.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.664 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 16.1 p90 -62.66 157.86 19.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 110.989 179.858 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 29.4 m-80 -148.09 -55.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -139.14 144.62 38.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.362 179.407 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 30.7 p -116.11 132.66 23.14 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 0.0 108.242 -178.523 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.79 -97.39 0.01 OUTLIER 'Trans proline' 0 CA--C 1.52 -0.179 0 C-N-CA 120.993 1.129 . . . . 0.0 112.262 179.386 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.4 p30 172.32 42.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.437 1.085 . . . . 0.0 109.318 179.165 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 16.6 m -65.35 160.95 20.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.013 177.791 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.9 m-70 -69.26 86.95 0.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.082 . . . . 0.0 109.568 178.504 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.469 ' O ' ' CB ' ' A' ' 14' ' ' GLN . 7.2 t -138.82 20.24 2.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 110.338 -177.121 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.469 ' CB ' ' O ' ' A' ' 13' ' ' THR . 7.7 mt-30 81.88 -41.33 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 110.316 -174.844 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.3 t80 48.25 -163.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 110.925 174.005 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -147.75 145.64 28.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 108.307 -179.303 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -93.2 -44.92 8.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.385 1.053 . . . . 0.0 110.951 179.032 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -134.24 63.33 1.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.609 179.435 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.3 -176.86 19.62 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.508 1.13 . . . . 0.0 111.003 177.244 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -85.43 103.98 14.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 0.76 . . . . 0.0 110.449 179.355 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 46.0 t -96.82 142.11 29.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 108.284 -178.143 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 23.2 ptt180 -161.75 130.62 4.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 110.333 179.11 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 67.6 t80 -105.16 110.39 22.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.584 1.177 . . . . 0.0 110.967 179.457 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.9 mt -65.27 108.34 1.88 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.326 -178.893 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 74.4 t -75.27 -27.75 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.348 -179.174 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -68.78 -24.18 64.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 110.303 -178.24 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.468 ' O ' ' C ' ' A' ' 28' ' ' ASP . 6.6 tp10 -123.22 9.56 9.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 179.554 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . 0.468 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.0 p-10 35.28 69.39 0.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.596 1.185 . . . . 0.0 109.386 179.35 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.8 141.45 7.63 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 179.299 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.3 Cg_endo -68.76 150.96 74.57 Favored 'Trans proline' 0 N--CA 1.465 -0.191 0 C-N-CA 120.961 1.107 . . . . 0.0 112.322 178.073 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.3 113.07 6.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.601 1.188 . . . . 0.0 109.279 176.212 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 9.9 t -101.54 143.59 31.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 0.0 108.269 -175.361 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 14.0 t -133.87 141.57 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.333 175.603 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 7.9 t -92.87 157.35 16.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 108.325 -176.089 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -86.43 166.23 15.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 109.574 179.614 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 70.3 m -76.68 138.73 40.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.402 1.064 . . . . 0.0 109.993 -178.682 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 63.8 52.58 44.26 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.524 1.14 . . . . 0.0 111.011 178.167 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.553 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.2 OUTLIER -140.79 -179.9 6.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 0.762 . . . . 0.0 111.017 -179.187 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 6.1 m -87.74 165.56 2.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 177.185 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.87 -148.17 14.62 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.564 1.165 . . . . 0.0 111.022 -179.145 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 61.06 -95.84 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 0.78 . . . . 0.0 109.319 179.697 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -108.31 -24.69 11.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 110.321 -175.826 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 17.6 m 72.87 54.93 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 108.305 179.862 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -100.29 -16.27 17.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.428 1.08 . . . . 0.0 110.331 179.214 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . 0.553 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 1.7 t60 -126.56 162.65 25.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.645 -179.427 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -115.33 113.55 23.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.086 . . . . 0.0 109.359 -178.36 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 2.5 p-10 -62.39 158.72 16.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.274 179.686 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -75.87 116.2 16.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.424 1.078 . . . . 0.0 109.286 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 1.6 tt -145.41 63.71 1.27 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.343 -179.718 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.969 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 28.9 m . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 7.6 p -165.17 -45.8 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.15 . . . . 0.0 109.275 -179.647 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 71.6 p -67.14 155.67 38.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.045 179.527 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 83.7 t60 -144.35 125.55 14.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.62 179.301 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.407 ' CG ' ' N ' ' A' ' 6' ' ' ASN . 0.9 OUTLIER -155.09 157.89 38.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 111.001 -178.613 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.407 ' N ' ' CG ' ' A' ' 5' ' ' PHE . 17.7 m-80 -133.21 -68.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 109.334 -177.639 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 12.0 m-20 -154.32 154.91 34.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 -178.293 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 17.6 p -94.51 121.81 62.44 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 108.335 -178.782 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.85 -176.22 1.17 Allowed 'Trans proline' 0 CA--C 1.52 -0.221 0 C-N-CA 120.954 1.103 . . . . 0.0 112.323 -176.832 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 28.0 t70 -62.13 -28.47 69.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.0 t -63.36 136.01 57.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.998 177.39 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.548 ' O ' ' CG ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER 69.96 6.62 5.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.556 -177.773 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.486 ' C ' ' O ' ' A' ' 12' ' ' HIS . 24.7 p 30.86 -105.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.422 -178.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 19.7 mp0 -112.54 -49.49 2.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.299 -178.811 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.1 t80 66.18 18.14 10.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.959 -178.456 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -142.05 127.45 18.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 108.312 178.556 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.2 m-30 -55.72 -43.85 76.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.907 177.322 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.584 ' CD2' ' OH ' ' A' ' 38' ' ' TYR . 0.0 OUTLIER -160.25 96.2 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.598 176.1 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.42 ' HA2' ' ND1' ' A' ' 35' ' ' HIS . . . -172.37 -166.91 31.68 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.45 1.094 . . . . 0.0 111.024 178.556 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -83.68 160.32 21.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.469 0.747 . . . . 0.0 110.426 -179.934 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 50.8 t -129.54 127.29 40.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 108.289 179.837 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 70.4 mtt85 -142.94 148.49 36.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.265 -178.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 54.5 t80 -136.72 106.31 6.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 110.995 175.129 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.58 119.59 10.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.333 -178.58 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 57.7 t -83.74 -27.29 7.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 -173.788 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -70.04 -26.27 63.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.264 -177.268 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 44.0 mt-10 -118.2 4.33 11.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.264 179.507 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 38.2 t70 40.03 61.13 1.57 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.525 1.141 . . . . 0.0 109.256 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.2 pttp -144.61 146.16 31.15 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -179.38 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.83 167.98 21.6 Favored 'Trans proline' 0 CA--C 1.519 -0.26 0 C-N-CA 121.003 1.136 . . . . 0.0 112.314 178.238 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -164.97 106.68 0.82 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.412 1.07 . . . . 0.0 109.271 179.556 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.6 t -98.16 145.64 26.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 108.343 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 21.5 t -133.33 148.65 30.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 178.887 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 10.4 m -92.07 174.0 7.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 108.297 -178.069 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . 0.42 ' ND1' ' HA2' ' A' ' 19' ' ' GLY . 0.1 OUTLIER -109.78 47.31 0.95 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.606 1.191 . . . . 0.0 109.556 -176.239 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 66.69 144.49 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 110.019 174.695 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 57.34 50.88 61.19 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.525 1.141 . . . . 0.0 111.021 178.796 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.584 ' OH ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -127.06 165.85 18.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.418 0.716 . . . . 0.0 111.012 -176.194 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -145.37 -165.48 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 109.31 -177.111 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 77.24 -141.58 26.13 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.54 1.15 . . . . 0.0 110.955 175.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -139.51 132.49 29.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 0.782 . . . . 0.0 109.277 -179.052 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 66.1 mtt85 64.84 21.79 12.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 110.346 -177.526 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 4.4 m 62.55 38.64 12.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 108.31 -178.743 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 79.8 mt-10 -79.73 -24.43 41.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 176.592 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . 0.428 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 2.4 t60 -125.4 162.06 25.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.62 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -131.22 174.8 9.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.442 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 -74.51 163.49 27.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 109.361 -179.824 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -151.47 173.52 14.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.492 1.12 . . . . 0.0 109.273 179.223 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 36.8 mt -129.12 -98.04 0.36 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 179.58 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 179.887 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.588 ' O ' ' N ' ' A' ' 3' ' ' SER . 4.5 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.564 ' CG2' ' N ' ' A' ' 3' ' ' SER . 0.2 OUTLIER 28.28 -92.14 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 0.0 109.326 -178.111 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . 0.588 ' N ' ' O ' ' A' ' 1' ' ' VAL . 50.7 m -52.06 145.9 9.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 110.033 -175.911 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.546 ' CG ' ' O ' ' A' ' 3' ' ' SER . 29.5 p-80 51.46 -175.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.602 179.632 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 41.3 p90 -52.41 147.47 8.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.027 -177.843 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.453 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.3 OUTLIER -147.26 -84.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.059 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . 0.447 ' C ' ' HD3' ' A' ' 9' ' ' PRO . 0.7 OUTLIER -117.17 9.28 13.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.338 177.848 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.547 ' N ' ' CD ' ' A' ' 9' ' ' PRO . 27.4 p 45.95 46.48 3.22 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 108.301 176.501 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . 0.547 ' CD ' ' N ' ' A' ' 8' ' ' CYS . 61.1 Cg_endo -68.79 118.08 5.43 Favored 'Trans proline' 0 CA--C 1.52 -0.205 0 C-N-CA 120.946 1.097 . . . . 0.0 112.304 174.416 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.8 p30 -176.06 30.77 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 173.634 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 13.8 t 54.85 162.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.954 -171.173 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 30.4 m80 47.52 33.51 2.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.661 -176.661 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 68.4 p -56.35 -62.5 1.68 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 0.0 110.382 -178.79 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 39.6 mt-30 -47.11 -56.94 5.66 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 110.236 176.652 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 51.95 21.08 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 110.989 177.196 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 65.3 m -153.15 147.55 25.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 0.0 108.3 -177.54 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 54.8 m-85 -65.56 -35.88 82.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 111.021 -179.729 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 7.3 t60 -160.1 94.88 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.654 178.555 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -179.37 149.8 8.96 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.527 1.142 . . . . 0.0 110.959 -178.789 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -63.11 170.54 2.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 0.748 . . . . 0.0 110.386 178.291 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 22.2 t -122.28 150.96 41.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.346 -179.288 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 71.1 ttt180 -156.23 141.51 17.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.35 175.545 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 72.0 t80 -153.38 96.29 2.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.994 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 28' ' ' ASP . 28.7 tp -60.55 105.49 0.44 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -178.178 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 52.2 t -67.63 -25.49 33.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.607 1.192 . . . . 0.0 109.371 -174.483 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 75.4 mt-30 -62.45 -37.68 86.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.329 -177.19 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 64.0 mm-40 -120.82 7.3 10.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 0.0 110.33 -178.108 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . 0.41 ' N ' ' O ' ' A' ' 24' ' ' LEU . 6.5 m-20 42.63 68.47 0.48 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 -177.831 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 25.3 mtmm -128.75 116.13 19.34 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.585 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.83 162.15 42.59 Favored 'Trans proline' 0 CA--C 1.52 -0.218 0 C-N-CA 121.008 1.138 . . . . 0.0 112.296 177.666 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -172.47 124.53 0.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.126 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 36.9 t -103.94 144.31 31.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 108.336 177.837 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 95.8 t -123.6 135.61 62.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.166 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -95.14 158.58 15.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 108.284 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 47.4 m170 -100.4 -74.04 0.62 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.526 1.142 . . . . 0.0 109.62 -174.84 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 8.8 p -177.71 148.82 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.589 1.18 . . . . 0.0 109.942 -178.857 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 87.81 29.66 20.28 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.529 1.143 . . . . 0.0 110.993 178.565 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 87.6 m-85 -145.66 179.33 7.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 0.767 . . . . 0.0 110.955 179.175 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 2.9 t -139.01 -54.84 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.355 -176.841 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -51.45 156.62 3.23 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.436 1.085 . . . . 0.0 111.046 -179.388 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -65.4 -41.28 93.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.529 0.782 . . . . 0.0 109.286 -179.114 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -82.36 -2.96 54.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.695 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 9.0 m 68.4 25.82 6.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 0.0 108.269 179.18 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 47.9 tt0 -71.48 -41.56 69.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.337 177.636 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 38.6 t60 -90.14 137.54 32.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.621 179.545 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -102.42 46.11 0.94 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -178.117 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 38.6 t0 61.63 162.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.313 -178.57 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -107.73 21.19 17.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 109.309 -179.827 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -147.18 66.04 1.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.501 1.126 . . . . 0.0 109.338 179.442 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 99.4 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 57.0 t -93.28 142.43 13.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 -179.777 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 21.6 m -59.75 136.58 58.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.565 1.166 . . . . 0.0 110.041 -179.869 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 29.3 p-80 -149.01 157.21 43.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.593 -179.779 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 45.6 t80 47.49 70.39 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 -179.469 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -94.62 -157.07 0.54 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.251 -178.467 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -85.47 11.98 9.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -178.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 66.64 104.93 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 108.295 177.004 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.73 -175.77 1.02 Allowed 'Trans proline' 0 N--CA 1.464 -0.222 0 C-N-CA 121.011 1.14 . . . . 0.0 112.301 175.117 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.496 ' O ' ' C ' ' A' ' 11' ' ' SER . 1.5 m-20 -47.27 -65.57 0.54 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 109.281 178.108 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.496 ' C ' ' O ' ' A' ' 10' ' ' ASP . 22.0 p 31.64 -98.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.019 179.751 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 10' ' ' ASP . 38.8 m80 -85.56 93.23 8.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.629 -178.619 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 p -88.39 175.5 7.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.356 178.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 38.7 mt-30 52.79 25.81 4.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 110.233 -177.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -102.65 -12.22 17.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 111.009 -179.808 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.9 m -148.32 119.99 8.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 108.298 177.794 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 55.0 t80 -84.69 -27.17 27.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.56 1.162 . . . . 0.0 110.989 -178.538 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.6 t-160 -163.21 93.42 0.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.093 . . . . 0.0 109.603 -178.662 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 163.45 -177.17 39.47 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.47 1.106 . . . . 0.0 110.999 175.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.432 ' N ' ' O ' ' A' ' 33' ' ' VAL . 0.1 OUTLIER -82.12 175.59 10.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.509 0.77 . . . . 0.0 110.38 179.165 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 42.3 t -140.02 143.76 36.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 108.331 179.561 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 94.0 mtt-85 -144.87 151.43 38.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 1.144 . . . . 0.0 110.296 175.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 34.2 t80 -149.07 106.6 3.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.027 -179.66 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.7 tp -72.59 95.74 1.88 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.252 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 74.3 t -63.9 -23.81 34.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.31 -177.177 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 52.5 mt-30 -55.66 -41.14 73.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 110.329 -177.291 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.7 mt-10 -121.46 8.96 10.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 110.327 -179.442 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 9.7 t70 51.66 41.1 28.64 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.497 1.123 . . . . 0.0 109.339 -178.469 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 90.5 mttt -102.75 112.76 65.95 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.245 -178.509 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 60.9 Cg_endo -68.82 149.1 72.4 Favored 'Trans proline' 0 N--CA 1.464 -0.211 0 C-N-CA 120.976 1.117 . . . . 0.0 112.282 177.091 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -163.65 102.88 0.92 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 178.461 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.8 t -96.76 143.74 27.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 108.278 -177.504 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 20' ' ' THR . 48.9 t -105.91 108.5 25.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 175.697 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -98.61 26.94 5.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 -170.427 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER 53.52 85.35 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.627 1.204 . . . . 0.0 109.619 176.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 46.6 t -45.62 141.53 2.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.143 . . . . 0.0 110.064 -177.797 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 130.95 -14.68 5.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.455 1.097 . . . . 0.0 111.067 -179.288 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 7.4 m-85 -87.46 169.38 12.27 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.405 0.709 . . . . 0.0 111.068 -178.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 59.8 t -105.45 -49.83 8.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.287 -174.202 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -49.8 158.52 1.44 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -176.909 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -45.25 -51.34 10.91 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.438 0.728 . . . . 0.0 109.293 -179.606 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -106.42 -76.28 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 110.3 176.879 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 22.8 m -159.65 32.73 0.19 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.418 1.074 . . . . 0.0 108.32 -176.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 37.9 tt0 -78.86 -26.49 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 110.262 179.816 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -134.71 159.98 39.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.597 179.536 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -150.41 132.64 15.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -177.686 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -69.25 155.78 39.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 109.285 178.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 11.2 mp -100.61 15.85 26.74 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -179.046 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 3.6 mp -135.89 -96.34 0.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 109.292 -179.877 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.256 -179.913 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.5 p . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.9 p -82.6 -24.94 8.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 179.418 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.9 m 69.65 149.87 0.08 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 178.749 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -159.26 -166.38 1.8 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.525 178.827 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.484 ' CZ ' ' CD2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.55 154.1 1.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 111.03 -178.097 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 7' ' ' ASP . 1.7 m120 -169.78 -176.14 2.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.029 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . 0.452 ' O ' ' C ' ' A' ' 8' ' ' CYS . 3.1 m-20 -37.36 103.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.323 175.009 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.572 ' SG ' ' HD3' ' A' ' 9' ' ' PRO . 0.1 OUTLIER -41.21 -63.15 0.85 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 108.31 -168.413 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . 0.572 ' HD3' ' SG ' ' A' ' 8' ' ' CYS . 61.0 Cg_endo -68.83 104.73 1.21 Allowed 'Trans proline' 0 N--CA 1.465 -0.179 0 C-N-CA 121.018 1.145 . . . . 0.0 112.244 -173.781 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.446 ' O ' ' CB ' ' A' ' 11' ' ' SER . 65.6 m-20 -147.62 18.41 1.16 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.272 168.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.446 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 0.4 OUTLIER 158.54 132.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.972 -172.486 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 26.7 m80 59.07 29.47 19.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.514 -175.896 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.4 t -80.98 -2.05 46.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.086 . . . . 0.0 110.38 -179.006 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 46.9 mt-30 -94.67 16.48 15.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 110.245 176.725 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 13.1 m-85 -103.56 2.0 32.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 111.07 -179.654 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -145.41 120.2 9.9 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.519 1.137 . . . . 0.0 108.298 -178.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 43.0 m-85 -102.06 -35.32 8.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.097 . . . . 0.0 111.015 -179.009 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -152.88 79.13 1.2 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.636 -179.559 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -171.52 165.19 38.11 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.519 1.137 . . . . 0.0 110.997 176.563 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -51.36 149.22 4.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.379 179.242 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 27.8 p -124.77 128.62 49.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 0.0 108.287 -175.374 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 42.5 mtt180 -146.92 121.06 9.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 178.508 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.5 t80 -146.74 122.76 10.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.988 179.05 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.484 ' CD2' ' CZ ' ' A' ' 5' ' ' PHE . 3.2 mt -72.89 -172.6 1.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 177.622 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.5 t -129.83 -56.34 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.464 1.102 . . . . 0.0 109.248 179.134 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 42.4 mm-40 -58.92 -30.03 67.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.341 -178.49 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.444 ' O ' ' C ' ' A' ' 28' ' ' ASP . 2.6 mp0 -110.73 -5.21 15.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 110.255 178.815 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . 0.444 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.9 p-10 36.29 57.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 109.299 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 17.7 mtmm -110.84 110.08 57.26 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.256 -178.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.96 155.59 68.01 Favored 'Trans proline' 0 CA--C 1.52 -0.192 0 C-N-CA 120.971 1.114 . . . . 0.0 112.265 175.891 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -171.19 113.05 0.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.319 179.214 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 18.6 m -118.95 151.31 38.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 108.334 -179.659 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 48.8 t -129.17 141.43 46.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 109.376 178.793 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.3 m -73.67 164.31 26.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 108.341 -176.825 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -102.45 32.46 3.57 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.454 1.096 . . . . 0.0 109.677 -177.89 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.5 p 48.21 73.16 0.22 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 109.993 177.201 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 165.02 44.13 0.02 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 176.913 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 -159.5 -179.64 8.1 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.516 0.774 . . . . 0.0 110.965 -177.611 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 44.5 t -68.93 -64.37 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 147.83 -165.94 28.83 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.713 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.73 -88.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 0.748 . . . . 0.0 109.276 -179.705 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 75.9 mtm-85 -96.74 -21.96 17.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.441 1.088 . . . . 0.0 110.316 -176.144 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 72.55 28.57 2.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.268 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 83.6 tt0 -85.35 -41.34 15.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.336 -178.836 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -91.3 147.59 22.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 109.569 -178.158 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -109.02 105.86 15.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.465 1.103 . . . . 0.0 109.254 -177.361 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 32.9 t0 -65.39 162.12 18.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.354 178.38 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -92.21 13.54 18.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.289 -179.374 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 5.0 mp -122.09 -95.98 0.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 179.073 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.445 1.091 . . . . 0.0 109.371 179.254 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 23.5 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 38.7 t 65.62 147.12 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.438 1.086 . . . . 0.0 109.264 -179.754 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 50.6 m -91.54 131.47 36.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.941 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.486 ' O ' ' CD1' ' A' ' 24' ' ' LEU . 20.7 p80 -169.02 -45.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.578 -179.353 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.493 ' CZ ' ' HB2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER 166.08 161.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 110.97 -179.835 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -169.23 -169.61 0.98 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 178.038 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -60.0 171.62 0.93 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.358 179.555 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -139.52 133.14 15.66 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.288 -179.003 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.83 131.99 23.83 Favored 'Trans proline' 0 CA--C 1.52 -0.201 0 C-N-CA 121.017 1.145 . . . . 0.0 112.31 173.901 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.1 p-10 -60.99 -51.68 68.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.023 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 13' ' ' THR . 98.9 p 40.31 34.91 0.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.94 -179.374 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 26.5 m80 49.44 -95.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.505 1.128 . . . . 0.0 109.52 -177.365 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.411 ' N ' ' O ' ' A' ' 11' ' ' SER . 14.4 t 45.8 23.49 0.16 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 110.413 179.3 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 45.4 mt-30 46.96 55.75 7.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 0.0 110.309 179.591 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -90.6 -154.71 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 111.058 -179.788 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -64.82 104.33 0.83 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 108.319 -177.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 69.6 m-85 -72.7 -34.14 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.549 1.155 . . . . 0.0 110.998 -179.519 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.8 t60 -149.22 81.02 1.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 109.624 -178.777 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -176.09 -152.61 9.72 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 178.442 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -98.8 161.49 13.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 0.73 . . . . 0.0 110.38 177.662 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -146.93 147.87 31.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 108.315 179.443 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 23.8 ptt180 -164.72 144.04 7.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 -179.255 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 66.1 t80 -116.35 111.15 19.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.986 179.477 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.493 ' HB2' ' CZ ' ' A' ' 5' ' ' PHE . 34.2 tp -65.18 124.23 21.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.244 179.048 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 38.6 t -87.44 -24.56 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.325 -175.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 48.5 mt-30 -59.99 -38.24 82.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.303 -176.722 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 47.6 mt-10 -124.64 14.69 8.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 -178.548 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.4 p-10 39.61 52.8 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 -177.795 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -122.49 134.54 24.95 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 109.252 -178.171 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.88 156.95 63.75 Favored 'Trans proline' 0 CA--C 1.52 -0.193 0 C-N-CA 120.964 1.109 . . . . 0.0 112.292 176.476 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -152.13 129.78 11.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 177.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 44.3 t -111.94 144.09 41.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 108.278 -178.205 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.8 t -132.34 142.99 41.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 176.23 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 8.1 t -114.99 154.11 29.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 108.303 -177.759 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 24.9 m170 -96.67 156.63 16.26 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.523 1.139 . . . . 0.0 109.582 -179.425 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 37.1 t -62.39 139.81 58.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 110.047 -178.846 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 118.22 -16.05 11.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.456 1.098 . . . . 0.0 110.923 178.898 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 68.6 m-85 -107.25 -178.64 3.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 0.751 . . . . 0.0 110.963 -178.75 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.401 ' CG2' ' N ' ' A' ' 47' ' ' ASP . 2.3 t -115.86 -63.19 2.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.416 1.072 . . . . 0.0 109.313 -175.014 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -73.24 165.49 54.8 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.537 1.148 . . . . 0.0 110.993 -175.599 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -72.92 -32.27 65.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 0.735 . . . . 0.0 109.262 179.369 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.81 -16.37 58.39 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.49 1.119 . . . . 0.0 110.256 178.143 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 3.1 m 72.3 29.73 2.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 108.31 177.619 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -72.97 -40.4 65.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 110.248 177.388 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 18.6 t60 -102.12 146.05 28.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.58 1.175 . . . . 0.0 109.605 179.363 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -118.0 107.2 13.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.316 -177.842 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.401 ' N ' ' CG2' ' A' ' 39' ' ' VAL . 6.3 t70 60.25 163.3 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.307 -177.648 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 7.3 tp -101.67 18.73 19.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.303 -179.848 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 7.9 mp 57.4 49.21 13.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 179.822 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.309 -179.858 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 14.5 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 12.6 m -77.53 -30.63 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 179.875 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 53.5 p -69.02 154.9 41.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 109.984 179.803 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.429 ' O ' ' O ' ' A' ' 5' ' ' PHE . 9.9 t60 -153.85 -56.27 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.092 . . . . 0.0 109.589 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.429 ' O ' ' O ' ' A' ' 4' ' ' HIS . 0.5 OUTLIER 59.66 132.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.996 179.46 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 15.7 m120 -156.59 132.73 9.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -177.213 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 59.27 -179.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.296 176.503 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -163.39 125.45 1.6 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 108.299 178.492 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.8 179.0 3.46 Favored 'Trans proline' 0 N--CA 1.464 -0.251 0 C-N-CA 121.038 1.159 . . . . 0.0 112.268 172.722 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 21.2 t70 -125.09 -51.38 1.67 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.591 1.182 . . . . 0.0 109.312 -175.677 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.406 ' O ' ' O ' ' A' ' 12' ' ' HIS . 47.0 t -63.6 89.46 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.941 -172.813 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.406 ' O ' ' O ' ' A' ' 11' ' ' SER . 22.4 m80 50.89 96.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.522 1.139 . . . . 0.0 109.527 174.611 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 14' ' ' GLN . 0.5 OUTLIER -150.32 -74.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 1.072 . . . . 0.0 110.445 -178.562 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . 0.475 ' N ' ' OG1' ' A' ' 13' ' ' THR . 1.0 OUTLIER -110.62 -12.59 14.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.302 176.689 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.414 ' O ' ' O ' ' A' ' 14' ' ' GLN . 0.1 OUTLIER 50.45 101.7 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.399 1.062 . . . . 0.0 111.034 175.597 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -166.92 130.27 1.86 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 108.277 173.52 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 81.7 m-85 -93.53 -51.35 4.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 -179.643 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.509 ' NE2' ' CD2' ' A' ' 38' ' ' TYR . 56.8 p-80 -116.54 51.47 0.98 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.569 1.168 . . . . 0.0 109.649 178.755 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.53 123.07 1.81 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.526 1.142 . . . . 0.0 111.038 174.293 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -45.84 106.22 0.07 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.469 0.747 . . . . 0.0 110.336 -178.896 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 18.9 p -66.95 142.98 57.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 108.321 -174.169 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -148.53 141.49 24.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 176.142 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.9 t80 -136.18 103.96 5.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 111.046 179.152 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.414 ' O ' ' N ' ' A' ' 28' ' ' ASP . 0.4 OUTLIER -68.97 97.49 0.86 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 -178.899 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 55.5 t -67.17 -29.78 47.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 109.341 -175.64 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 58.0 mm-40 -66.33 -31.46 72.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.265 -176.065 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 61.2 mm-40 -116.67 4.47 13.11 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.557 1.16 . . . . 0.0 110.246 -179.542 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . 0.414 ' N ' ' O ' ' A' ' 24' ' ' LEU . 33.2 t70 43.13 51.67 5.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -177.668 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.9 mmmt -124.84 128.46 24.87 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -177.772 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.82 161.02 47.3 Favored 'Trans proline' 0 N--CA 1.464 -0.238 0 C-N-CA 120.991 1.127 . . . . 0.0 112.273 177.901 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -165.29 152.59 10.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.379 177.407 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 72.9 m -140.24 143.86 36.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.586 1.179 . . . . 0.0 108.322 177.134 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 44.0 t -114.0 90.49 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.135 . . . . 0.0 109.361 174.89 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 7.7 m -70.31 153.92 42.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 108.268 -172.335 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 5.5 m170 -104.32 136.82 43.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.584 -179.841 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 81.4 p -55.63 153.43 7.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.588 1.18 . . . . 0.0 110.002 -177.133 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 99.84 40.18 3.18 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.507 1.129 . . . . 0.0 111.005 179.058 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.509 ' CD2' ' NE2' ' A' ' 18' ' ' HIS . 2.6 p90 -161.58 -171.3 2.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.51 0.771 . . . . 0.0 111.054 178.746 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 82.1 t -85.06 -84.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -171.078 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 166.33 -132.24 2.58 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 -175.79 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 60.94 -92.87 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 0.751 . . . . 0.0 109.295 -178.262 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -141.43 37.61 1.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.323 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 58.36 32.81 22.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 108.274 -179.2 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -93.16 -21.08 19.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 -178.131 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -131.48 150.43 52.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 109.628 -179.895 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -146.28 118.08 8.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 109.264 -178.352 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 18.4 t0 -60.41 145.55 47.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 109.306 179.296 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . 0.455 ' CD1' ' N ' ' A' ' 48' ' ' LEU . 0.0 OUTLIER -149.49 19.92 0.93 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 -179.515 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 2.1 tt 59.82 69.46 0.7 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -178.3 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.915 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 57.8 t . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 6.6 t 59.63 22.33 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 44.3 t -80.95 94.11 6.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.451 1.094 . . . . 0.0 110.002 -179.393 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 31.7 t60 70.79 21.55 5.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.164 . . . . 0.0 109.608 179.065 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -119.87 87.15 2.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.44 1.087 . . . . 0.0 110.934 177.486 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -146.11 -165.85 2.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -175.403 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 66.72 24.72 9.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.3 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.421 ' O ' ' SG ' ' A' ' 8' ' ' CYS . 7.7 p -48.39 115.83 4.54 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 108.326 -177.501 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . 0.491 ' O ' ' CB ' ' A' ' 10' ' ' ASP . 61.2 Cg_endo -68.8 -170.95 0.36 Allowed 'Trans proline' 0 CA--C 1.52 -0.208 0 C-N-CA 120.929 1.086 . . . . 0.0 112.358 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.491 ' CB ' ' O ' ' A' ' 9' ' ' PRO . 4.7 m-20 81.46 -12.98 0.94 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 179.053 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 15.9 t 41.14 33.8 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 110.018 -179.095 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 15.4 m80 56.67 104.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.583 -179.042 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.7 t -151.5 -49.04 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.415 1.072 . . . . 0.0 110.395 -179.91 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 46.7 mt-30 -141.55 61.84 1.47 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.297 -177.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 17.1 m-85 -154.98 -52.64 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.13 . . . . 0.0 111.018 179.039 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -156.38 125.28 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 108.307 178.502 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 96.8 m-85 -95.96 -50.19 4.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 110.975 175.598 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.448 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 53.1 p-80 -109.65 61.41 0.6 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.139 . . . . 0.0 109.59 173.396 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -159.48 160.72 31.62 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.557 1.161 . . . . 0.0 111.01 -179.515 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -74.28 172.02 12.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 0.747 . . . . 0.0 110.32 179.014 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -134.73 158.34 44.38 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.471 1.107 . . . . 0.0 108.251 179.704 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 63.0 ttt180 -166.74 136.43 3.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 110.296 -178.252 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 48.6 t80 -135.14 116.91 15.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 176.508 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 6.7 mp -75.41 117.11 16.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.247 -179.303 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 95.7 t -79.21 -26.39 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.278 -179.411 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -67.11 -28.45 68.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.33 -176.272 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.421 ' O ' ' C ' ' A' ' 28' ' ' ASP . 91.4 mt-10 -125.55 8.13 7.66 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 110.312 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . 0.421 ' C ' ' O ' ' A' ' 27' ' ' GLU . 68.2 m-20 38.7 72.06 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.294 179.294 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.7 ptpt -149.31 134.7 9.64 Favored Pre-proline 0 C--N 1.326 -0.422 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 178.672 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.79 166.39 26.43 Favored 'Trans proline' 0 CA--C 1.52 -0.211 0 C-N-CA 121.0 1.133 . . . . 0.0 112.292 178.676 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -164.73 117.59 1.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.125 . . . . 0.0 109.279 178.083 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 7.1 t -98.51 144.8 27.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 108.27 -178.509 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 48.0 t -136.28 148.45 27.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 0.0 109.218 177.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 54.2 m -125.25 164.85 19.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.12 . . . . 0.0 108.25 -179.578 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 75.6 m-70 -90.04 -77.82 0.39 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.557 -172.789 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 169.88 169.94 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 110.049 -177.546 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 71.54 44.38 50.23 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.467 1.104 . . . . 0.0 111.02 177.524 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.519 ' CE2' ' O ' ' A' ' 39' ' ' VAL . 3.5 p90 -162.75 -175.16 4.28 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.509 0.77 . . . . 0.0 111.013 -179.743 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.519 ' O ' ' CE2' ' A' ' 38' ' ' TYR . 13.7 m -83.56 -145.04 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.575 1.172 . . . . 0.0 109.331 -176.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -123.05 -121.76 2.7 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.462 1.101 . . . . 0.0 111.079 178.011 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 59.11 -96.79 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 0.769 . . . . 0.0 109.352 -179.563 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 80.3 mtm-85 -148.8 37.59 0.81 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.311 -176.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 58.92 36.96 24.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 108.312 179.206 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 28.8 tt0 -85.84 -28.21 24.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.573 1.17 . . . . 0.0 110.29 -178.914 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -138.21 160.17 40.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.156 . . . . 0.0 109.601 -178.849 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -139.82 119.65 13.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -179.291 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -93.68 22.67 5.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.381 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 65.06 -166.74 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 109.322 -179.726 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 8.4 mp -82.38 -87.77 0.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 109.248 179.843 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.209 179.619 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 12.6 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -143.43 -55.11 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 179.898 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 67.31 161.16 0.17 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.473 1.108 . . . . 0.0 110.037 -179.243 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 38.8 m80 50.64 46.13 26.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.133 . . . . 0.0 109.588 -179.563 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.414 ' O ' ' CG ' ' A' ' 5' ' ' PHE . 5.7 t80 -178.83 72.61 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 111.002 -179.409 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 24.0 m120 -153.41 -61.39 0.14 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.105 . . . . 0.0 109.306 -177.062 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -62.6 144.66 55.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 179.15 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 p -144.74 125.84 7.69 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.095 . . . . 0.0 108.297 -178.165 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.8 175.39 7.34 Favored 'Trans proline' 0 CA--C 1.52 -0.199 0 C-N-CA 120.895 1.063 . . . . 0.0 112.318 175.614 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -84.82 -57.73 3.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 -179.235 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.7 t -62.1 112.34 2.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.977 179.631 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.517 ' O ' ' CB ' ' A' ' 13' ' ' THR . 0.0 OUTLIER 68.32 150.79 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.666 -178.563 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.517 ' CB ' ' O ' ' A' ' 12' ' ' HIS . 0.5 OUTLIER 82.18 -34.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 110.376 -177.067 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 21.2 tt0 -89.73 33.74 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.297 174.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.409 ' CZ ' ' HA ' ' A' ' 12' ' ' HIS . 18.0 m-85 -79.13 69.16 5.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 110.945 178.872 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -160.85 127.21 4.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 0.0 108.354 -179.908 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 84.0 m-85 -81.64 -28.56 33.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 111.021 179.518 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 61.5 t60 -150.23 71.64 1.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 109.596 178.85 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -162.86 171.42 38.65 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.559 1.162 . . . . 0.0 111.008 179.048 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -74.91 159.04 32.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 0.752 . . . . 0.0 110.409 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 36.5 t -122.94 135.31 54.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 108.263 -178.267 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -154.69 160.76 41.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.272 177.773 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 58.8 t80 -152.24 118.51 5.58 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.506 1.129 . . . . 0.0 110.958 178.751 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.25 118.12 13.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.272 179.093 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 76.9 t -85.68 -25.73 6.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 -175.255 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 73.2 mt-30 -68.71 -33.79 74.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.308 -178.411 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.442 ' O ' ' C ' ' A' ' 28' ' ' ASP . 8.5 mp0 -116.04 9.54 14.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.428 1.08 . . . . 0.0 110.286 -179.368 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . 0.442 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.0 p-10 36.5 66.2 0.41 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.329 -179.647 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.6 144.96 26.64 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 109.35 -179.569 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.72 160.91 47.58 Favored 'Trans proline' 0 CA--C 1.52 -0.203 0 C-N-CA 121.003 1.135 . . . . 0.0 112.289 -178.467 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -161.65 99.85 1.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 178.087 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 6.2 t -106.16 148.85 27.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 108.318 178.67 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 14.6 t -127.94 153.77 37.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.085 . . . . 0.0 109.29 178.225 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 3.6 t -84.28 160.76 20.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 108.285 179.546 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -94.05 8.67 40.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 109.537 -178.113 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.3 t 70.3 146.56 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 110.011 178.816 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 77.26 11.08 85.86 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.518 1.136 . . . . 0.0 110.95 -179.826 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.447 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 7.1 m-85 -132.58 152.69 51.53 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.486 0.757 . . . . 0.0 111.038 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 51.0 t -144.04 -92.05 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.132 . . . . 0.0 109.282 -177.069 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 36.02 -132.64 0.75 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.499 1.124 . . . . 0.0 110.986 -177.447 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -117.81 105.45 11.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 0.732 . . . . 0.0 109.285 176.925 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.8 ttp180 75.37 31.48 0.78 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 -179.697 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 39.7 m 67.87 46.09 1.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 108.254 178.297 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -91.96 -30.86 15.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 110.321 177.719 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . 0.447 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 20.9 t60 -98.92 157.19 16.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.546 1.154 . . . . 0.0 109.62 -178.162 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -115.95 105.19 12.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 179.725 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 21.7 t70 -67.15 146.13 54.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.429 1.081 . . . . 0.0 109.299 -179.808 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 8.5 tp 70.35 140.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.35 -179.779 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -138.33 -96.08 0.19 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 179.836 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.413 1.07 . . . . 0.0 109.383 179.727 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 13.4 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 61.1 t -84.73 143.46 11.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.476 1.11 . . . . 0.0 109.253 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.0 p -60.04 145.19 47.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.993 -179.561 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 22.7 p-80 -154.01 154.63 34.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.581 -179.641 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 15.6 t80 49.05 73.45 0.23 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 111.057 179.053 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 10.4 m120 -108.43 -85.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -178.817 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 t0 -141.28 15.97 2.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.264 179.781 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 68.02 130.71 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 108.333 -179.89 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.79 -178.77 2.12 Favored 'Trans proline' 0 N--CA 1.464 -0.206 0 C-N-CA 120.974 1.116 . . . . 0.0 112.313 179.407 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -67.71 -20.25 65.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.921 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.9 m -49.72 -36.21 24.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 110.042 178.694 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 21.6 m80 -123.08 51.59 1.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.62 179.157 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 11.6 t -62.06 -22.59 65.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.412 -177.559 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -107.0 -103.22 0.35 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.253 178.765 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 59.83 14.11 3.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.982 -176.43 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.1 p -174.83 161.82 3.12 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.505 1.128 . . . . 0.0 108.241 179.11 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -73.58 -53.96 9.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.969 -175.056 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.547 ' CD2' ' CE2' ' A' ' 38' ' ' TYR . 0.6 OUTLIER -164.28 53.83 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.618 -179.852 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -119.56 -166.07 13.22 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.549 1.155 . . . . 0.0 110.981 175.387 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.496 ' HB ' ' CG1' ' A' ' 33' ' ' VAL . 0.2 OUTLIER -78.94 175.71 10.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 110.429 177.459 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 8.4 t -134.23 149.18 50.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 108.301 -177.559 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 8.7 ptm180 -157.88 150.56 22.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.344 177.923 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 5.9 t80 -154.35 108.48 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 111.037 178.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' A' ' 28' ' ' ASP . 0.5 OUTLIER -75.73 90.5 2.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.598 1.186 . . . . 0.0 109.345 -179.811 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 55.1 t -64.81 -27.87 43.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -176.266 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -67.11 -25.8 66.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.152 . . . . 0.0 110.314 -176.382 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 55.9 mm-40 -125.18 8.05 7.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 110.361 -179.872 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . 0.407 ' N ' ' O ' ' A' ' 24' ' ' LEU . 30.8 t0 44.39 69.5 0.42 Allowed 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.505 1.128 . . . . 0.0 109.34 -177.852 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 87.0 mttt -132.15 89.21 38.3 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.323 -178.918 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.3 Cg_endo -68.8 144.28 58.68 Favored 'Trans proline' 0 CA--C 1.52 -0.221 0 C-N-CA 120.952 1.101 . . . . 0.0 112.284 176.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -168.14 173.07 8.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -129.51 177.78 6.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.575 1.172 . . . . 0.0 108.257 176.755 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.496 ' CG1' ' HB ' ' A' ' 20' ' ' THR . 0.5 OUTLIER -141.15 157.66 22.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.089 . . . . 0.0 109.269 179.33 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -87.9 157.58 18.93 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 108.265 -174.843 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -101.08 3.63 41.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.687 178.011 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.5 m 75.32 138.68 0.06 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.47 1.107 . . . . 0.0 109.995 178.309 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 111.03 -8.19 29.28 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.421 1.075 . . . . 0.0 111.035 178.514 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' TYR . . . . . 0.547 ' CE2' ' CD2' ' A' ' 18' ' ' HIS . 5.3 p90 -161.71 168.38 23.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.575 0.809 . . . . 0.0 111.013 -178.498 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 5.5 m -145.38 -151.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.078 . . . . 0.0 109.278 179.434 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.419 ' O ' ' CB ' ' A' ' 41' ' ' ALA . . . 116.31 43.98 0.63 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 172.923 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . 0.419 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . 80.43 -66.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 0.796 . . . . 0.0 109.334 176.527 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 12.2 ttt180 -110.42 12.73 22.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 110.322 -174.331 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.532 ' HB3' ' CE2' ' A' ' 38' ' ' TYR . 72.7 m 69.66 74.11 0.23 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 108.309 176.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -136.91 -42.51 0.58 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.262 -177.622 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -88.63 135.33 33.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.418 1.073 . . . . 0.0 109.581 -177.498 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -103.67 110.27 22.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.339 -176.737 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 16.2 t0 -52.71 146.16 10.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 179.818 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 4.2 mp -117.45 -59.72 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 179.872 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -156.44 60.9 0.55 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.598 1.186 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.607 1.192 . . . . 0.0 109.319 179.957 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 27.5 p80 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.599 -0.519 . . . . 0.0 109.599 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.2 p90 -113.25 164.53 13.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.946 -178.784 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 6.6 m120 -161.89 -62.99 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.245 -179.092 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -82.52 94.71 7.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.445 1.09 . . . . 0.0 109.359 177.881 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.56 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER -68.49 -51.45 23.19 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 108.256 -177.416 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 9' ' ' PRO . . . . . 0.56 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.3 Cg_endo -68.79 121.14 8.01 Favored 'Trans proline' 0 CA--C 1.52 -0.198 0 C-N-CA 120.99 1.126 . . . . 0.0 112.274 -172.813 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.476 ' O ' ' CB ' ' A' ' 11' ' ' SER . 46.5 m-20 -155.33 37.51 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 175.881 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.476 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 1.4 m 84.73 -40.17 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.378 1.049 . . . . 0.0 110.037 179.227 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 64.6 m80 -71.15 -10.62 60.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.427 1.079 . . . . 0.0 109.547 -179.537 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 t -73.44 -8.31 55.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.392 178.664 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.2 tp-100 -74.19 -7.33 52.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.327 178.61 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 18.1 m-85 -85.63 1.9 47.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.979 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -134.12 114.29 12.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 108.224 -177.323 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 76.4 t80 -93.25 -43.54 8.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 111.028 -178.831 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 55.8 t-80 -141.23 76.71 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 109.595 -178.612 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -173.96 160.46 30.39 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 177.394 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -54.49 148.71 11.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 0.742 . . . . 0.0 110.36 179.257 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 28.8 t -125.43 125.97 44.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.592 1.182 . . . . 0.0 108.213 -176.69 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 42.4 mtt180 -143.52 121.31 11.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.159 . . . . 0.0 110.328 178.106 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 38.2 t80 -119.05 111.5 18.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 0.0 110.939 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.2 tp -68.08 102.47 1.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 177.65 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 68.1 t -70.8 -60.15 2.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.369 -171.705 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 40.8 mt-30 -50.18 -29.79 10.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 0.0 110.283 -177.241 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.607 ' O ' ' C ' ' A' ' 28' ' ' ASP . 34.8 mt-10 -123.86 63.14 1.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 110.269 172.478 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.607 ' C ' ' O ' ' A' ' 27' ' ' GLU . 2.7 m-20 -24.82 95.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 -175.305 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' LYS . . . . . 0.484 ' N ' ' O ' ' A' ' 27' ' ' GLU . 52.5 mttm -149.84 114.55 3.45 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.152 . . . . 0.0 109.309 177.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.4 Cg_endo -68.73 145.37 62.99 Favored 'Trans proline' 0 CA--C 1.519 -0.229 0 C-N-CA 120.969 1.113 . . . . 0.0 112.354 178.305 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -161.57 114.82 1.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.6 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 14.2 m -117.51 152.21 35.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 108.355 -178.056 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 45.9 t -125.72 138.09 55.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.288 178.368 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -72.56 155.6 39.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 108.306 -177.514 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -88.03 -86.43 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.539 -176.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.2 t -174.46 156.12 2.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 0.0 109.985 -178.791 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 59.77 36.02 88.41 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.538 1.149 . . . . 0.0 111.043 178.252 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.46 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.5 OUTLIER -137.54 177.57 7.77 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 0.79 . . . . 0.0 111.038 -179.688 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -141.05 176.27 4.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.307 179.918 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 81.0 172.25 45.92 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.522 1.138 . . . . 0.0 110.985 -179.491 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -86.19 -40.49 15.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.602 0.824 . . . . 0.0 109.315 -179.215 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 84.7 mtp180 -82.58 -17.26 45.46 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.627 1.205 . . . . 0.0 110.295 -178.682 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 17.4 m 68.95 50.16 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 108.294 178.679 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -93.2 -27.64 16.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 178.647 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' HIS . . . . . 0.46 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -106.13 146.57 30.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.582 -177.508 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.471 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -114.29 102.9 10.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.426 1.079 . . . . 0.0 109.293 -178.303 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.471 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 3.0 p30 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.431 1.082 . . . . 0.0 109.289 -178.651 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.584 -0.524 . . . . 0.0 109.584 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 4.2 t80 42.17 82.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 111.011 -178.734 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 179.31 170.6 0.98 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -177.304 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 60.93 23.2 13.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.233 179.637 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.4 t -52.49 137.48 41.38 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.439 1.087 . . . . 0.0 108.309 -178.701 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.74 176.08 6.43 Favored 'Trans proline' 0 N--CA 1.465 -0.196 0 C-N-CA 121.006 1.137 . . . . 0.0 112.316 176.536 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.562 ' O ' ' CB ' ' A' ' 11' ' ' SER . 23.2 t0 -91.78 69.97 5.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.316 -177.804 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.562 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 3.2 t 97.86 -24.88 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 110.027 167.329 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 41.1 m80 -64.65 -16.83 63.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.599 177.938 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.509 ' OG1' ' N ' ' A' ' 14' ' ' GLN . 0.2 OUTLIER -41.27 -83.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.414 1.071 . . . . 0.0 110.408 178.783 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.532 ' C ' ' CG ' ' A' ' 15' ' ' PHE . 0.1 OUTLIER -110.42 20.06 18.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 110.323 175.67 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.532 ' CG ' ' C ' ' A' ' 14' ' ' GLN . 0.2 OUTLIER 62.49 96.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.967 -179.168 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 2.1 m -129.25 -174.55 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.128 . . . . 0.0 108.343 -172.703 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -136.25 -48.28 0.65 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.469 1.106 . . . . 0.0 111.044 178.718 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -149.67 82.69 1.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.436 1.085 . . . . 0.0 109.651 -179.021 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -169.25 160.5 33.84 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.11 . . . . 0.0 111.025 175.919 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.401 ' HG1' ' CD2' ' A' ' 35' ' ' HIS . 0.2 OUTLIER -60.43 130.68 47.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 110.362 178.829 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -90.71 139.82 30.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 1.083 . . . . 0.0 108.286 -175.827 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 -146.6 142.73 28.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 174.577 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 14.5 t80 -142.85 102.83 4.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 111.013 177.329 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -69.71 87.26 0.5 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.276 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 73.2 t -58.19 -25.9 28.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.262 -177.301 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 46.3 mt-30 -54.86 -40.46 69.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.307 -176.484 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.2 mt-10 -130.69 16.18 5.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.588 1.18 . . . . 0.0 110.293 -179.328 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.1 t70 47.05 66.59 0.96 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.314 -177.832 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 94.4 mttt -115.87 100.57 53.65 Favored Pre-proline 0 C--N 1.326 -0.415 0 O-C-N 124.458 1.098 . . . . 0.0 109.306 -177.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.78 139.71 44.5 Favored 'Trans proline' 0 N--CA 1.464 -0.247 0 C-N-CA 120.953 1.102 . . . . 0.0 112.35 176.895 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -177.99 137.15 0.18 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.353 179.27 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 8.0 p -128.4 134.96 48.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 108.285 177.213 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 99.4 t -83.15 141.37 14.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 175.817 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 60.6 m -71.85 160.92 31.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.422 1.076 . . . . 0.0 108.308 -176.575 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' HIS . . . . . 0.401 ' CD2' ' HG1' ' A' ' 20' ' ' THR . 0.2 OUTLIER -102.71 -60.2 1.58 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.588 -176.658 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 10.4 m -103.71 53.42 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 110.019 -175.885 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 49.91 29.15 13.36 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.502 1.126 . . . . 0.0 111.026 176.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.45 ' O ' ' C ' ' A' ' 39' ' ' VAL . 24.7 m-85 -57.43 -175.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.757 . . . . 0.0 111.053 178.165 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.45 ' C ' ' O ' ' A' ' 38' ' ' TYR . 22.4 t -38.1 -72.11 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.431 1.082 . . . . 0.0 109.302 -174.605 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 160.28 -59.5 0.31 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.584 1.177 . . . . 0.0 111.047 -179.194 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.66 -87.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 0.783 . . . . 0.0 109.252 -175.3 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 78.6 mtt85 -80.9 -22.09 40.03 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.45 1.094 . . . . 0.0 110.323 -175.915 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 21.5 m 64.03 30.46 13.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.09 . . . . 0.0 108.278 -179.59 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 9.2 pt-20 -79.02 -25.46 43.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.569 1.168 . . . . 0.0 110.263 -178.813 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -123.53 -172.74 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.645 -179.382 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -119.01 121.57 40.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.331 -179.453 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 179.697 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 7.4 t-160 . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.577 -0.527 . . . . 0.0 109.577 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.0 p90 -144.64 167.76 21.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 177.876 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 34.8 m-80 -144.9 -65.35 0.34 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.451 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -88.5 177.76 6.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.385 177.258 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.43 ' HB3' ' HD3' ' A' ' 9' ' ' PRO . 11.6 t 177.24 -59.28 0.0 OUTLIER Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 108.337 179.398 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' PRO . . . . . 0.43 ' HD3' ' HB3' ' A' ' 8' ' ' CYS . 60.9 Cg_endo -68.79 134.63 30.61 Favored 'Trans proline' 0 CA--C 1.52 -0.183 0 C-N-CA 121.004 1.136 . . . . 0.0 112.292 -177.373 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -103.32 49.37 0.83 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.572 1.17 . . . . 0.0 109.321 176.225 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.4 p 72.75 20.18 3.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.996 -175.844 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 25.2 m80 58.41 88.01 0.07 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.116 . . . . 0.0 109.608 -179.271 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 34.2 p -91.86 -94.23 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.459 -178.717 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 80.0 mt-30 -139.86 44.68 1.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.324 178.226 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -122.73 -57.95 1.7 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 110.985 -178.596 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -150.85 123.83 8.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 108.272 179.509 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 1.3 t80 -102.87 -40.93 6.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.458 1.099 . . . . 0.0 110.962 177.87 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.414 ' CD2' ' O ' ' A' ' 18' ' ' HIS . 46.8 p-80 -127.42 80.06 1.93 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.592 175.952 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -165.43 136.36 4.15 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.533 1.146 . . . . 0.0 110.967 176.202 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -51.4 110.84 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 110.35 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.2 t -85.38 126.65 33.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.097 . . . . 0.0 108.289 -173.442 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 72.5 mtt-85 -141.81 120.56 12.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 176.653 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 56.3 t80 -125.42 101.32 6.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 111.027 178.464 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.431 ' O ' ' N ' ' A' ' 28' ' ' ASP . 9.1 mp -64.16 99.79 0.29 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 -179.137 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 63.4 t -63.1 -28.52 45.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.137 . . . . 0.0 109.351 -176.075 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -63.55 -29.26 70.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 110.268 -174.913 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 71.1 mm-40 -128.54 9.8 6.06 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.401 1.063 . . . . 0.0 110.259 -179.189 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 24' ' ' LEU . 9.8 m-20 42.15 50.96 4.46 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.481 1.113 . . . . 0.0 109.256 -176.884 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 36.9 mmtt -110.23 108.76 58.78 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.342 -177.35 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.81 149.39 72.73 Favored 'Trans proline' 0 N--CA 1.464 -0.211 0 C-N-CA 121.012 1.141 . . . . 0.0 112.307 177.532 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -163.88 117.45 1.48 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.233 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.2 m -111.0 149.86 30.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 108.311 178.739 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 2.8 t -126.08 88.01 1.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 109.235 177.165 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 62.9 m -71.46 143.4 50.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 108.295 -174.626 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.5 m80 -92.11 134.4 34.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.137 . . . . 0.0 109.667 -177.509 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 77.6 p -57.02 157.88 5.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.958 -177.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 104.16 34.07 3.8 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.52 1.137 . . . . 0.0 111.0 179.685 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 10.2 p90 -157.21 -169.73 3.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 0.791 . . . . 0.0 111.051 178.525 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.575 HG12 ' H ' ' A' ' 40' ' ' GLY . 1.9 t -87.05 -145.81 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.408 -174.776 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.575 ' H ' HG12 ' A' ' 39' ' ' VAL . . . -153.4 113.48 0.58 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.495 1.122 . . . . 0.0 110.987 -176.598 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -173.85 -82.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 0.782 . . . . 0.0 109.327 177.461 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.44 18.85 6.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.168 . . . . 0.0 110.309 170.588 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 6.8 m 59.13 47.88 11.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 108.315 -178.579 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -113.23 -9.65 13.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 110.287 178.52 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -131.18 151.46 51.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.083 . . . . 0.0 109.611 -179.651 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -147.27 123.31 10.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.308 -178.64 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 22.1 t70 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 179.169 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 60.2 t60 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.572 -0.529 . . . . 0.0 109.572 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -146.34 167.74 22.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 -179.565 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 47.2 t30 -146.33 -55.62 0.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -179.073 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -75.23 -165.02 0.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 178.739 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.428 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER -179.54 -59.33 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 108.263 -175.644 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 9' ' ' PRO . . . . . 0.428 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.4 Cg_endo -68.68 129.54 18.98 Favored 'Trans proline' 0 CA--C 1.519 -0.262 0 C-N-CA 121.023 1.149 . . . . 0.0 112.323 -178.494 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -120.35 15.21 12.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.289 -177.249 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 75.2 p 50.48 61.04 3.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.039 -179.167 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 14.6 m80 65.67 83.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.14 . . . . 0.0 109.639 179.54 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -175.65 114.72 0.13 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 0.0 110.448 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.488 ' HA ' HH11 ' A' ' 42' ' ' ARG . 40.0 mt-30 39.38 49.99 1.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.22 -178.693 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.8 t80 -119.23 174.85 6.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.587 1.179 . . . . 0.0 110.945 -174.173 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.9 p -112.34 165.51 12.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 108.279 -178.735 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 9.6 m-85 -105.55 -20.65 13.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.6 1.188 . . . . 0.0 110.974 177.51 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.807 ' CG ' ' O ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -166.88 69.3 0.1 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.514 1.134 . . . . 0.0 109.592 178.304 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -134.5 -145.64 5.27 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.432 1.083 . . . . 0.0 111.016 172.94 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -120.58 96.52 5.16 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.461 0.742 . . . . 0.0 110.445 176.433 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 30.5 p -75.62 131.82 40.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 108.304 -171.824 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.95 106.2 3.34 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 174.746 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 82.7 t80 -78.58 103.77 8.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.975 -179.259 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.11 108.93 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.333 177.432 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 12.5 t -78.33 -31.44 16.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 0.0 109.269 -172.793 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 40.4 mt-30 -59.26 -35.04 72.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.359 -174.375 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 14.7 mp0 -123.94 10.92 8.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.432 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 42.3 58.38 3.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 -179.294 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.0 mtpp -125.04 127.03 25.17 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 176.477 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.75 119.25 6.26 Favored 'Trans proline' 0 CA--C 1.52 -0.192 0 C-N-CA 120.962 1.108 . . . . 0.0 112.346 174.892 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -131.79 115.53 16.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.255 -179.541 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 52.7 t -117.16 144.01 45.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 0.0 108.224 -179.599 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.5 t -97.86 146.02 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.352 178.373 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -87.92 154.82 20.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 108.315 -176.722 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 38.1 m170 -108.51 -71.63 0.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.645 -177.116 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 76.7 p -167.4 154.65 8.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.989 -179.778 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 66.04 57.47 10.67 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.541 1.15 . . . . 0.0 111.045 179.622 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.588 ' HH ' ' CG ' ' A' ' 18' ' ' HIS . 22.1 m-85 -142.72 165.38 27.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 0.786 . . . . 0.0 110.998 -178.144 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.462 HG22 ' CA ' ' A' ' 47' ' ' ASP . 57.2 t -79.41 -61.62 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.147 . . . . 0.0 109.328 177.682 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 136.16 67.93 0.06 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.472 1.108 . . . . 0.0 111.032 -179.543 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -154.92 -92.04 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 0.756 . . . . 0.0 109.249 178.925 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ARG . . . . . 0.488 HH11 ' HA ' ' A' ' 14' ' ' GLN . 0.0 OUTLIER -99.95 -10.44 21.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.238 178.041 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 29.5 m 72.84 54.22 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 0.0 108.28 -178.258 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 60.0 tt0 -114.04 -42.59 3.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 110.323 178.398 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.4 t60 -107.09 158.82 16.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.56 -178.216 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.417 ' HA ' ' HA ' ' A' ' 38' ' ' TYR . . . -113.78 102.16 9.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.27 -177.123 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.462 ' CA ' HG22 ' A' ' 39' ' ' VAL . 40.2 t0 . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 12.3 t-160 . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.592 -0.521 . . . . 0.0 109.592 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.419 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.4 OUTLIER -97.61 179.23 4.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 111.025 179.764 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -176.84 176.98 1.39 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -178.821 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 57.93 -159.14 0.27 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 -177.513 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.514 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER 171.48 -54.64 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.36 -175.744 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 9' ' ' PRO . . . . . 0.514 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.4 Cg_endo -68.76 116.3 4.37 Favored 'Trans proline' 0 CA--C 1.519 -0.249 0 C-N-CA 121.003 1.135 . . . . 0.0 112.341 -178.181 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -98.98 -18.6 17.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.122 . . . . 0.0 109.311 -177.861 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.418 ' O ' ' CB ' ' A' ' 12' ' ' HIS . 40.3 m 50.88 78.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 -176.663 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.494 ' O ' ' CB ' ' A' ' 13' ' ' THR . 7.0 t60 79.6 -173.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.579 -175.681 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.494 ' CB ' ' O ' ' A' ' 12' ' ' HIS . 0.5 OUTLIER 83.14 -48.17 0.14 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.371 178.206 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 20.5 mt-30 -158.91 -93.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 177.083 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.6 t80 49.61 -158.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.993 178.694 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -155.88 169.11 25.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 108.265 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -92.85 -40.0 10.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.572 1.17 . . . . 0.0 111.051 -179.805 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -150.9 60.52 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.093 . . . . 0.0 109.612 179.061 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -143.47 155.46 26.09 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.527 1.142 . . . . 0.0 111.01 175.133 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -53.6 139.65 31.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 0.799 . . . . 0.0 110.381 -179.901 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 31.9 p -115.65 121.86 43.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 108.329 -175.929 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 39.3 mtt-85 -143.49 107.11 4.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.338 175.414 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 84.4 t80 -92.63 126.64 37.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 111.003 -177.031 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -80.78 124.35 28.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 177.619 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 75.2 t -90.66 -28.74 4.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 109.239 -179.195 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.5 pt20 -72.14 -25.3 61.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 110.228 -176.699 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 61.0 mm-40 -118.74 -0.71 11.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 110.332 178.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 46.36 46.86 13.86 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 0.0 109.236 -177.783 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.6 mmmt -127.48 125.38 23.86 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 109.37 -176.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.84 129.77 19.22 Favored 'Trans proline' 0 CA--C 1.521 -0.157 0 C-N-CA 120.986 1.124 . . . . 0.0 112.25 176.306 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -130.73 109.39 10.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.378 178.648 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 12.1 t -107.5 141.31 39.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.431 1.082 . . . . 0.0 108.356 -177.752 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 27.4 t -105.34 125.89 60.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.155 . . . . 0.0 109.286 174.068 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.8 t -74.28 160.92 30.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 108.274 -173.766 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -99.97 7.26 44.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.564 1.165 . . . . 0.0 109.639 -178.219 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.7 t 69.76 157.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 110.039 178.396 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 82.02 29.67 37.24 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.555 1.159 . . . . 0.0 110.947 179.871 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 64.0 m-85 -145.52 175.19 10.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 0.786 . . . . 0.0 111.014 -179.898 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 67.2 t -59.17 -50.48 79.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 -178.131 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 113.39 -9.99 24.26 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.104 . . . . 0.0 110.993 178.08 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -55.68 -69.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 0.0 109.316 179.539 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.5 13.52 4.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.466 1.103 . . . . 0.0 110.32 174.411 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 12.1 m 60.53 43.7 12.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 108.295 -178.443 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 35.7 tt0 -111.86 -39.06 4.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 110.337 178.456 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -99.58 161.0 13.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.596 -178.908 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -119.31 111.45 18.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 -176.839 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 34.0 t70 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.16 . . . . 0.0 109.243 -179.938 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 10.5 p-80 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.664 -0.495 . . . . 0.0 109.664 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 16.1 p90 -62.66 157.86 19.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 110.989 179.858 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 29.4 m-80 -148.09 -55.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -139.14 144.62 38.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.362 179.407 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 30.7 p -116.11 132.66 23.14 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 0.0 108.242 -178.523 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.79 -97.39 0.01 OUTLIER 'Trans proline' 0 CA--C 1.52 -0.179 0 C-N-CA 120.993 1.129 . . . . 0.0 112.262 179.386 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.4 p30 172.32 42.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.437 1.085 . . . . 0.0 109.318 179.165 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 16.6 m -65.35 160.95 20.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.013 177.791 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.9 m-70 -69.26 86.95 0.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.082 . . . . 0.0 109.568 178.504 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.469 ' O ' ' CB ' ' A' ' 14' ' ' GLN . 7.2 t -138.82 20.24 2.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 110.338 -177.121 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.469 ' CB ' ' O ' ' A' ' 13' ' ' THR . 7.7 mt-30 81.88 -41.33 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 110.316 -174.844 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.3 t80 48.25 -163.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 110.925 174.005 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -147.75 145.64 28.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 108.307 -179.303 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -93.2 -44.92 8.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.385 1.053 . . . . 0.0 110.951 179.032 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -134.24 63.33 1.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.609 179.435 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.3 -176.86 19.62 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.508 1.13 . . . . 0.0 111.003 177.244 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -85.43 103.98 14.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 0.76 . . . . 0.0 110.449 179.355 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 46.0 t -96.82 142.11 29.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 108.284 -178.143 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 23.2 ptt180 -161.75 130.62 4.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 110.333 179.11 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 67.6 t80 -105.16 110.39 22.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.584 1.177 . . . . 0.0 110.967 179.457 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.9 mt -65.27 108.34 1.88 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.326 -178.893 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 74.4 t -75.27 -27.75 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.348 -179.174 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -68.78 -24.18 64.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 110.303 -178.24 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.468 ' O ' ' C ' ' A' ' 28' ' ' ASP . 6.6 tp10 -123.22 9.56 9.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 179.554 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.468 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.0 p-10 35.28 69.39 0.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.596 1.185 . . . . 0.0 109.386 179.35 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.8 141.45 7.63 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 179.299 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.3 Cg_endo -68.76 150.96 74.57 Favored 'Trans proline' 0 N--CA 1.465 -0.191 0 C-N-CA 120.961 1.107 . . . . 0.0 112.322 178.073 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.3 113.07 6.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.601 1.188 . . . . 0.0 109.279 176.212 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 9.9 t -101.54 143.59 31.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 0.0 108.269 -175.361 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 14.0 t -133.87 141.57 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.333 175.603 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 7.9 t -92.87 157.35 16.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 108.325 -176.089 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -86.43 166.23 15.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 109.574 179.614 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 70.3 m -76.68 138.73 40.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.402 1.064 . . . . 0.0 109.993 -178.682 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 63.8 52.58 44.26 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.524 1.14 . . . . 0.0 111.011 178.167 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.553 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.2 OUTLIER -140.79 -179.9 6.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 0.762 . . . . 0.0 111.017 -179.187 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.445 HG22 ' O ' ' A' ' 45' ' ' HIS . 6.1 m -87.74 165.56 2.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 177.185 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.87 -148.17 14.62 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.564 1.165 . . . . 0.0 111.022 -179.145 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 61.06 -95.84 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 0.78 . . . . 0.0 109.319 179.697 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -108.31 -24.69 11.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 110.321 -175.826 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 17.6 m 72.87 54.93 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 108.305 179.862 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -100.29 -16.27 17.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.428 1.08 . . . . 0.0 110.331 179.214 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' HIS . . . . . 0.553 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 1.7 t60 -126.56 162.65 25.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.645 -179.427 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.467 ' HB2' ' CE1' ' A' ' 38' ' ' TYR . . . -115.33 113.55 23.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.086 . . . . 0.0 109.359 -178.36 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 2.5 p-10 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.274 179.686 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 83.7 t60 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.62 -0.511 . . . . 0.0 109.62 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.407 ' CG ' ' N ' ' A' ' 6' ' ' ASN . 0.9 OUTLIER -155.09 157.89 38.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 111.001 -178.613 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.407 ' N ' ' CG ' ' A' ' 5' ' ' PHE . 17.7 m-80 -133.21 -68.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 109.334 -177.639 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 12.0 m-20 -154.32 154.91 34.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 -178.293 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 17.6 p -94.51 121.81 62.44 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 108.335 -178.782 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.85 -176.22 1.17 Allowed 'Trans proline' 0 CA--C 1.52 -0.221 0 C-N-CA 120.954 1.103 . . . . 0.0 112.323 -176.832 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 28.0 t70 -62.13 -28.47 69.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.0 t -63.36 136.01 57.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.998 177.39 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.548 ' CG ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER 69.96 6.62 5.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.556 -177.773 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.486 ' C ' ' O ' ' A' ' 12' ' ' HIS . 24.7 p 30.86 -105.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.422 -178.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 19.7 mp0 -112.54 -49.49 2.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.299 -178.811 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.1 t80 66.18 18.14 10.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.959 -178.456 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -142.05 127.45 18.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 108.312 178.556 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.2 m-30 -55.72 -43.85 76.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.907 177.322 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.482 ' C ' ' CD2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -160.25 96.2 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.598 176.1 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.621 ' HA2' ' CD2' ' A' ' 35' ' ' HIS . . . -172.37 -166.91 31.68 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.45 1.094 . . . . 0.0 111.024 178.556 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -83.68 160.32 21.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.469 0.747 . . . . 0.0 110.426 -179.934 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 50.8 t -129.54 127.29 40.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 108.289 179.837 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 70.4 mtt85 -142.94 148.49 36.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.265 -178.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 54.5 t80 -136.72 106.31 6.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 110.995 175.129 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.58 119.59 10.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.333 -178.58 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 57.7 t -83.74 -27.29 7.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 -173.788 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -70.04 -26.27 63.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.264 -177.268 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 44.0 mt-10 -118.2 4.33 11.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.264 179.507 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 38.2 t70 40.03 61.13 1.57 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.525 1.141 . . . . 0.0 109.256 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.2 pttp -144.61 146.16 31.15 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -179.38 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.83 167.98 21.6 Favored 'Trans proline' 0 CA--C 1.519 -0.26 0 C-N-CA 121.003 1.136 . . . . 0.0 112.314 178.238 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -164.97 106.68 0.82 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.412 1.07 . . . . 0.0 109.271 179.556 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.6 t -98.16 145.64 26.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 108.343 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 21.5 t -133.33 148.65 30.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 178.887 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 10.4 m -92.07 174.0 7.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 108.297 -178.069 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' HIS . . . . . 0.621 ' CD2' ' HA2' ' A' ' 19' ' ' GLY . 2.4 m170 -109.78 47.31 0.95 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.606 1.191 . . . . 0.0 109.556 -176.239 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 66.69 144.49 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 110.019 174.695 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 57.34 50.88 61.19 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.525 1.141 . . . . 0.0 111.021 178.796 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.428 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.2 OUTLIER -127.06 165.85 18.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.418 0.716 . . . . 0.0 111.012 -176.194 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.612 HG12 ' H ' ' A' ' 40' ' ' GLY . 0.8 OUTLIER -145.37 -165.48 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 109.31 -177.111 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.612 ' H ' HG12 ' A' ' 39' ' ' VAL . . . 77.24 -141.58 26.13 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.54 1.15 . . . . 0.0 110.955 175.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -139.51 132.49 29.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 0.782 . . . . 0.0 109.277 -179.052 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 66.1 mtt85 64.84 21.79 12.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 110.346 -177.526 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 4.4 m 62.55 38.64 12.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 108.31 -178.743 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 79.8 mt-10 -79.73 -24.43 41.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 176.592 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' HIS . . . . . 0.428 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 2.4 t60 -125.4 162.06 25.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.62 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -131.22 174.8 9.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.442 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 109.361 -179.824 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 29.5 p-80 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 41.3 p90 -52.41 147.47 8.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.027 -177.843 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.453 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.3 OUTLIER -147.26 -84.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.059 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ASP . . . . . 0.447 ' C ' ' HD3' ' A' ' 9' ' ' PRO . 0.7 OUTLIER -117.17 9.28 13.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.338 177.848 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.547 ' N ' ' CD ' ' A' ' 9' ' ' PRO . 27.4 p 45.95 46.48 3.22 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 108.301 176.501 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' PRO . . . . . 0.547 ' CD ' ' N ' ' A' ' 8' ' ' CYS . 61.1 Cg_endo -68.79 118.08 5.43 Favored 'Trans proline' 0 CA--C 1.52 -0.205 0 C-N-CA 120.946 1.097 . . . . 0.0 112.304 174.416 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.8 p30 -176.06 30.77 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 173.634 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 13.8 t 54.85 162.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.954 -171.173 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 30.4 m80 47.52 33.51 2.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.661 -176.661 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.416 HG22 ' O ' ' A' ' 8' ' ' CYS . 68.4 p -56.35 -62.5 1.68 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 0.0 110.382 -178.79 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 39.6 mt-30 -47.11 -56.94 5.66 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 110.236 176.652 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 51.95 21.08 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 110.989 177.196 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 65.3 m -153.15 147.55 25.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 0.0 108.3 -177.54 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 54.8 m-85 -65.56 -35.88 82.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 111.021 -179.729 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 7.3 t60 -160.1 94.88 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.654 178.555 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -179.37 149.8 8.96 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.527 1.142 . . . . 0.0 110.959 -178.789 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.476 ' HG1' ' CD2' ' A' ' 35' ' ' HIS . 0.0 OUTLIER -63.11 170.54 2.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 0.748 . . . . 0.0 110.386 178.291 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 22.2 t -122.28 150.96 41.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.346 -179.288 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 71.1 ttt180 -156.23 141.51 17.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.35 175.545 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 72.0 t80 -153.38 96.29 2.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.994 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 28' ' ' ASP . 28.7 tp -60.55 105.49 0.44 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -178.178 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 52.2 t -67.63 -25.49 33.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.607 1.192 . . . . 0.0 109.371 -174.483 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 75.4 mt-30 -62.45 -37.68 86.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.329 -177.19 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 64.0 mm-40 -120.82 7.3 10.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 0.0 110.33 -178.108 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.41 ' N ' ' O ' ' A' ' 24' ' ' LEU . 6.5 m-20 42.63 68.47 0.48 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 -177.831 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 25.3 mtmm -128.75 116.13 19.34 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.585 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.83 162.15 42.59 Favored 'Trans proline' 0 CA--C 1.52 -0.218 0 C-N-CA 121.008 1.138 . . . . 0.0 112.296 177.666 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -172.47 124.53 0.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.126 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 36.9 t -103.94 144.31 31.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 108.336 177.837 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 95.8 t -123.6 135.61 62.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.166 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -95.14 158.58 15.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 108.284 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' HIS . . . . . 0.476 ' CD2' ' HG1' ' A' ' 20' ' ' THR . 47.4 m170 -100.4 -74.04 0.62 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.526 1.142 . . . . 0.0 109.62 -174.84 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 8.8 p -177.71 148.82 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.589 1.18 . . . . 0.0 109.942 -178.857 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 87.81 29.66 20.28 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.529 1.143 . . . . 0.0 110.993 178.565 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 87.6 m-85 -145.66 179.33 7.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 0.767 . . . . 0.0 110.955 179.175 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 2.9 t -139.01 -54.84 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.355 -176.841 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -51.45 156.62 3.23 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.436 1.085 . . . . 0.0 111.046 -179.388 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -65.4 -41.28 93.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.529 0.782 . . . . 0.0 109.286 -179.114 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -82.36 -2.96 54.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.695 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 9.0 m 68.4 25.82 6.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 0.0 108.269 179.18 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 47.9 tt0 -71.48 -41.56 69.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.337 177.636 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 38.6 t60 -90.14 137.54 32.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.621 179.545 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -102.42 46.11 0.94 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -178.117 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 38.6 t0 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.313 -178.57 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 29.3 p-80 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.593 -0.521 . . . . 0.0 109.593 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 45.6 t80 47.49 70.39 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 -179.469 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -94.62 -157.07 0.54 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.251 -178.467 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -85.47 11.98 9.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -178.92 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 66.64 104.93 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 108.295 177.004 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.73 -175.77 1.02 Allowed 'Trans proline' 0 N--CA 1.464 -0.222 0 C-N-CA 121.011 1.14 . . . . 0.0 112.301 175.117 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.496 ' O ' ' C ' ' A' ' 11' ' ' SER . 1.5 m-20 -47.27 -65.57 0.54 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 109.281 178.108 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.496 ' C ' ' O ' ' A' ' 10' ' ' ASP . 22.0 p 31.64 -98.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.019 179.751 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 10' ' ' ASP . 38.8 m80 -85.56 93.23 8.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.629 -178.619 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 p -88.39 175.5 7.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.356 178.945 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 38.7 mt-30 52.79 25.81 4.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 110.233 -177.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -102.65 -12.22 17.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 111.009 -179.808 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.9 m -148.32 119.99 8.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 108.298 177.794 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 55.0 t80 -84.69 -27.17 27.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.56 1.162 . . . . 0.0 110.989 -178.538 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 5.9 t-80 -163.21 93.42 0.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.093 . . . . 0.0 109.603 -178.662 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 163.45 -177.17 39.47 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.47 1.106 . . . . 0.0 110.999 175.934 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.432 ' N ' ' O ' ' A' ' 33' ' ' VAL . 0.1 OUTLIER -82.12 175.59 10.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.509 0.77 . . . . 0.0 110.38 179.165 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 42.3 t -140.02 143.76 36.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 108.331 179.561 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 94.0 mtt-85 -144.87 151.43 38.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 1.144 . . . . 0.0 110.296 175.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 34.2 t80 -149.07 106.6 3.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.027 -179.66 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.7 tp -72.59 95.74 1.88 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.252 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 74.3 t -63.9 -23.81 34.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.31 -177.177 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 52.5 mt-30 -55.66 -41.14 73.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 110.329 -177.291 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.7 mt-10 -121.46 8.96 10.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 110.327 -179.442 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 9.7 t70 51.66 41.1 28.64 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.497 1.123 . . . . 0.0 109.339 -178.469 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 90.5 mttt -102.75 112.76 65.95 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.245 -178.509 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 60.9 Cg_endo -68.82 149.1 72.4 Favored 'Trans proline' 0 N--CA 1.464 -0.211 0 C-N-CA 120.976 1.117 . . . . 0.0 112.282 177.091 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -163.65 102.88 0.92 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 178.461 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.8 t -96.76 143.74 27.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 108.278 -177.504 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 20' ' ' THR . 48.9 t -105.91 108.5 25.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 175.697 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -98.61 26.94 5.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 -170.427 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER 53.52 85.35 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.627 1.204 . . . . 0.0 109.619 176.933 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 46.6 t -45.62 141.53 2.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.143 . . . . 0.0 110.064 -177.797 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 130.95 -14.68 5.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.455 1.097 . . . . 0.0 111.067 -179.288 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 7.4 m-85 -87.46 169.38 12.27 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.405 0.709 . . . . 0.0 111.068 -178.946 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 59.8 t -105.45 -49.83 8.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.287 -174.202 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -49.8 158.52 1.44 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -176.909 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -45.25 -51.34 10.91 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.438 0.728 . . . . 0.0 109.293 -179.606 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -106.42 -76.28 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 110.3 176.879 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 22.8 m -159.65 32.73 0.19 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.418 1.074 . . . . 0.0 108.32 -176.938 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 37.9 tt0 -78.86 -26.49 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 110.262 179.816 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -134.71 159.98 39.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.597 179.536 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -150.41 132.64 15.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -177.686 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 41.9 t0 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 109.285 178.978 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.525 -0.546 . . . . 0.0 109.525 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.484 ' CZ ' ' CD2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.55 154.1 1.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 111.03 -178.097 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 7' ' ' ASP . 1.7 m120 -169.78 -176.14 2.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.029 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ASP . . . . . 0.452 ' O ' ' C ' ' A' ' 8' ' ' CYS . 3.1 m-20 -37.36 103.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.323 175.009 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.572 ' SG ' ' HD3' ' A' ' 9' ' ' PRO . 0.1 OUTLIER -41.21 -63.15 0.85 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 108.31 -168.413 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 9' ' ' PRO . . . . . 0.572 ' HD3' ' SG ' ' A' ' 8' ' ' CYS . 61.0 Cg_endo -68.83 104.73 1.21 Allowed 'Trans proline' 0 N--CA 1.465 -0.179 0 C-N-CA 121.018 1.145 . . . . 0.0 112.244 -173.781 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.446 ' O ' ' CB ' ' A' ' 11' ' ' SER . 65.6 m-20 -147.62 18.41 1.16 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.272 168.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.446 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 0.4 OUTLIER 158.54 132.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.972 -172.486 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 26.7 m80 59.07 29.47 19.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.514 -175.896 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.4 t -80.98 -2.05 46.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.086 . . . . 0.0 110.38 -179.006 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 46.9 mt-30 -94.67 16.48 15.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 110.245 176.725 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 13.1 m-85 -103.56 2.0 32.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 111.07 -179.654 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -145.41 120.2 9.9 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.519 1.137 . . . . 0.0 108.298 -178.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 43.0 m-85 -102.06 -35.32 8.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.097 . . . . 0.0 111.015 -179.009 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -152.88 79.13 1.2 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.636 -179.559 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -171.52 165.19 38.11 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.519 1.137 . . . . 0.0 110.997 176.563 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -51.36 149.22 4.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.379 179.242 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 27.8 p -124.77 128.62 49.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 0.0 108.287 -175.374 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 42.5 mtt180 -146.92 121.06 9.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 178.508 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.5 t80 -146.74 122.76 10.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.988 179.05 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.589 ' N ' HD23 ' A' ' 24' ' ' LEU . 3.2 mt -72.89 -172.6 1.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 177.622 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.5 t -129.83 -56.34 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.464 1.102 . . . . 0.0 109.248 179.134 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 42.4 mm-40 -58.92 -30.03 67.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.341 -178.49 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.444 ' O ' ' C ' ' A' ' 28' ' ' ASP . 2.6 mp0 -110.73 -5.21 15.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 110.255 178.815 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.444 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.9 p-10 36.29 57.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 109.299 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 17.7 mtmm -110.84 110.08 57.26 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.256 -178.959 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.96 155.59 68.01 Favored 'Trans proline' 0 CA--C 1.52 -0.192 0 C-N-CA 120.971 1.114 . . . . 0.0 112.265 175.891 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -171.19 113.05 0.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.319 179.214 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 18.6 m -118.95 151.31 38.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 108.334 -179.659 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 48.8 t -129.17 141.43 46.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 109.376 178.793 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.3 m -73.67 164.31 26.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 108.341 -176.825 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 6.0 m170 -102.45 32.46 3.57 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.454 1.096 . . . . 0.0 109.677 -177.89 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.5 p 48.21 73.16 0.22 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 109.993 177.201 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 165.02 44.13 0.02 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 176.913 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 -159.5 -179.64 8.1 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.516 0.774 . . . . 0.0 110.965 -177.611 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 44.5 t -68.93 -64.37 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 147.83 -165.94 28.83 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.713 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.73 -88.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 0.748 . . . . 0.0 109.276 -179.705 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 75.9 mtm-85 -96.74 -21.96 17.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.441 1.088 . . . . 0.0 110.316 -176.144 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 72.55 28.57 2.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.268 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 83.6 tt0 -85.35 -41.34 15.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.336 -178.836 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -91.3 147.59 22.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 109.569 -178.158 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -109.02 105.86 15.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.465 1.103 . . . . 0.0 109.254 -177.361 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 32.9 t0 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.354 178.38 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' HIS . . . . . 0.486 ' O ' ' CD1' ' A' ' 24' ' ' LEU . 20.7 p80 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.578 -0.527 . . . . 0.0 109.578 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.492 ' CZ ' ' HB2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER 166.08 161.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 110.97 -179.835 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -169.23 -169.61 0.98 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 178.038 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -60.0 171.62 0.93 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.358 179.555 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -139.52 133.14 15.66 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.288 -179.003 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.83 131.99 23.83 Favored 'Trans proline' 0 CA--C 1.52 -0.201 0 C-N-CA 121.017 1.145 . . . . 0.0 112.31 173.901 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.1 p-10 -60.99 -51.68 68.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.023 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 13' ' ' THR . 98.9 p 40.31 34.91 0.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.94 -179.374 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.58 ' O ' HG22 ' A' ' 13' ' ' THR . 26.5 m80 49.44 -95.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.505 1.128 . . . . 0.0 109.52 -177.365 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.58 HG22 ' O ' ' A' ' 12' ' ' HIS . 14.4 t 45.8 23.49 0.16 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 110.413 179.3 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 45.4 mt-30 46.96 55.75 7.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 0.0 110.309 179.591 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -90.6 -154.71 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 111.058 -179.788 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -64.82 104.33 0.83 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 108.319 -177.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 69.6 m-85 -72.7 -34.14 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.549 1.155 . . . . 0.0 110.998 -179.519 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.8 t60 -149.22 81.02 1.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 109.624 -178.777 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -176.09 -152.61 9.72 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 178.442 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.521 ' HG1' ' CD2' ' A' ' 35' ' ' HIS . 0.0 OUTLIER -98.8 161.49 13.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 0.73 . . . . 0.0 110.38 177.662 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -146.93 147.87 31.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 108.315 179.443 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 23.8 ptt180 -164.72 144.04 7.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 -179.255 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 66.1 t80 -116.35 111.15 19.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.986 179.477 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.492 ' HB2' ' CZ ' ' A' ' 5' ' ' PHE . 34.2 tp -65.18 124.23 21.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.244 179.048 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 38.6 t -87.44 -24.56 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.325 -175.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 48.5 mt-30 -59.99 -38.24 82.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.303 -176.722 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 47.6 mt-10 -124.64 14.69 8.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 -178.548 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.4 p-10 39.61 52.8 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 -177.795 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -122.49 134.54 24.95 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 109.252 -178.171 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.88 156.95 63.75 Favored 'Trans proline' 0 CA--C 1.52 -0.193 0 C-N-CA 120.964 1.109 . . . . 0.0 112.292 176.476 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -152.13 129.78 11.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 177.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 44.3 t -111.94 144.09 41.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 108.278 -178.205 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.8 t -132.34 142.99 41.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 176.23 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 8.1 t -114.99 154.11 29.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 108.303 -177.759 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' HIS . . . . . 0.521 ' CD2' ' HG1' ' A' ' 20' ' ' THR . 24.9 m170 -96.67 156.63 16.26 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.523 1.139 . . . . 0.0 109.582 -179.425 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 37.1 t -62.39 139.81 58.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 110.047 -178.846 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 118.22 -16.05 11.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.456 1.098 . . . . 0.0 110.923 178.898 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 68.6 m-85 -107.25 -178.64 3.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 0.751 . . . . 0.0 110.963 -178.75 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.401 ' CG2' ' N ' ' A' ' 47' ' ' ASP . 2.3 t -115.86 -63.19 2.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.416 1.072 . . . . 0.0 109.313 -175.014 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -73.24 165.49 54.8 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.537 1.148 . . . . 0.0 110.993 -175.599 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -72.92 -32.27 65.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 0.735 . . . . 0.0 109.262 179.369 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.81 -16.37 58.39 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.49 1.119 . . . . 0.0 110.256 178.143 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 3.1 m 72.3 29.73 2.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 108.31 177.619 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -72.97 -40.4 65.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 110.248 177.388 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 18.6 t60 -102.12 146.05 28.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.58 1.175 . . . . 0.0 109.605 179.363 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -118.0 107.2 13.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.316 -177.842 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.401 ' N ' ' CG2' ' A' ' 39' ' ' VAL . 6.3 t70 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.307 -177.648 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' HIS . . . . . 0.429 ' O ' ' O ' ' A' ' 5' ' ' PHE . 11.2 t-160 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.589 -0.523 . . . . 0.0 109.589 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.429 ' O ' ' O ' ' A' ' 4' ' ' HIS . 0.5 OUTLIER 59.66 132.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.996 179.46 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 30.5 m-80 -156.59 132.73 9.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -177.213 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 59.27 -179.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.296 176.503 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -163.39 125.45 1.6 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 108.299 178.492 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.8 179.0 3.46 Favored 'Trans proline' 0 N--CA 1.464 -0.251 0 C-N-CA 121.038 1.159 . . . . 0.0 112.268 172.722 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 21.2 t70 -125.09 -51.38 1.67 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.591 1.182 . . . . 0.0 109.312 -175.677 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' SER . . . . . 0.406 ' O ' ' O ' ' A' ' 12' ' ' HIS . 47.0 t -63.6 89.46 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.941 -172.813 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.406 ' O ' ' O ' ' A' ' 11' ' ' SER . 22.4 m80 50.89 96.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.522 1.139 . . . . 0.0 109.527 174.611 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 14' ' ' GLN . 0.5 OUTLIER -150.32 -74.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 1.072 . . . . 0.0 110.445 -178.562 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.475 ' N ' ' OG1' ' A' ' 13' ' ' THR . 1.0 OUTLIER -110.62 -12.59 14.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.302 176.689 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.414 ' O ' ' O ' ' A' ' 14' ' ' GLN . 0.1 OUTLIER 50.45 101.7 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.399 1.062 . . . . 0.0 111.034 175.597 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -166.92 130.27 1.86 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 108.277 173.52 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 81.7 m-85 -93.53 -51.35 4.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 -179.643 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.598 ' HE2' ' CB ' ' A' ' 38' ' ' TYR . 56.8 p-80 -116.54 51.47 0.98 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.569 1.168 . . . . 0.0 109.649 178.755 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.53 123.07 1.81 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.526 1.142 . . . . 0.0 111.038 174.293 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -45.84 106.22 0.07 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.469 0.747 . . . . 0.0 110.336 -178.896 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 18.9 p -66.95 142.98 57.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 108.321 -174.169 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -148.53 141.49 24.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 176.142 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.9 t80 -136.18 103.96 5.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 111.046 179.152 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.414 ' O ' ' N ' ' A' ' 28' ' ' ASP . 0.4 OUTLIER -68.97 97.49 0.86 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 -178.899 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 55.5 t -67.17 -29.78 47.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 109.341 -175.64 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 58.0 mm-40 -66.33 -31.46 72.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.265 -176.065 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 61.2 mm-40 -116.67 4.47 13.11 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.557 1.16 . . . . 0.0 110.246 -179.542 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.414 ' N ' ' O ' ' A' ' 24' ' ' LEU . 33.2 t70 43.13 51.67 5.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -177.668 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.9 mmmt -124.84 128.46 24.87 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -177.772 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.82 161.02 47.3 Favored 'Trans proline' 0 N--CA 1.464 -0.238 0 C-N-CA 120.991 1.127 . . . . 0.0 112.273 177.901 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -165.29 152.59 10.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.379 177.407 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 72.9 m -140.24 143.86 36.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.586 1.179 . . . . 0.0 108.322 177.134 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 44.0 t -114.0 90.49 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.135 . . . . 0.0 109.361 174.89 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 7.7 m -70.31 153.92 42.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 108.268 -172.335 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 5.5 m170 -104.32 136.82 43.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.584 -179.841 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 81.4 p -55.63 153.43 7.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.588 1.18 . . . . 0.0 110.002 -177.133 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 99.84 40.18 3.18 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.507 1.129 . . . . 0.0 111.005 179.058 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.598 ' CB ' ' HE2' ' A' ' 18' ' ' HIS . 2.6 p90 -161.58 -171.3 2.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.51 0.771 . . . . 0.0 111.054 178.746 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 82.1 t -85.06 -84.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -171.078 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 166.33 -132.24 2.58 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 -175.79 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 60.94 -92.87 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 0.751 . . . . 0.0 109.295 -178.262 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -141.43 37.61 1.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.323 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 58.36 32.81 22.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 108.274 -179.2 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -93.16 -21.08 19.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 -178.131 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -131.48 150.43 52.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 109.628 -179.895 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -146.28 118.08 8.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 109.264 -178.352 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 18.4 t0 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 109.306 179.296 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 31.7 t60 . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.608 -0.515 . . . . 0.0 109.608 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -119.87 87.15 2.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.44 1.087 . . . . 0.0 110.934 177.486 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -146.11 -165.85 2.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -175.403 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 66.72 24.72 9.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.3 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.421 ' SG ' ' O ' ' A' ' 8' ' ' CYS . 7.7 p -48.39 115.83 4.54 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 108.326 -177.501 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' PRO . . . . . 0.491 ' O ' ' CB ' ' A' ' 10' ' ' ASP . 61.2 Cg_endo -68.8 -170.95 0.36 Allowed 'Trans proline' 0 CA--C 1.52 -0.208 0 C-N-CA 120.929 1.086 . . . . 0.0 112.358 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ASP . . . . . 0.491 ' CB ' ' O ' ' A' ' 9' ' ' PRO . 4.7 m-20 81.46 -12.98 0.94 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 179.053 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 15.9 t 41.14 33.8 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 110.018 -179.095 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 15.4 m80 56.67 104.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.583 -179.042 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.403 HG23 ' N ' ' A' ' 14' ' ' GLN . 3.7 t -151.5 -49.04 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.415 1.072 . . . . 0.0 110.395 -179.91 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLN . . . . . 0.403 ' N ' HG23 ' A' ' 13' ' ' THR . 46.7 mt-30 -141.55 61.84 1.47 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.297 -177.918 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 17.1 m-85 -154.98 -52.64 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.13 . . . . 0.0 111.018 179.039 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -156.38 125.28 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 108.307 178.502 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 96.8 m-85 -95.96 -50.19 4.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 110.975 175.598 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.616 ' HE2' ' CB ' ' A' ' 38' ' ' TYR . 53.1 p-80 -109.65 61.41 0.6 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.139 . . . . 0.0 109.59 173.396 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -159.48 160.72 31.62 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.557 1.161 . . . . 0.0 111.01 -179.515 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -74.28 172.02 12.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 0.747 . . . . 0.0 110.32 179.014 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -134.73 158.34 44.38 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.471 1.107 . . . . 0.0 108.251 179.704 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 63.0 ttt180 -166.74 136.43 3.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 110.296 -178.252 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 48.6 t80 -135.14 116.91 15.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 176.508 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 6.7 mp -75.41 117.11 16.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.247 -179.303 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 95.7 t -79.21 -26.39 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.278 -179.411 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -67.11 -28.45 68.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.33 -176.272 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.421 ' O ' ' C ' ' A' ' 28' ' ' ASP . 91.4 mt-10 -125.55 8.13 7.66 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 110.312 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.421 ' C ' ' O ' ' A' ' 27' ' ' GLU . 68.2 m-20 38.7 72.06 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.294 179.294 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.7 ptpt -149.31 134.7 9.64 Favored Pre-proline 0 C--N 1.326 -0.422 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 178.672 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.79 166.39 26.43 Favored 'Trans proline' 0 CA--C 1.52 -0.211 0 C-N-CA 121.0 1.133 . . . . 0.0 112.292 178.676 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -164.73 117.59 1.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.125 . . . . 0.0 109.279 178.083 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 7.1 t -98.51 144.8 27.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 108.27 -178.509 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 48.0 t -136.28 148.45 27.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 0.0 109.218 177.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 54.2 m -125.25 164.85 19.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.12 . . . . 0.0 108.25 -179.578 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 44.1 m80 -90.04 -77.82 0.39 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.557 -172.789 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 169.88 169.94 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 110.049 -177.546 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 71.54 44.38 50.23 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.467 1.104 . . . . 0.0 111.02 177.524 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.616 ' CB ' ' HE2' ' A' ' 18' ' ' HIS . 3.5 p90 -162.75 -175.16 4.28 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.509 0.77 . . . . 0.0 111.013 -179.743 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.741 HG22 ' O ' ' A' ' 45' ' ' HIS . 13.7 m -83.56 -145.04 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.575 1.172 . . . . 0.0 109.331 -176.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.557 ' N ' HG23 ' A' ' 39' ' ' VAL . . . -123.05 -121.76 2.7 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.462 1.101 . . . . 0.0 111.079 178.011 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 59.11 -96.79 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 0.769 . . . . 0.0 109.352 -179.563 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 80.3 mtm-85 -148.8 37.59 0.81 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.311 -176.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 58.92 36.96 24.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 108.312 179.206 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 28.8 tt0 -85.84 -28.21 24.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.573 1.17 . . . . 0.0 110.29 -178.914 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' HIS . . . . . 0.741 ' O ' HG22 ' A' ' 39' ' ' VAL . 0.3 OUTLIER -138.21 160.17 40.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.156 . . . . 0.0 109.601 -178.849 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -139.82 119.65 13.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -179.291 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.381 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 38.8 m80 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.588 -0.523 . . . . 0.0 109.588 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.414 ' CG ' ' O ' ' A' ' 5' ' ' PHE . 5.7 t80 -178.83 72.61 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 111.002 -179.409 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 24.0 m120 -153.41 -61.39 0.14 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.105 . . . . 0.0 109.306 -177.062 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -62.6 144.66 55.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 179.15 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 p -144.74 125.84 7.69 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.095 . . . . 0.0 108.297 -178.165 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.8 175.39 7.34 Favored 'Trans proline' 0 CA--C 1.52 -0.199 0 C-N-CA 120.895 1.063 . . . . 0.0 112.318 175.614 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -84.82 -57.73 3.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 -179.235 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.7 t -62.1 112.34 2.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.977 179.631 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.517 ' O ' ' CB ' ' A' ' 13' ' ' THR . 0.0 OUTLIER 68.32 150.79 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.666 -178.563 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.517 ' CB ' ' O ' ' A' ' 12' ' ' HIS . 0.5 OUTLIER 82.18 -34.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 110.376 -177.067 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 21.2 tt0 -89.73 33.74 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.297 174.949 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.413 ' CZ ' ' HA ' ' A' ' 12' ' ' HIS . 18.0 m-85 -79.13 69.16 5.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 110.945 178.872 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -160.85 127.21 4.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 0.0 108.354 -179.908 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 84.0 m-85 -81.64 -28.56 33.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 111.021 179.518 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 61.5 t60 -150.23 71.64 1.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 109.596 178.85 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -162.86 171.42 38.65 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.559 1.162 . . . . 0.0 111.008 179.048 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -74.91 159.04 32.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 0.752 . . . . 0.0 110.409 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 36.5 t -122.94 135.31 54.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 108.263 -178.267 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -154.69 160.76 41.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.272 177.773 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 58.8 t80 -152.24 118.51 5.58 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.506 1.129 . . . . 0.0 110.958 178.751 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.25 118.12 13.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.272 179.093 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 76.9 t -85.68 -25.73 6.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 -175.255 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 73.2 mt-30 -68.71 -33.79 74.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.308 -178.411 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.442 ' O ' ' C ' ' A' ' 28' ' ' ASP . 8.5 mp0 -116.04 9.54 14.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.428 1.08 . . . . 0.0 110.286 -179.368 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.442 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.0 p-10 36.5 66.2 0.41 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.329 -179.647 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.6 144.96 26.64 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 109.35 -179.569 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.72 160.91 47.58 Favored 'Trans proline' 0 CA--C 1.52 -0.203 0 C-N-CA 121.003 1.135 . . . . 0.0 112.289 -178.467 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -161.65 99.85 1.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 178.087 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 6.2 t -106.16 148.85 27.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 108.318 178.67 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 14.6 t -127.94 153.77 37.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.085 . . . . 0.0 109.29 178.225 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 3.6 t -84.28 160.76 20.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 108.285 179.546 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -94.05 8.67 40.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 109.537 -178.113 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.3 t 70.3 146.56 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 110.011 178.816 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 77.26 11.08 85.86 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.518 1.136 . . . . 0.0 110.95 -179.826 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.447 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 7.1 m-85 -132.58 152.69 51.53 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.486 0.757 . . . . 0.0 111.038 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.56 HG12 ' N ' ' A' ' 40' ' ' GLY . 51.0 t -144.04 -92.05 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.132 . . . . 0.0 109.282 -177.069 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.56 ' N ' HG12 ' A' ' 39' ' ' VAL . . . 36.02 -132.64 0.75 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.499 1.124 . . . . 0.0 110.986 -177.447 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -117.81 105.45 11.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 0.732 . . . . 0.0 109.285 176.925 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.8 ttp180 75.37 31.48 0.78 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 -179.697 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 39.7 m 67.87 46.09 1.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 108.254 178.297 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -91.96 -30.86 15.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 110.321 177.719 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' HIS . . . . . 0.447 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 20.9 t60 -98.92 157.19 16.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.546 1.154 . . . . 0.0 109.62 -178.162 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -115.95 105.19 12.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 179.725 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 21.7 t70 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.429 1.081 . . . . 0.0 109.299 -179.808 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 22.7 p-80 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.581 -0.526 . . . . 0.0 109.581 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 15.6 t80 49.05 73.45 0.23 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 111.057 179.053 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 10.4 m120 -108.43 -85.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -178.817 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 t0 -141.28 15.97 2.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.264 179.781 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 68.02 130.71 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 108.333 -179.89 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.79 -178.77 2.12 Favored 'Trans proline' 0 N--CA 1.464 -0.206 0 C-N-CA 120.974 1.116 . . . . 0.0 112.313 179.407 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -67.71 -20.25 65.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.921 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.9 m -49.72 -36.21 24.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 110.042 178.694 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 21.6 m80 -123.08 51.59 1.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.62 179.157 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 11.6 t -62.06 -22.59 65.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.412 -177.559 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -107.0 -103.22 0.35 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.253 178.765 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 59.83 14.11 3.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.982 -176.43 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.1 p -174.83 161.82 3.12 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.505 1.128 . . . . 0.0 108.241 179.11 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -73.58 -53.96 9.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.969 -175.056 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.547 ' CD2' ' CE2' ' A' ' 38' ' ' TYR . 0.6 OUTLIER -164.28 53.83 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.618 -179.852 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -119.56 -166.07 13.22 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.549 1.155 . . . . 0.0 110.981 175.387 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.564 ' CB ' HG22 ' A' ' 33' ' ' VAL . 0.2 OUTLIER -78.94 175.71 10.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 110.429 177.459 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 8.4 t -134.23 149.18 50.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 108.301 -177.559 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 8.7 ptm180 -157.88 150.56 22.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.344 177.923 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' PHE . . . . . 0.424 ' CE2' HG22 ' A' ' 25' ' ' VAL . 5.9 t80 -154.35 108.48 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 111.037 178.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' A' ' 28' ' ' ASP . 0.5 OUTLIER -75.73 90.5 2.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.598 1.186 . . . . 0.0 109.345 -179.811 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.424 HG22 ' CE2' ' A' ' 23' ' ' PHE . 55.1 t -64.81 -27.87 43.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -176.266 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -67.11 -25.8 66.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.152 . . . . 0.0 110.314 -176.382 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 55.9 mm-40 -125.18 8.05 7.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 110.361 -179.872 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ASP . . . . . 0.407 ' N ' ' O ' ' A' ' 24' ' ' LEU . 30.8 t0 44.39 69.5 0.42 Allowed 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.505 1.128 . . . . 0.0 109.34 -177.852 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 87.0 mttt -132.15 89.21 38.3 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.323 -178.918 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.3 Cg_endo -68.8 144.28 58.68 Favored 'Trans proline' 0 CA--C 1.52 -0.221 0 C-N-CA 120.952 1.101 . . . . 0.0 112.284 176.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -168.14 173.07 8.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -129.51 177.78 6.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.575 1.172 . . . . 0.0 108.257 176.755 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.564 HG22 ' CB ' ' A' ' 20' ' ' THR . 0.5 OUTLIER -141.15 157.66 22.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.089 . . . . 0.0 109.269 179.33 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -87.9 157.58 18.93 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 108.265 -174.843 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -101.08 3.63 41.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.687 178.011 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.5 m 75.32 138.68 0.06 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.47 1.107 . . . . 0.0 109.995 178.309 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 111.03 -8.19 29.28 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.421 1.075 . . . . 0.0 111.035 178.514 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' TYR . . . . . 0.547 ' CE2' ' CD2' ' A' ' 18' ' ' HIS . 5.3 p90 -161.71 168.38 23.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.575 0.809 . . . . 0.0 111.013 -178.498 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.553 HG23 ' N ' ' A' ' 40' ' ' GLY . 5.5 m -145.38 -151.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.078 . . . . 0.0 109.278 179.434 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.614 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . 116.31 43.98 0.63 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 172.923 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' A' ' 40' ' ' GLY . . . 80.43 -66.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 0.796 . . . . 0.0 109.334 176.527 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 12.2 ttt180 -110.42 12.73 22.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 110.322 -174.331 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.532 ' HB3' ' CE2' ' A' ' 38' ' ' TYR . 72.7 m 69.66 74.11 0.23 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 108.309 176.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -136.91 -42.51 0.58 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.262 -177.622 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -88.63 135.33 33.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.418 1.073 . . . . 0.0 109.581 -177.498 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -103.67 110.27 22.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.339 -176.737 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 16.2 t0 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 179.818 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.825 ' C ' HG13 ' A' ' 2' ' ' VAL . 6.3 m . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.825 HG13 ' C ' ' A' ' 1' ' ' VAL . 0.9 OUTLIER 71.88 -49.59 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.589 1.181 . . . . 0.0 109.285 -177.416 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.477 ' N ' ' CG2' ' A' ' 2' ' ' VAL . 84.6 p -61.96 133.41 55.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.026 178.373 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 10.5 p-80 -153.27 163.54 39.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.599 -179.497 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.2 p90 -113.25 164.53 13.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.946 -178.784 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 6.6 m120 -161.89 -62.99 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.245 -179.092 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -82.52 94.71 7.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.445 1.09 . . . . 0.0 109.359 177.881 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.56 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER -68.49 -51.45 23.19 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 108.256 -177.416 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' PRO . . . . . 0.56 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.3 Cg_endo -68.79 121.14 8.01 Favored 'Trans proline' 0 CA--C 1.52 -0.198 0 C-N-CA 120.99 1.126 . . . . 0.0 112.274 -172.813 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.476 ' O ' ' CB ' ' A' ' 11' ' ' SER . 46.5 m-20 -155.33 37.51 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 175.881 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.476 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 1.4 m 84.73 -40.17 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.378 1.049 . . . . 0.0 110.037 179.227 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 64.6 m80 -71.15 -10.62 60.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.427 1.079 . . . . 0.0 109.547 -179.537 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 t -73.44 -8.31 55.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.392 178.664 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.2 tp-100 -74.19 -7.33 52.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.327 178.61 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 18.1 m-85 -85.63 1.9 47.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.979 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -134.12 114.29 12.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 108.224 -177.323 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 76.4 t80 -93.25 -43.54 8.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 111.028 -178.831 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 55.8 t-80 -141.23 76.71 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 109.595 -178.612 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -173.96 160.46 30.39 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 177.394 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -54.49 148.71 11.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 0.742 . . . . 0.0 110.36 179.257 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 28.8 t -125.43 125.97 44.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.592 1.182 . . . . 0.0 108.213 -176.69 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 42.4 mtt180 -143.52 121.31 11.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.159 . . . . 0.0 110.328 178.106 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 38.2 t80 -119.05 111.5 18.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 0.0 110.939 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.2 tp -68.08 102.47 1.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 177.65 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 68.1 t -70.8 -60.15 2.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.369 -171.705 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 50.8 mt-30 -50.18 -29.79 10.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 0.0 110.283 -177.241 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.607 ' O ' ' C ' ' A' ' 28' ' ' ASP . 34.8 mt-10 -123.86 63.14 1.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 110.269 172.478 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.607 ' C ' ' O ' ' A' ' 27' ' ' GLU . 2.7 m-20 -24.82 95.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 -175.305 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.484 ' N ' ' O ' ' A' ' 27' ' ' GLU . 52.5 mttm -149.84 114.55 3.45 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.152 . . . . 0.0 109.309 177.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.4 Cg_endo -68.73 145.37 62.99 Favored 'Trans proline' 0 CA--C 1.519 -0.229 0 C-N-CA 120.969 1.113 . . . . 0.0 112.354 178.305 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -161.57 114.82 1.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.6 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 14.2 m -117.51 152.21 35.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 108.355 -178.056 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 45.9 t -125.72 138.09 55.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.288 178.368 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -72.56 155.6 39.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 108.306 -177.514 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -88.03 -86.43 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.539 -176.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.2 t -174.46 156.12 2.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 0.0 109.985 -178.791 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 59.77 36.02 88.41 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.538 1.149 . . . . 0.0 111.043 178.252 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.46 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.5 OUTLIER -137.54 177.57 7.77 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 0.79 . . . . 0.0 111.038 -179.688 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -141.05 176.27 4.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.307 179.918 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 81.0 172.25 45.92 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.522 1.138 . . . . 0.0 110.985 -179.491 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -86.19 -40.49 15.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.602 0.824 . . . . 0.0 109.315 -179.215 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 84.7 mtp180 -82.58 -17.26 45.46 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.627 1.205 . . . . 0.0 110.295 -178.682 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 17.4 m 68.95 50.16 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 108.294 178.679 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -93.2 -27.64 16.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 178.647 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' HIS . . . . . 0.46 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -106.13 146.57 30.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.582 -177.508 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.471 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -114.29 102.9 10.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.426 1.079 . . . . 0.0 109.293 -178.303 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.471 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 3.0 p30 49.22 178.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.431 1.082 . . . . 0.0 109.289 -178.651 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 8.7 tp 61.37 25.41 15.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.529 1.143 . . . . 0.0 109.357 -179.721 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -147.54 49.37 1.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.317 179.633 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.977 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 13.7 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 81.2 t -75.74 -44.39 39.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 109.288 179.902 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 36.4 m -66.67 144.34 56.44 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.571 1.169 . . . . 0.0 110.06 179.528 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -165.87 109.3 0.8 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.535 1.147 . . . . 0.0 109.584 -178.678 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 4.2 t80 42.17 82.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 111.011 -178.734 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 179.31 170.6 0.98 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -177.304 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 60.93 23.2 13.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.233 179.637 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.4 t -52.49 137.48 41.38 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.439 1.087 . . . . 0.0 108.309 -178.701 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.74 176.08 6.43 Favored 'Trans proline' 0 N--CA 1.465 -0.196 0 C-N-CA 121.006 1.137 . . . . 0.0 112.316 176.536 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.562 ' O ' ' CB ' ' A' ' 11' ' ' SER . 23.2 t0 -91.78 69.97 5.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.316 -177.804 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.562 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 3.2 t 97.86 -24.88 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 110.027 167.329 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 41.1 m80 -64.65 -16.83 63.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.599 177.938 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.509 ' OG1' ' N ' ' A' ' 14' ' ' GLN . 0.2 OUTLIER -41.27 -83.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.414 1.071 . . . . 0.0 110.408 178.783 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.532 ' C ' ' CG ' ' A' ' 15' ' ' PHE . 0.1 OUTLIER -110.42 20.06 18.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 110.323 175.67 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.532 ' CG ' ' C ' ' A' ' 14' ' ' GLN . 0.2 OUTLIER 62.49 96.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.967 -179.168 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 2.1 m -129.25 -174.55 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.128 . . . . 0.0 108.343 -172.703 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -136.25 -48.28 0.65 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.469 1.106 . . . . 0.0 111.044 178.718 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 -149.67 82.69 1.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.436 1.085 . . . . 0.0 109.651 -179.021 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -169.25 160.5 33.84 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.11 . . . . 0.0 111.025 175.919 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.401 ' HG1' ' CD2' ' A' ' 35' ' ' HIS . 0.2 OUTLIER -60.43 130.68 47.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 110.362 178.829 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -90.71 139.82 30.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 1.083 . . . . 0.0 108.286 -175.827 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 -146.6 142.73 28.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 174.577 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 14.5 t80 -142.85 102.83 4.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 111.013 177.329 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -69.71 87.26 0.5 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.276 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 73.2 t -58.19 -25.9 28.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.262 -177.301 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 46.3 mt-30 -54.86 -40.46 69.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.307 -176.484 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.2 mt-10 -130.69 16.18 5.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.588 1.18 . . . . 0.0 110.293 -179.328 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.1 t70 47.05 66.59 0.96 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.314 -177.832 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 94.4 mttt -115.87 100.57 53.65 Favored Pre-proline 0 C--N 1.326 -0.415 0 O-C-N 124.458 1.098 . . . . 0.0 109.306 -177.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.78 139.71 44.5 Favored 'Trans proline' 0 N--CA 1.464 -0.247 0 C-N-CA 120.953 1.102 . . . . 0.0 112.35 176.895 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -177.99 137.15 0.18 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.353 179.27 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 8.0 p -128.4 134.96 48.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 108.285 177.213 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 99.4 t -83.15 141.37 14.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 175.817 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 60.6 m -71.85 160.92 31.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.422 1.076 . . . . 0.0 108.308 -176.575 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' HIS . . . . . 0.401 ' CD2' ' HG1' ' A' ' 20' ' ' THR . 0.2 OUTLIER -102.71 -60.2 1.58 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.588 -176.658 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 10.4 m -103.71 53.42 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 110.019 -175.885 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 49.91 29.15 13.36 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.502 1.126 . . . . 0.0 111.026 176.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.45 ' O ' ' C ' ' A' ' 39' ' ' VAL . 24.7 m-85 -57.43 -175.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.757 . . . . 0.0 111.053 178.165 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.45 ' C ' ' O ' ' A' ' 38' ' ' TYR . 22.4 t -38.1 -72.11 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.431 1.082 . . . . 0.0 109.302 -174.605 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 160.28 -59.5 0.31 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.584 1.177 . . . . 0.0 111.047 -179.194 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.66 -87.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 0.783 . . . . 0.0 109.252 -175.3 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 78.6 mtt85 -80.9 -22.09 40.03 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.45 1.094 . . . . 0.0 110.323 -175.915 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 21.5 m 64.03 30.46 13.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.09 . . . . 0.0 108.278 -179.59 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 9.2 pt-20 -79.02 -25.46 43.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.569 1.168 . . . . 0.0 110.263 -178.813 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -123.53 -172.74 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.645 -179.382 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -119.01 121.57 40.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.331 -179.453 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 -53.94 155.18 3.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 179.697 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -79.44 114.08 18.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 179.792 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 21.6 tp -152.32 67.99 0.85 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.261 -179.392 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 109.315 179.948 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 98.7 t . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 76.7 t -71.35 -57.29 7.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.547 1.154 . . . . 0.0 109.338 -179.616 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 49.8 m -76.78 78.76 3.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 110.07 179.123 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 7.4 t-160 -147.43 60.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.577 -178.826 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.0 p90 -144.64 167.76 21.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 177.876 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 34.8 m-80 -144.9 -65.35 0.34 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.451 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -88.5 177.76 6.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.385 177.258 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.43 ' HB3' ' HD3' ' A' ' 9' ' ' PRO . 11.6 t 177.24 -59.28 0.0 OUTLIER Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 108.337 179.398 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' PRO . . . . . 0.43 ' HD3' ' HB3' ' A' ' 8' ' ' CYS . 60.9 Cg_endo -68.79 134.63 30.61 Favored 'Trans proline' 0 CA--C 1.52 -0.183 0 C-N-CA 121.004 1.136 . . . . 0.0 112.292 -177.373 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -103.32 49.37 0.83 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.572 1.17 . . . . 0.0 109.321 176.225 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.4 p 72.75 20.18 3.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.996 -175.844 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 25.2 m80 58.41 88.01 0.07 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.116 . . . . 0.0 109.608 -179.271 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 34.2 p -91.86 -94.23 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.459 -178.717 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 80.0 mt-30 -139.86 44.68 1.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.324 178.226 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -122.73 -57.95 1.7 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 110.985 -178.596 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -150.85 123.83 8.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 108.272 179.509 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 1.3 t80 -102.87 -40.93 6.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.458 1.099 . . . . 0.0 110.962 177.87 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.414 ' CD2' ' O ' ' A' ' 18' ' ' HIS . 46.8 p-80 -127.42 80.06 1.93 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.592 175.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -165.43 136.36 4.15 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.533 1.146 . . . . 0.0 110.967 176.202 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -51.4 110.84 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 110.35 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.2 t -85.38 126.65 33.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.097 . . . . 0.0 108.289 -173.442 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 72.5 mtt-85 -141.81 120.56 12.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 176.653 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 56.3 t80 -125.42 101.32 6.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 111.027 178.464 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.431 ' O ' ' N ' ' A' ' 28' ' ' ASP . 9.1 mp -64.16 99.79 0.29 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 -179.137 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 63.4 t -63.1 -28.52 45.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.137 . . . . 0.0 109.351 -176.075 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.4 pt20 -63.55 -29.26 70.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 110.268 -174.913 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 71.1 mm-40 -128.54 9.8 6.06 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.401 1.063 . . . . 0.0 110.259 -179.189 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 24' ' ' LEU . 9.8 m-20 42.15 50.96 4.46 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.481 1.113 . . . . 0.0 109.256 -176.884 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 36.9 mmtt -110.23 108.76 58.78 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.342 -177.35 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.81 149.39 72.73 Favored 'Trans proline' 0 N--CA 1.464 -0.211 0 C-N-CA 121.012 1.141 . . . . 0.0 112.307 177.532 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -163.88 117.45 1.48 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.233 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.2 m -111.0 149.86 30.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 108.311 178.739 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 2.8 t -126.08 88.01 1.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 109.235 177.165 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 62.9 m -71.46 143.4 50.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 108.295 -174.626 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 2.5 m80 -92.11 134.4 34.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.137 . . . . 0.0 109.667 -177.509 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 77.6 p -57.02 157.88 5.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.958 -177.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 104.16 34.07 3.8 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.52 1.137 . . . . 0.0 111.0 179.685 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 10.2 p90 -157.21 -169.73 3.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 0.791 . . . . 0.0 111.051 178.525 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.575 HG12 ' H ' ' A' ' 40' ' ' GLY . 1.9 t -87.05 -145.81 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.408 -174.776 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.575 ' H ' HG12 ' A' ' 39' ' ' VAL . . . -153.4 113.48 0.58 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.495 1.122 . . . . 0.0 110.987 -176.598 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -173.85 -82.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 0.782 . . . . 0.0 109.327 177.461 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.44 18.85 6.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.168 . . . . 0.0 110.309 170.588 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 6.8 m 59.13 47.88 11.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 108.315 -178.579 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -113.23 -9.65 13.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 110.287 178.52 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -131.18 151.46 51.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.083 . . . . 0.0 109.611 -179.651 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -147.27 123.31 10.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.308 -178.64 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 22.1 t70 -56.94 143.67 36.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 179.169 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -139.36 23.28 2.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.287 -179.311 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -156.12 70.53 0.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.133 . . . . 0.0 109.271 -179.882 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 179.836 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 29.1 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 16.8 m -74.06 -25.91 20.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 109.308 179.653 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 71.43 115.16 0.05 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.565 1.166 . . . . 0.0 110.034 -179.709 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 60.2 t60 -153.71 148.15 26.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.572 -179.723 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -146.34 167.74 22.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 -179.565 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 47.2 t30 -146.33 -55.62 0.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -179.073 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -75.23 -165.02 0.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 178.739 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.428 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER -179.54 -59.33 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 108.263 -175.644 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' PRO . . . . . 0.428 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.4 Cg_endo -68.68 129.54 18.98 Favored 'Trans proline' 0 CA--C 1.519 -0.262 0 C-N-CA 121.023 1.149 . . . . 0.0 112.323 -178.494 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -120.35 15.21 12.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.289 -177.249 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 75.2 p 50.48 61.04 3.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.039 -179.167 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 14.6 m80 65.67 83.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.14 . . . . 0.0 109.639 179.54 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -175.65 114.72 0.13 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 0.0 110.448 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.488 ' HA ' HH11 ' A' ' 42' ' ' ARG . 40.0 mt-30 39.38 49.99 1.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.22 -178.693 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.8 t80 -119.23 174.85 6.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.587 1.179 . . . . 0.0 110.945 -174.173 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.9 p -112.34 165.51 12.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 108.279 -178.735 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 9.6 m-85 -105.55 -20.65 13.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.6 1.188 . . . . 0.0 110.974 177.51 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.807 ' CG ' ' O ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -166.88 69.3 0.1 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.514 1.134 . . . . 0.0 109.592 178.304 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -134.5 -145.64 5.27 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.432 1.083 . . . . 0.0 111.016 172.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -120.58 96.52 5.16 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.461 0.742 . . . . 0.0 110.445 176.433 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 30.5 p -75.62 131.82 40.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 108.304 -171.824 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.95 106.2 3.34 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 174.746 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 82.7 t80 -78.58 103.77 8.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.975 -179.259 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.11 108.93 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.333 177.432 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 12.5 t -78.33 -31.44 16.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 0.0 109.269 -172.793 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 40.4 mt-30 -59.26 -35.04 72.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.359 -174.375 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 14.7 mp0 -123.94 10.92 8.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.432 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 42.3 58.38 3.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 -179.294 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.0 mtpp -125.04 127.03 25.17 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 176.477 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.75 119.25 6.26 Favored 'Trans proline' 0 CA--C 1.52 -0.192 0 C-N-CA 120.962 1.108 . . . . 0.0 112.346 174.892 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -131.79 115.53 16.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.255 -179.541 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 52.7 t -117.16 144.01 45.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 0.0 108.224 -179.599 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.5 t -97.86 146.02 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.352 178.373 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -87.92 154.82 20.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 108.315 -176.722 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 38.1 m170 -108.51 -71.63 0.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.645 -177.116 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 76.7 p -167.4 154.65 8.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.989 -179.778 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 66.04 57.47 10.67 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.541 1.15 . . . . 0.0 111.045 179.622 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.588 ' HH ' ' CG ' ' A' ' 18' ' ' HIS . 22.1 m-85 -142.72 165.38 27.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 0.786 . . . . 0.0 110.998 -178.144 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.462 HG22 ' CA ' ' A' ' 47' ' ' ASP . 57.2 t -79.41 -61.62 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.147 . . . . 0.0 109.328 177.682 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 136.16 67.93 0.06 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.472 1.108 . . . . 0.0 111.032 -179.543 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -154.92 -92.04 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 0.756 . . . . 0.0 109.249 178.925 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ARG . . . . . 0.488 HH11 ' HA ' ' A' ' 14' ' ' GLN . 0.0 OUTLIER -99.95 -10.44 21.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.238 178.041 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 29.5 m 72.84 54.22 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 0.0 108.28 -178.258 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 60.0 tt0 -114.04 -42.59 3.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 110.323 178.398 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.4 t60 -107.09 158.82 16.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.56 -178.216 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.417 ' HA ' ' HA ' ' A' ' 38' ' ' TYR . . . -113.78 102.16 9.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.27 -177.123 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.462 ' CA ' HG22 ' A' ' 39' ' ' VAL . 40.2 t0 59.64 164.34 0.05 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 70.22 145.76 0.06 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.072 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -156.38 71.61 0.72 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -178.803 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -179.882 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.401 ' O ' HG12 ' A' ' 2' ' ' VAL . 26.9 m . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.578 ' O ' HG13 ' A' ' 2' ' ' VAL . 0.5 OUTLIER 70.67 7.17 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.365 179.302 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.3 t 60.84 49.43 6.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 110.029 -178.627 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 12.3 t-160 -77.12 -18.76 57.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.592 179.414 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.419 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.4 OUTLIER -97.61 179.23 4.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 111.025 179.764 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -176.84 176.98 1.39 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -178.821 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 57.93 -159.14 0.27 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 -177.513 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.514 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER 171.48 -54.64 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.36 -175.744 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' PRO . . . . . 0.514 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.4 Cg_endo -68.76 116.3 4.37 Favored 'Trans proline' 0 CA--C 1.519 -0.249 0 C-N-CA 121.003 1.135 . . . . 0.0 112.341 -178.181 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -98.98 -18.6 17.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.122 . . . . 0.0 109.311 -177.861 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.418 ' O ' ' CB ' ' A' ' 12' ' ' HIS . 40.3 m 50.88 78.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 -176.663 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.494 ' O ' ' CB ' ' A' ' 13' ' ' THR . 7.0 t60 79.6 -173.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.579 -175.681 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.494 ' CB ' ' O ' ' A' ' 12' ' ' HIS . 0.5 OUTLIER 83.14 -48.17 0.14 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.371 178.206 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 20.5 mt-30 -158.91 -93.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 177.083 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.6 t80 49.61 -158.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.993 178.694 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -155.88 169.11 25.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 108.265 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -92.85 -40.0 10.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.572 1.17 . . . . 0.0 111.051 -179.805 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -150.9 60.52 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.093 . . . . 0.0 109.612 179.061 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -143.47 155.46 26.09 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.527 1.142 . . . . 0.0 111.01 175.133 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -53.6 139.65 31.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 0.799 . . . . 0.0 110.381 -179.901 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 31.9 p -115.65 121.86 43.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 108.329 -175.929 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 39.3 mtt-85 -143.49 107.11 4.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.338 175.414 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 84.4 t80 -92.63 126.64 37.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 111.003 -177.031 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -80.78 124.35 28.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 177.619 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 75.2 t -90.66 -28.74 4.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 109.239 -179.195 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.5 pt20 -72.14 -25.3 61.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 110.228 -176.699 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 61.0 mm-40 -118.74 -0.71 11.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 110.332 178.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 46.36 46.86 13.86 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 0.0 109.236 -177.783 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.6 mmmt -127.48 125.38 23.86 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 109.37 -176.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.84 129.77 19.22 Favored 'Trans proline' 0 CA--C 1.521 -0.157 0 C-N-CA 120.986 1.124 . . . . 0.0 112.25 176.306 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -130.73 109.39 10.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.378 178.648 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 12.1 t -107.5 141.31 39.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.431 1.082 . . . . 0.0 108.356 -177.752 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 27.4 t -105.34 125.89 60.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.155 . . . . 0.0 109.286 174.068 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.8 t -74.28 160.92 30.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 108.274 -173.766 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -99.97 7.26 44.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.564 1.165 . . . . 0.0 109.639 -178.219 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.7 t 69.76 157.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 110.039 178.396 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 82.02 29.67 37.24 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.555 1.159 . . . . 0.0 110.947 179.871 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 64.0 m-85 -145.52 175.19 10.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 0.786 . . . . 0.0 111.014 -179.898 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 67.2 t -59.17 -50.48 79.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 -178.131 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 113.39 -9.99 24.26 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.104 . . . . 0.0 110.993 178.08 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -55.68 -69.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 0.0 109.316 179.539 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.5 13.52 4.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.466 1.103 . . . . 0.0 110.32 174.411 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 12.1 m 60.53 43.7 12.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 108.295 -178.443 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 35.7 tt0 -111.86 -39.06 4.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 110.337 178.456 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -99.58 161.0 13.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.596 -178.908 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -119.31 111.45 18.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 -176.839 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 34.0 t70 -66.87 -62.96 1.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.16 . . . . 0.0 109.243 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 7.6 mp 47.56 46.08 17.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.259 179.108 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 56.4 tp -141.73 -82.91 0.2 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.432 1.082 . . . . 0.0 109.295 179.205 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.107 . . . . 0.0 109.291 179.752 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.598 ' O ' ' C ' ' A' ' 2' ' ' VAL . 18.4 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.292 -0.632 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.739 HG22 ' N ' ' A' ' 3' ' ' SER . 0.7 OUTLIER 21.12 -92.6 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.304 -178.579 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.739 ' N ' HG22 ' A' ' 2' ' ' VAL . 11.4 t -155.31 -178.77 7.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.988 -178.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 10.5 p-80 -158.62 163.22 37.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.664 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 16.1 p90 -62.66 157.86 19.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 110.989 179.858 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 29.4 m-80 -148.09 -55.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -139.14 144.62 38.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.362 179.407 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 30.7 p -116.11 132.66 23.14 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 0.0 108.242 -178.523 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.79 -97.39 0.01 OUTLIER 'Trans proline' 0 CA--C 1.52 -0.179 0 C-N-CA 120.993 1.129 . . . . 0.0 112.262 179.386 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.4 p30 172.32 42.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.437 1.085 . . . . 0.0 109.318 179.165 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 16.6 m -65.35 160.95 20.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.013 177.791 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.9 m-70 -69.26 86.95 0.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.082 . . . . 0.0 109.568 178.504 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.469 ' O ' ' CB ' ' A' ' 14' ' ' GLN . 7.2 t -138.82 20.24 2.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 110.338 -177.121 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.469 ' CB ' ' O ' ' A' ' 13' ' ' THR . 7.7 mt-30 81.88 -41.33 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 110.316 -174.844 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.3 t80 48.25 -163.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 110.925 174.005 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -147.75 145.64 28.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 108.307 -179.303 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -93.2 -44.92 8.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.385 1.053 . . . . 0.0 110.951 179.032 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -134.24 63.33 1.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.609 179.435 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.3 -176.86 19.62 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.508 1.13 . . . . 0.0 111.003 177.244 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -85.43 103.98 14.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 0.76 . . . . 0.0 110.449 179.355 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 46.0 t -96.82 142.11 29.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 108.284 -178.143 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 23.2 ptt180 -161.75 130.62 4.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 110.333 179.11 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 67.6 t80 -105.16 110.39 22.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.584 1.177 . . . . 0.0 110.967 179.457 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.9 mt -65.27 108.34 1.88 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.326 -178.893 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 74.4 t -75.27 -27.75 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.348 -179.174 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -68.78 -24.18 64.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 110.303 -178.24 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.468 ' O ' ' C ' ' A' ' 28' ' ' ASP . 6.6 tp10 -123.22 9.56 9.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 179.554 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.468 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.0 p-10 35.28 69.39 0.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.596 1.185 . . . . 0.0 109.386 179.35 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.8 141.45 7.63 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 179.299 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.3 Cg_endo -68.76 150.96 74.57 Favored 'Trans proline' 0 N--CA 1.465 -0.191 0 C-N-CA 120.961 1.107 . . . . 0.0 112.322 178.073 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.3 113.07 6.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.601 1.188 . . . . 0.0 109.279 176.212 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 9.9 t -101.54 143.59 31.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 0.0 108.269 -175.361 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 14.0 t -133.87 141.57 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.333 175.603 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 7.9 t -92.87 157.35 16.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 108.325 -176.089 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -86.43 166.23 15.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 109.574 179.614 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 70.3 m -76.68 138.73 40.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.402 1.064 . . . . 0.0 109.993 -178.682 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 63.8 52.58 44.26 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.524 1.14 . . . . 0.0 111.011 178.167 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.553 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.2 OUTLIER -140.79 -179.9 6.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 0.762 . . . . 0.0 111.017 -179.187 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.445 HG22 ' O ' ' A' ' 45' ' ' HIS . 6.1 m -87.74 165.56 2.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 177.185 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.87 -148.17 14.62 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.564 1.165 . . . . 0.0 111.022 -179.145 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 61.06 -95.84 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 0.78 . . . . 0.0 109.319 179.697 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -108.31 -24.69 11.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 110.321 -175.826 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 17.6 m 72.87 54.93 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 108.305 179.862 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -100.29 -16.27 17.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.428 1.08 . . . . 0.0 110.331 179.214 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' HIS . . . . . 0.553 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 1.7 t60 -126.56 162.65 25.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.645 -179.427 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.467 ' HB2' ' CE1' ' A' ' 38' ' ' TYR . . . -115.33 113.55 23.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.086 . . . . 0.0 109.359 -178.36 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 2.5 p-10 -62.39 158.72 16.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.274 179.686 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -75.87 116.2 16.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.424 1.078 . . . . 0.0 109.286 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 1.6 tt -145.41 63.71 1.27 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.343 -179.718 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.969 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 28.9 m . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 7.6 p -165.17 -45.8 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.15 . . . . 0.0 109.275 -179.647 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 71.6 p -67.14 155.67 38.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.045 179.527 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 83.7 t60 -144.35 125.55 14.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.62 179.301 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.407 ' CG ' ' N ' ' A' ' 6' ' ' ASN . 0.9 OUTLIER -155.09 157.89 38.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 111.001 -178.613 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.407 ' N ' ' CG ' ' A' ' 5' ' ' PHE . 17.7 m-80 -133.21 -68.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 109.334 -177.639 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 12.0 m-20 -154.32 154.91 34.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 -178.293 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 17.6 p -94.51 121.81 62.44 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 108.335 -178.782 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.85 -176.22 1.17 Allowed 'Trans proline' 0 CA--C 1.52 -0.221 0 C-N-CA 120.954 1.103 . . . . 0.0 112.323 -176.832 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 28.0 t70 -62.13 -28.47 69.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.0 t -63.36 136.01 57.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.998 177.39 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.548 ' CG ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER 69.96 6.62 5.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.556 -177.773 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.486 ' C ' ' O ' ' A' ' 12' ' ' HIS . 24.7 p 30.86 -105.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.422 -178.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 19.7 mp0 -112.54 -49.49 2.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.299 -178.811 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.1 t80 66.18 18.14 10.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.959 -178.456 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -142.05 127.45 18.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 108.312 178.556 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.2 m-30 -55.72 -43.85 76.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.907 177.322 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.482 ' C ' ' CD2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -160.25 96.2 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.598 176.1 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.621 ' HA2' ' CD2' ' A' ' 35' ' ' HIS . . . -172.37 -166.91 31.68 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.45 1.094 . . . . 0.0 111.024 178.556 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -83.68 160.32 21.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.469 0.747 . . . . 0.0 110.426 -179.934 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 50.8 t -129.54 127.29 40.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 108.289 179.837 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 70.4 mtt85 -142.94 148.49 36.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.265 -178.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 54.5 t80 -136.72 106.31 6.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 110.995 175.129 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.58 119.59 10.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.333 -178.58 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 57.7 t -83.74 -27.29 7.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 -173.788 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -70.04 -26.27 63.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.264 -177.268 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 44.0 mt-10 -118.2 4.33 11.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.264 179.507 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 38.2 t70 40.03 61.13 1.57 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.525 1.141 . . . . 0.0 109.256 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.2 pttp -144.61 146.16 31.15 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -179.38 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.83 167.98 21.6 Favored 'Trans proline' 0 CA--C 1.519 -0.26 0 C-N-CA 121.003 1.136 . . . . 0.0 112.314 178.238 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -164.97 106.68 0.82 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.412 1.07 . . . . 0.0 109.271 179.556 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.6 t -98.16 145.64 26.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 108.343 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 21.5 t -133.33 148.65 30.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 178.887 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 10.4 m -92.07 174.0 7.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 108.297 -178.069 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' HIS . . . . . 0.621 ' CD2' ' HA2' ' A' ' 19' ' ' GLY . 2.4 m170 -109.78 47.31 0.95 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.606 1.191 . . . . 0.0 109.556 -176.239 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 66.69 144.49 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 110.019 174.695 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 57.34 50.88 61.19 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.525 1.141 . . . . 0.0 111.021 178.796 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.428 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.2 OUTLIER -127.06 165.85 18.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.418 0.716 . . . . 0.0 111.012 -176.194 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.612 HG12 ' H ' ' A' ' 40' ' ' GLY . 0.8 OUTLIER -145.37 -165.48 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 109.31 -177.111 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.612 ' H ' HG12 ' A' ' 39' ' ' VAL . . . 77.24 -141.58 26.13 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.54 1.15 . . . . 0.0 110.955 175.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -139.51 132.49 29.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 0.782 . . . . 0.0 109.277 -179.052 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 66.1 mtt85 64.84 21.79 12.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 110.346 -177.526 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 4.4 m 62.55 38.64 12.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 108.31 -178.743 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 79.8 mt-10 -79.73 -24.43 41.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 176.592 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' HIS . . . . . 0.428 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 2.4 t60 -125.4 162.06 25.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.62 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -131.22 174.8 9.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.442 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 -74.51 163.49 27.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 109.361 -179.824 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.606 ' N ' HD13 ' A' ' 48' ' ' LEU . 0.0 OUTLIER -151.47 173.52 14.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.492 1.12 . . . . 0.0 109.273 179.223 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 36.8 mt -129.12 -98.04 0.36 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 179.58 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 179.887 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.588 ' O ' ' N ' ' A' ' 3' ' ' SER . 4.5 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.796 HG22 ' N ' ' A' ' 3' ' ' SER . 0.2 OUTLIER 28.28 -92.14 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 0.0 109.326 -178.111 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.796 ' N ' HG22 ' A' ' 2' ' ' VAL . 50.7 m -52.06 145.9 9.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 110.033 -175.911 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.546 ' CG ' ' O ' ' A' ' 3' ' ' SER . 29.5 p-80 51.46 -175.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.602 179.632 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 41.3 p90 -52.41 147.47 8.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.027 -177.843 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.453 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.3 OUTLIER -147.26 -84.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.059 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ASP . . . . . 0.447 ' C ' ' HD3' ' A' ' 9' ' ' PRO . 0.7 OUTLIER -117.17 9.28 13.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.338 177.848 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.547 ' N ' ' CD ' ' A' ' 9' ' ' PRO . 27.4 p 45.95 46.48 3.22 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 108.301 176.501 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' PRO . . . . . 0.547 ' CD ' ' N ' ' A' ' 8' ' ' CYS . 61.1 Cg_endo -68.79 118.08 5.43 Favored 'Trans proline' 0 CA--C 1.52 -0.205 0 C-N-CA 120.946 1.097 . . . . 0.0 112.304 174.416 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.8 p30 -176.06 30.77 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 173.634 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 13.8 t 54.85 162.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.954 -171.173 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 30.4 m80 47.52 33.51 2.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.661 -176.661 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.416 HG22 ' O ' ' A' ' 8' ' ' CYS . 68.4 p -56.35 -62.5 1.68 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 0.0 110.382 -178.79 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 39.6 mt-30 -47.11 -56.94 5.66 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 110.236 176.652 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 51.95 21.08 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 110.989 177.196 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 65.3 m -153.15 147.55 25.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 0.0 108.3 -177.54 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 54.8 m-85 -65.56 -35.88 82.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 111.021 -179.729 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 7.3 t60 -160.1 94.88 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.654 178.555 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -179.37 149.8 8.96 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.527 1.142 . . . . 0.0 110.959 -178.789 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.476 ' HG1' ' CD2' ' A' ' 35' ' ' HIS . 0.0 OUTLIER -63.11 170.54 2.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 0.748 . . . . 0.0 110.386 178.291 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 22.2 t -122.28 150.96 41.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.346 -179.288 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 71.1 ttt180 -156.23 141.51 17.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.35 175.545 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 72.0 t80 -153.38 96.29 2.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.994 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 28' ' ' ASP . 28.7 tp -60.55 105.49 0.44 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -178.178 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 52.2 t -67.63 -25.49 33.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.607 1.192 . . . . 0.0 109.371 -174.483 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 75.4 mt-30 -62.45 -37.68 86.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.329 -177.19 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 64.0 mm-40 -120.82 7.3 10.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 0.0 110.33 -178.108 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.41 ' N ' ' O ' ' A' ' 24' ' ' LEU . 6.5 m-20 42.63 68.47 0.48 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 -177.831 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 25.3 mtmm -128.75 116.13 19.34 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.585 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.83 162.15 42.59 Favored 'Trans proline' 0 CA--C 1.52 -0.218 0 C-N-CA 121.008 1.138 . . . . 0.0 112.296 177.666 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -172.47 124.53 0.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.126 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 36.9 t -103.94 144.31 31.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 108.336 177.837 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 95.8 t -123.6 135.61 62.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.166 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -95.14 158.58 15.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 108.284 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' HIS . . . . . 0.476 ' CD2' ' HG1' ' A' ' 20' ' ' THR . 47.4 m170 -100.4 -74.04 0.62 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.526 1.142 . . . . 0.0 109.62 -174.84 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 8.8 p -177.71 148.82 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.589 1.18 . . . . 0.0 109.942 -178.857 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 87.81 29.66 20.28 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.529 1.143 . . . . 0.0 110.993 178.565 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 87.6 m-85 -145.66 179.33 7.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 0.767 . . . . 0.0 110.955 179.175 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 2.9 t -139.01 -54.84 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.355 -176.841 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -51.45 156.62 3.23 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.436 1.085 . . . . 0.0 111.046 -179.388 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -65.4 -41.28 93.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.529 0.782 . . . . 0.0 109.286 -179.114 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -82.36 -2.96 54.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.695 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 9.0 m 68.4 25.82 6.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 0.0 108.269 179.18 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 47.9 tt0 -71.48 -41.56 69.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.337 177.636 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 38.6 t60 -90.14 137.54 32.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.621 179.545 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -102.42 46.11 0.94 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -178.117 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 38.6 t0 61.63 162.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.313 -178.57 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -107.73 21.19 17.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 109.309 -179.827 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -147.18 66.04 1.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.501 1.126 . . . . 0.0 109.338 179.442 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 99.4 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 57.0 t -93.28 142.43 13.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 -179.777 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 21.6 m -59.75 136.58 58.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.565 1.166 . . . . 0.0 110.041 -179.869 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 29.3 p-80 -149.01 157.21 43.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.593 -179.779 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 45.6 t80 47.49 70.39 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 -179.469 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -94.62 -157.07 0.54 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.251 -178.467 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -85.47 11.98 9.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -178.92 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 66.64 104.93 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 108.295 177.004 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.73 -175.77 1.02 Allowed 'Trans proline' 0 N--CA 1.464 -0.222 0 C-N-CA 121.011 1.14 . . . . 0.0 112.301 175.117 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.496 ' O ' ' C ' ' A' ' 11' ' ' SER . 1.5 m-20 -47.27 -65.57 0.54 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 109.281 178.108 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.496 ' C ' ' O ' ' A' ' 10' ' ' ASP . 22.0 p 31.64 -98.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.019 179.751 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 10' ' ' ASP . 38.8 m80 -85.56 93.23 8.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.629 -178.619 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 p -88.39 175.5 7.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.356 178.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 38.7 mt-30 52.79 25.81 4.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 110.233 -177.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -102.65 -12.22 17.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 111.009 -179.808 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.9 m -148.32 119.99 8.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 108.298 177.794 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 55.0 t80 -84.69 -27.17 27.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.56 1.162 . . . . 0.0 110.989 -178.538 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 5.9 t-80 -163.21 93.42 0.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.093 . . . . 0.0 109.603 -178.662 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 163.45 -177.17 39.47 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.47 1.106 . . . . 0.0 110.999 175.934 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.432 ' N ' ' O ' ' A' ' 33' ' ' VAL . 0.1 OUTLIER -82.12 175.59 10.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.509 0.77 . . . . 0.0 110.38 179.165 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 42.3 t -140.02 143.76 36.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 108.331 179.561 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 94.0 mtt-85 -144.87 151.43 38.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 1.144 . . . . 0.0 110.296 175.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 34.2 t80 -149.07 106.6 3.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.027 -179.66 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.7 tp -72.59 95.74 1.88 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.252 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 74.3 t -63.9 -23.81 34.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.31 -177.177 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 52.5 mt-30 -55.66 -41.14 73.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 110.329 -177.291 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.7 mt-10 -121.46 8.96 10.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 110.327 -179.442 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 9.7 t70 51.66 41.1 28.64 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.497 1.123 . . . . 0.0 109.339 -178.469 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 90.5 mttt -102.75 112.76 65.95 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.245 -178.509 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 60.9 Cg_endo -68.82 149.1 72.4 Favored 'Trans proline' 0 N--CA 1.464 -0.211 0 C-N-CA 120.976 1.117 . . . . 0.0 112.282 177.091 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -163.65 102.88 0.92 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 178.461 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.8 t -96.76 143.74 27.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 108.278 -177.504 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 20' ' ' THR . 48.9 t -105.91 108.5 25.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 175.697 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -98.61 26.94 5.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 -170.427 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER 53.52 85.35 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.627 1.204 . . . . 0.0 109.619 176.933 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 46.6 t -45.62 141.53 2.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.143 . . . . 0.0 110.064 -177.797 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 130.95 -14.68 5.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.455 1.097 . . . . 0.0 111.067 -179.288 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 7.4 m-85 -87.46 169.38 12.27 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.405 0.709 . . . . 0.0 111.068 -178.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 59.8 t -105.45 -49.83 8.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.287 -174.202 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -49.8 158.52 1.44 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -176.909 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -45.25 -51.34 10.91 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.438 0.728 . . . . 0.0 109.293 -179.606 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -106.42 -76.28 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 110.3 176.879 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 22.8 m -159.65 32.73 0.19 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.418 1.074 . . . . 0.0 108.32 -176.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 37.9 tt0 -78.86 -26.49 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 110.262 179.816 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -134.71 159.98 39.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.597 179.536 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -150.41 132.64 15.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -177.686 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -69.25 155.78 39.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 109.285 178.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 11.2 mp -100.61 15.85 26.74 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -179.046 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 3.6 mp -135.89 -96.34 0.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 109.292 -179.877 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.256 -179.913 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.5 p . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.9 p -82.6 -24.94 8.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 179.418 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.9 m 69.65 149.87 0.08 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 178.749 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -159.26 -166.38 1.8 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.525 178.827 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.484 ' CZ ' ' CD2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.55 154.1 1.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 111.03 -178.097 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 7' ' ' ASP . 1.7 m120 -169.78 -176.14 2.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.029 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ASP . . . . . 0.452 ' O ' ' C ' ' A' ' 8' ' ' CYS . 3.1 m-20 -37.36 103.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.323 175.009 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.572 ' SG ' ' HD3' ' A' ' 9' ' ' PRO . 0.1 OUTLIER -41.21 -63.15 0.85 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 108.31 -168.413 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' PRO . . . . . 0.572 ' HD3' ' SG ' ' A' ' 8' ' ' CYS . 61.0 Cg_endo -68.83 104.73 1.21 Allowed 'Trans proline' 0 N--CA 1.465 -0.179 0 C-N-CA 121.018 1.145 . . . . 0.0 112.244 -173.781 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.446 ' O ' ' CB ' ' A' ' 11' ' ' SER . 65.6 m-20 -147.62 18.41 1.16 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.272 168.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.446 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 0.4 OUTLIER 158.54 132.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.972 -172.486 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 26.7 m80 59.07 29.47 19.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.514 -175.896 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.4 t -80.98 -2.05 46.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.086 . . . . 0.0 110.38 -179.006 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 46.9 mt-30 -94.67 16.48 15.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 110.245 176.725 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 13.1 m-85 -103.56 2.0 32.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 111.07 -179.654 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -145.41 120.2 9.9 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.519 1.137 . . . . 0.0 108.298 -178.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 43.0 m-85 -102.06 -35.32 8.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.097 . . . . 0.0 111.015 -179.009 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -152.88 79.13 1.2 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.636 -179.559 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -171.52 165.19 38.11 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.519 1.137 . . . . 0.0 110.997 176.563 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -51.36 149.22 4.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.379 179.242 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 27.8 p -124.77 128.62 49.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 0.0 108.287 -175.374 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 42.5 mtt180 -146.92 121.06 9.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 178.508 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.5 t80 -146.74 122.76 10.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.988 179.05 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.589 ' N ' HD23 ' A' ' 24' ' ' LEU . 3.2 mt -72.89 -172.6 1.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 177.622 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.5 t -129.83 -56.34 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.464 1.102 . . . . 0.0 109.248 179.134 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 42.4 mm-40 -58.92 -30.03 67.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.341 -178.49 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.444 ' O ' ' C ' ' A' ' 28' ' ' ASP . 2.6 mp0 -110.73 -5.21 15.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 110.255 178.815 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.444 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.9 p-10 36.29 57.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 109.299 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 17.7 mtmm -110.84 110.08 57.26 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.256 -178.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.96 155.59 68.01 Favored 'Trans proline' 0 CA--C 1.52 -0.192 0 C-N-CA 120.971 1.114 . . . . 0.0 112.265 175.891 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -171.19 113.05 0.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.319 179.214 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 18.6 m -118.95 151.31 38.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 108.334 -179.659 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 48.8 t -129.17 141.43 46.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 109.376 178.793 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.3 m -73.67 164.31 26.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 108.341 -176.825 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 6.0 m170 -102.45 32.46 3.57 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.454 1.096 . . . . 0.0 109.677 -177.89 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.5 p 48.21 73.16 0.22 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 109.993 177.201 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 165.02 44.13 0.02 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 176.913 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 -159.5 -179.64 8.1 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.516 0.774 . . . . 0.0 110.965 -177.611 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 44.5 t -68.93 -64.37 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 147.83 -165.94 28.83 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.713 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.73 -88.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 0.748 . . . . 0.0 109.276 -179.705 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 75.9 mtm-85 -96.74 -21.96 17.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.441 1.088 . . . . 0.0 110.316 -176.144 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 72.55 28.57 2.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.268 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 83.6 tt0 -85.35 -41.34 15.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.336 -178.836 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -91.3 147.59 22.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 109.569 -178.158 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -109.02 105.86 15.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.465 1.103 . . . . 0.0 109.254 -177.361 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 32.9 t0 -65.39 162.12 18.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.354 178.38 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -92.21 13.54 18.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.289 -179.374 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 5.0 mp -122.09 -95.98 0.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 179.073 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.445 1.091 . . . . 0.0 109.371 179.254 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 23.5 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 38.7 t 65.62 147.12 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.438 1.086 . . . . 0.0 109.264 -179.754 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 50.6 m -91.54 131.47 36.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.941 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.486 ' O ' ' CD1' ' A' ' 24' ' ' LEU . 20.7 p80 -169.02 -45.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.578 -179.353 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.492 ' CZ ' ' HB2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER 166.08 161.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 110.97 -179.835 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -169.23 -169.61 0.98 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 178.038 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -60.0 171.62 0.93 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.358 179.555 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -139.52 133.14 15.66 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.288 -179.003 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.83 131.99 23.83 Favored 'Trans proline' 0 CA--C 1.52 -0.201 0 C-N-CA 121.017 1.145 . . . . 0.0 112.31 173.901 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.1 p-10 -60.99 -51.68 68.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.023 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 13' ' ' THR . 98.9 p 40.31 34.91 0.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.94 -179.374 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.58 ' O ' HG22 ' A' ' 13' ' ' THR . 26.5 m80 49.44 -95.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.505 1.128 . . . . 0.0 109.52 -177.365 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.58 HG22 ' O ' ' A' ' 12' ' ' HIS . 14.4 t 45.8 23.49 0.16 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 110.413 179.3 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 45.4 mt-30 46.96 55.75 7.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 0.0 110.309 179.591 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -90.6 -154.71 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 111.058 -179.788 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -64.82 104.33 0.83 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 108.319 -177.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 69.6 m-85 -72.7 -34.14 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.549 1.155 . . . . 0.0 110.998 -179.519 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.8 t60 -149.22 81.02 1.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 109.624 -178.777 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -176.09 -152.61 9.72 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 178.442 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.521 ' HG1' ' CD2' ' A' ' 35' ' ' HIS . 0.0 OUTLIER -98.8 161.49 13.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 0.73 . . . . 0.0 110.38 177.662 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -146.93 147.87 31.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 108.315 179.443 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 23.8 ptt180 -164.72 144.04 7.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 -179.255 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 66.1 t80 -116.35 111.15 19.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.986 179.477 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.492 ' HB2' ' CZ ' ' A' ' 5' ' ' PHE . 34.2 tp -65.18 124.23 21.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.244 179.048 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 38.6 t -87.44 -24.56 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.325 -175.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 48.5 mt-30 -59.99 -38.24 82.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.303 -176.722 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 47.6 mt-10 -124.64 14.69 8.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 -178.548 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.4 p-10 39.61 52.8 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 -177.795 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -122.49 134.54 24.95 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 109.252 -178.171 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.88 156.95 63.75 Favored 'Trans proline' 0 CA--C 1.52 -0.193 0 C-N-CA 120.964 1.109 . . . . 0.0 112.292 176.476 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -152.13 129.78 11.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 177.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 44.3 t -111.94 144.09 41.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 108.278 -178.205 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.8 t -132.34 142.99 41.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 176.23 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 8.1 t -114.99 154.11 29.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 108.303 -177.759 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' HIS . . . . . 0.521 ' CD2' ' HG1' ' A' ' 20' ' ' THR . 24.9 m170 -96.67 156.63 16.26 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.523 1.139 . . . . 0.0 109.582 -179.425 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 37.1 t -62.39 139.81 58.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 110.047 -178.846 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 118.22 -16.05 11.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.456 1.098 . . . . 0.0 110.923 178.898 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 68.6 m-85 -107.25 -178.64 3.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 0.751 . . . . 0.0 110.963 -178.75 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.401 ' CG2' ' N ' ' A' ' 47' ' ' ASP . 2.3 t -115.86 -63.19 2.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.416 1.072 . . . . 0.0 109.313 -175.014 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -73.24 165.49 54.8 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.537 1.148 . . . . 0.0 110.993 -175.599 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -72.92 -32.27 65.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 0.735 . . . . 0.0 109.262 179.369 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.81 -16.37 58.39 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.49 1.119 . . . . 0.0 110.256 178.143 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 3.1 m 72.3 29.73 2.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 108.31 177.619 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -72.97 -40.4 65.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 110.248 177.388 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 18.6 t60 -102.12 146.05 28.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.58 1.175 . . . . 0.0 109.605 179.363 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -118.0 107.2 13.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.316 -177.842 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.401 ' N ' ' CG2' ' A' ' 39' ' ' VAL . 6.3 t70 60.25 163.3 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.307 -177.648 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 7.3 tp -101.67 18.73 19.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.303 -179.848 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 7.9 mp 57.4 49.21 13.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 179.822 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.309 -179.858 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 14.5 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 12.6 m -77.53 -30.63 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 179.875 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 53.5 p -69.02 154.9 41.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 109.984 179.803 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.429 ' O ' ' O ' ' A' ' 5' ' ' PHE . 11.2 t-160 -153.85 -56.27 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.092 . . . . 0.0 109.589 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.429 ' O ' ' O ' ' A' ' 4' ' ' HIS . 0.5 OUTLIER 59.66 132.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.996 179.46 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 30.5 m-80 -156.59 132.73 9.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -177.213 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 59.27 -179.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.296 176.503 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -163.39 125.45 1.6 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 108.299 178.492 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.8 179.0 3.46 Favored 'Trans proline' 0 N--CA 1.464 -0.251 0 C-N-CA 121.038 1.159 . . . . 0.0 112.268 172.722 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 21.2 t70 -125.09 -51.38 1.67 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.591 1.182 . . . . 0.0 109.312 -175.677 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.406 ' O ' ' O ' ' A' ' 12' ' ' HIS . 47.0 t -63.6 89.46 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.941 -172.813 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.406 ' O ' ' O ' ' A' ' 11' ' ' SER . 22.4 m80 50.89 96.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.522 1.139 . . . . 0.0 109.527 174.611 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 14' ' ' GLN . 0.5 OUTLIER -150.32 -74.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 1.072 . . . . 0.0 110.445 -178.562 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.475 ' N ' ' OG1' ' A' ' 13' ' ' THR . 1.0 OUTLIER -110.62 -12.59 14.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.302 176.689 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.414 ' O ' ' O ' ' A' ' 14' ' ' GLN . 0.1 OUTLIER 50.45 101.7 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.399 1.062 . . . . 0.0 111.034 175.597 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -166.92 130.27 1.86 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 108.277 173.52 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 81.7 m-85 -93.53 -51.35 4.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 -179.643 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.598 ' HE2' ' CB ' ' A' ' 38' ' ' TYR . 56.8 p-80 -116.54 51.47 0.98 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.569 1.168 . . . . 0.0 109.649 178.755 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.53 123.07 1.81 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.526 1.142 . . . . 0.0 111.038 174.293 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -45.84 106.22 0.07 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.469 0.747 . . . . 0.0 110.336 -178.896 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 18.9 p -66.95 142.98 57.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 108.321 -174.169 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -148.53 141.49 24.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 176.142 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.9 t80 -136.18 103.96 5.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 111.046 179.152 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.414 ' O ' ' N ' ' A' ' 28' ' ' ASP . 0.4 OUTLIER -68.97 97.49 0.86 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 -178.899 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 55.5 t -67.17 -29.78 47.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 109.341 -175.64 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 58.0 mm-40 -66.33 -31.46 72.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.265 -176.065 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 61.2 mm-40 -116.67 4.47 13.11 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.557 1.16 . . . . 0.0 110.246 -179.542 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.414 ' N ' ' O ' ' A' ' 24' ' ' LEU . 33.2 t70 43.13 51.67 5.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -177.668 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.9 mmmt -124.84 128.46 24.87 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -177.772 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.82 161.02 47.3 Favored 'Trans proline' 0 N--CA 1.464 -0.238 0 C-N-CA 120.991 1.127 . . . . 0.0 112.273 177.901 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -165.29 152.59 10.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.379 177.407 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 72.9 m -140.24 143.86 36.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.586 1.179 . . . . 0.0 108.322 177.134 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 44.0 t -114.0 90.49 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.135 . . . . 0.0 109.361 174.89 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 7.7 m -70.31 153.92 42.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 108.268 -172.335 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 5.5 m170 -104.32 136.82 43.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.584 -179.841 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 81.4 p -55.63 153.43 7.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.588 1.18 . . . . 0.0 110.002 -177.133 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 99.84 40.18 3.18 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.507 1.129 . . . . 0.0 111.005 179.058 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.598 ' CB ' ' HE2' ' A' ' 18' ' ' HIS . 2.6 p90 -161.58 -171.3 2.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.51 0.771 . . . . 0.0 111.054 178.746 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 82.1 t -85.06 -84.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -171.078 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 166.33 -132.24 2.58 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 -175.79 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 60.94 -92.87 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 0.751 . . . . 0.0 109.295 -178.262 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -141.43 37.61 1.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.323 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 58.36 32.81 22.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 108.274 -179.2 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -93.16 -21.08 19.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 -178.131 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -131.48 150.43 52.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 109.628 -179.895 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -146.28 118.08 8.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 109.264 -178.352 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 18.4 t0 -60.41 145.55 47.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 109.306 179.296 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.796 HD22 ' O ' ' A' ' 48' ' ' LEU . 0.0 OUTLIER -149.49 19.92 0.93 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 -179.515 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 2.1 tt 59.82 69.46 0.7 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -178.3 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.915 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 57.8 t . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 6.6 t 59.63 22.33 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 44.3 t -80.95 94.11 6.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.451 1.094 . . . . 0.0 110.002 -179.393 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 31.7 t60 70.79 21.55 5.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.164 . . . . 0.0 109.608 179.065 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -119.87 87.15 2.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.44 1.087 . . . . 0.0 110.934 177.486 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -146.11 -165.85 2.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -175.403 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 66.72 24.72 9.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.3 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.421 ' SG ' ' O ' ' A' ' 8' ' ' CYS . 7.7 p -48.39 115.83 4.54 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 108.326 -177.501 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' PRO . . . . . 0.491 ' O ' ' CB ' ' A' ' 10' ' ' ASP . 61.2 Cg_endo -68.8 -170.95 0.36 Allowed 'Trans proline' 0 CA--C 1.52 -0.208 0 C-N-CA 120.929 1.086 . . . . 0.0 112.358 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.491 ' CB ' ' O ' ' A' ' 9' ' ' PRO . 4.7 m-20 81.46 -12.98 0.94 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 179.053 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 15.9 t 41.14 33.8 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 110.018 -179.095 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 15.4 m80 56.67 104.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.583 -179.042 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.403 HG23 ' N ' ' A' ' 14' ' ' GLN . 3.7 t -151.5 -49.04 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.415 1.072 . . . . 0.0 110.395 -179.91 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLN . . . . . 0.403 ' N ' HG23 ' A' ' 13' ' ' THR . 46.7 mt-30 -141.55 61.84 1.47 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.297 -177.918 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 17.1 m-85 -154.98 -52.64 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.13 . . . . 0.0 111.018 179.039 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -156.38 125.28 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 108.307 178.502 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 96.8 m-85 -95.96 -50.19 4.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 110.975 175.598 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.616 ' HE2' ' CB ' ' A' ' 38' ' ' TYR . 53.1 p-80 -109.65 61.41 0.6 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.139 . . . . 0.0 109.59 173.396 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -159.48 160.72 31.62 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.557 1.161 . . . . 0.0 111.01 -179.515 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -74.28 172.02 12.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 0.747 . . . . 0.0 110.32 179.014 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -134.73 158.34 44.38 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.471 1.107 . . . . 0.0 108.251 179.704 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 63.0 ttt180 -166.74 136.43 3.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 110.296 -178.252 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 48.6 t80 -135.14 116.91 15.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 176.508 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 6.7 mp -75.41 117.11 16.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.247 -179.303 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 95.7 t -79.21 -26.39 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.278 -179.411 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -67.11 -28.45 68.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.33 -176.272 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.421 ' O ' ' C ' ' A' ' 28' ' ' ASP . 91.4 mt-10 -125.55 8.13 7.66 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 110.312 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.421 ' C ' ' O ' ' A' ' 27' ' ' GLU . 68.2 m-20 38.7 72.06 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.294 179.294 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.7 ptpt -149.31 134.7 9.64 Favored Pre-proline 0 C--N 1.326 -0.422 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 178.672 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.79 166.39 26.43 Favored 'Trans proline' 0 CA--C 1.52 -0.211 0 C-N-CA 121.0 1.133 . . . . 0.0 112.292 178.676 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -164.73 117.59 1.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.125 . . . . 0.0 109.279 178.083 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 7.1 t -98.51 144.8 27.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 108.27 -178.509 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 48.0 t -136.28 148.45 27.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 0.0 109.218 177.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 54.2 m -125.25 164.85 19.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.12 . . . . 0.0 108.25 -179.578 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 44.1 m80 -90.04 -77.82 0.39 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.557 -172.789 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 169.88 169.94 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 110.049 -177.546 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 71.54 44.38 50.23 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.467 1.104 . . . . 0.0 111.02 177.524 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.616 ' CB ' ' HE2' ' A' ' 18' ' ' HIS . 3.5 p90 -162.75 -175.16 4.28 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.509 0.77 . . . . 0.0 111.013 -179.743 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.741 HG22 ' O ' ' A' ' 45' ' ' HIS . 13.7 m -83.56 -145.04 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.575 1.172 . . . . 0.0 109.331 -176.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.557 ' N ' HG23 ' A' ' 39' ' ' VAL . . . -123.05 -121.76 2.7 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.462 1.101 . . . . 0.0 111.079 178.011 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 59.11 -96.79 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 0.769 . . . . 0.0 109.352 -179.563 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 80.3 mtm-85 -148.8 37.59 0.81 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.311 -176.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 58.92 36.96 24.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 108.312 179.206 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 28.8 tt0 -85.84 -28.21 24.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.573 1.17 . . . . 0.0 110.29 -178.914 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' HIS . . . . . 0.741 ' O ' HG22 ' A' ' 39' ' ' VAL . 0.3 OUTLIER -138.21 160.17 40.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.156 . . . . 0.0 109.601 -178.849 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -139.82 119.65 13.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -179.291 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -93.68 22.67 5.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.381 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 65.06 -166.74 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 109.322 -179.726 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 8.4 mp -82.38 -87.77 0.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 109.248 179.843 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.209 179.619 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 12.6 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -143.43 -55.11 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 179.898 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 67.31 161.16 0.17 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.473 1.108 . . . . 0.0 110.037 -179.243 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 38.8 m80 50.64 46.13 26.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.133 . . . . 0.0 109.588 -179.563 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.414 ' CG ' ' O ' ' A' ' 5' ' ' PHE . 5.7 t80 -178.83 72.61 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 111.002 -179.409 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 24.0 m120 -153.41 -61.39 0.14 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.105 . . . . 0.0 109.306 -177.062 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -62.6 144.66 55.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 179.15 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 p -144.74 125.84 7.69 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.095 . . . . 0.0 108.297 -178.165 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.8 175.39 7.34 Favored 'Trans proline' 0 CA--C 1.52 -0.199 0 C-N-CA 120.895 1.063 . . . . 0.0 112.318 175.614 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -84.82 -57.73 3.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 -179.235 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.7 t -62.1 112.34 2.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.977 179.631 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.517 ' O ' ' CB ' ' A' ' 13' ' ' THR . 0.0 OUTLIER 68.32 150.79 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.666 -178.563 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.517 ' CB ' ' O ' ' A' ' 12' ' ' HIS . 0.5 OUTLIER 82.18 -34.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 110.376 -177.067 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 21.2 tt0 -89.73 33.74 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.297 174.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.413 ' CZ ' ' HA ' ' A' ' 12' ' ' HIS . 18.0 m-85 -79.13 69.16 5.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 110.945 178.872 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -160.85 127.21 4.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 0.0 108.354 -179.908 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 84.0 m-85 -81.64 -28.56 33.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 111.021 179.518 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 61.5 t60 -150.23 71.64 1.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 109.596 178.85 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -162.86 171.42 38.65 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.559 1.162 . . . . 0.0 111.008 179.048 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -74.91 159.04 32.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 0.752 . . . . 0.0 110.409 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 36.5 t -122.94 135.31 54.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 108.263 -178.267 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -154.69 160.76 41.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.272 177.773 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 58.8 t80 -152.24 118.51 5.58 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.506 1.129 . . . . 0.0 110.958 178.751 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.25 118.12 13.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.272 179.093 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 76.9 t -85.68 -25.73 6.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 -175.255 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 73.2 mt-30 -68.71 -33.79 74.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.308 -178.411 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.442 ' O ' ' C ' ' A' ' 28' ' ' ASP . 8.5 mp0 -116.04 9.54 14.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.428 1.08 . . . . 0.0 110.286 -179.368 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.442 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.0 p-10 36.5 66.2 0.41 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.329 -179.647 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.6 144.96 26.64 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 109.35 -179.569 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.72 160.91 47.58 Favored 'Trans proline' 0 CA--C 1.52 -0.203 0 C-N-CA 121.003 1.135 . . . . 0.0 112.289 -178.467 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -161.65 99.85 1.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 178.087 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 6.2 t -106.16 148.85 27.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 108.318 178.67 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 14.6 t -127.94 153.77 37.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.085 . . . . 0.0 109.29 178.225 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 3.6 t -84.28 160.76 20.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 108.285 179.546 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -94.05 8.67 40.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 109.537 -178.113 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.3 t 70.3 146.56 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 110.011 178.816 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 77.26 11.08 85.86 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.518 1.136 . . . . 0.0 110.95 -179.826 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.447 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 7.1 m-85 -132.58 152.69 51.53 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.486 0.757 . . . . 0.0 111.038 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.56 HG12 ' N ' ' A' ' 40' ' ' GLY . 51.0 t -144.04 -92.05 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.132 . . . . 0.0 109.282 -177.069 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.56 ' N ' HG12 ' A' ' 39' ' ' VAL . . . 36.02 -132.64 0.75 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.499 1.124 . . . . 0.0 110.986 -177.447 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -117.81 105.45 11.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 0.732 . . . . 0.0 109.285 176.925 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.8 ttp180 75.37 31.48 0.78 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 -179.697 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 39.7 m 67.87 46.09 1.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 108.254 178.297 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -91.96 -30.86 15.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 110.321 177.719 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' HIS . . . . . 0.447 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 20.9 t60 -98.92 157.19 16.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.546 1.154 . . . . 0.0 109.62 -178.162 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -115.95 105.19 12.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 179.725 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 21.7 t70 -67.15 146.13 54.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.429 1.081 . . . . 0.0 109.299 -179.808 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 8.5 tp 70.35 140.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.35 -179.779 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -138.33 -96.08 0.19 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 179.836 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.413 1.07 . . . . 0.0 109.383 179.727 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 13.4 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 61.1 t -84.73 143.46 11.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.476 1.11 . . . . 0.0 109.253 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.0 p -60.04 145.19 47.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.993 -179.561 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 22.7 p-80 -154.01 154.63 34.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.581 -179.641 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 15.6 t80 49.05 73.45 0.23 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 111.057 179.053 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 10.4 m120 -108.43 -85.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -178.817 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 t0 -141.28 15.97 2.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.264 179.781 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 68.02 130.71 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 108.333 -179.89 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.79 -178.77 2.12 Favored 'Trans proline' 0 N--CA 1.464 -0.206 0 C-N-CA 120.974 1.116 . . . . 0.0 112.313 179.407 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -67.71 -20.25 65.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.921 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.9 m -49.72 -36.21 24.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 110.042 178.694 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 21.6 m80 -123.08 51.59 1.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.62 179.157 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 11.6 t -62.06 -22.59 65.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.412 -177.559 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -107.0 -103.22 0.35 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.253 178.765 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 59.83 14.11 3.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.982 -176.43 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.1 p -174.83 161.82 3.12 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.505 1.128 . . . . 0.0 108.241 179.11 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -73.58 -53.96 9.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.969 -175.056 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.547 ' CD2' ' CE2' ' A' ' 38' ' ' TYR . 0.6 OUTLIER -164.28 53.83 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.618 -179.852 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -119.56 -166.07 13.22 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.549 1.155 . . . . 0.0 110.981 175.387 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.564 ' CB ' HG22 ' A' ' 33' ' ' VAL . 0.2 OUTLIER -78.94 175.71 10.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 110.429 177.459 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 8.4 t -134.23 149.18 50.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 108.301 -177.559 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 8.7 ptm180 -157.88 150.56 22.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.344 177.923 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.424 ' CE2' HG22 ' A' ' 25' ' ' VAL . 5.9 t80 -154.35 108.48 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 111.037 178.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' A' ' 28' ' ' ASP . 0.5 OUTLIER -75.73 90.5 2.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.598 1.186 . . . . 0.0 109.345 -179.811 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.424 HG22 ' CE2' ' A' ' 23' ' ' PHE . 55.1 t -64.81 -27.87 43.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -176.266 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -67.11 -25.8 66.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.152 . . . . 0.0 110.314 -176.382 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 55.9 mm-40 -125.18 8.05 7.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 110.361 -179.872 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ASP . . . . . 0.407 ' N ' ' O ' ' A' ' 24' ' ' LEU . 30.8 t0 44.39 69.5 0.42 Allowed 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.505 1.128 . . . . 0.0 109.34 -177.852 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 87.0 mttt -132.15 89.21 38.3 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.323 -178.918 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.3 Cg_endo -68.8 144.28 58.68 Favored 'Trans proline' 0 CA--C 1.52 -0.221 0 C-N-CA 120.952 1.101 . . . . 0.0 112.284 176.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -168.14 173.07 8.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -129.51 177.78 6.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.575 1.172 . . . . 0.0 108.257 176.755 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.564 HG22 ' CB ' ' A' ' 20' ' ' THR . 0.5 OUTLIER -141.15 157.66 22.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.089 . . . . 0.0 109.269 179.33 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -87.9 157.58 18.93 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 108.265 -174.843 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -101.08 3.63 41.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.687 178.011 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.5 m 75.32 138.68 0.06 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.47 1.107 . . . . 0.0 109.995 178.309 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 111.03 -8.19 29.28 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.421 1.075 . . . . 0.0 111.035 178.514 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' TYR . . . . . 0.547 ' CE2' ' CD2' ' A' ' 18' ' ' HIS . 5.3 p90 -161.71 168.38 23.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.575 0.809 . . . . 0.0 111.013 -178.498 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.553 HG23 ' N ' ' A' ' 40' ' ' GLY . 5.5 m -145.38 -151.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.078 . . . . 0.0 109.278 179.434 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.614 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . 116.31 43.98 0.63 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 172.923 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' A' ' 40' ' ' GLY . . . 80.43 -66.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 0.796 . . . . 0.0 109.334 176.527 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 12.2 ttt180 -110.42 12.73 22.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 110.322 -174.331 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.532 ' HB3' ' CE2' ' A' ' 38' ' ' TYR . 72.7 m 69.66 74.11 0.23 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 108.309 176.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -136.91 -42.51 0.58 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.262 -177.622 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -88.63 135.33 33.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.418 1.073 . . . . 0.0 109.581 -177.498 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -103.67 110.27 22.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.339 -176.737 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 16.2 t0 -52.71 146.16 10.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 179.818 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 4.2 mp -117.45 -59.72 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 179.872 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -156.44 60.9 0.55 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.598 1.186 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.607 1.192 . . . . 0.0 109.319 179.957 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 10.5 p-80 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.599 -0.519 . . . . 0.0 109.599 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.2 p90 -113.25 164.53 13.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.946 -178.784 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 6.6 m120 -161.89 -62.99 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.245 -179.092 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -82.52 94.71 7.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.445 1.09 . . . . 0.0 109.359 177.881 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.56 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER -68.49 -51.45 23.19 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 108.256 -177.416 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . 0.56 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.3 Cg_endo -68.79 121.14 8.01 Favored 'Trans proline' 0 CA--C 1.52 -0.198 0 C-N-CA 120.99 1.126 . . . . 0.0 112.274 -172.813 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.476 ' O ' ' CB ' ' A' ' 11' ' ' SER . 46.5 m-20 -155.33 37.51 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 175.881 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.476 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 1.4 m 84.73 -40.17 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.378 1.049 . . . . 0.0 110.037 179.227 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 64.6 m80 -71.15 -10.62 60.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.427 1.079 . . . . 0.0 109.547 -179.537 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 t -73.44 -8.31 55.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.392 178.664 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.2 tp-100 -74.19 -7.33 52.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.327 178.61 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 18.1 m-85 -85.63 1.9 47.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.979 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -134.12 114.29 12.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 108.224 -177.323 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 76.4 t80 -93.25 -43.54 8.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 111.028 -178.831 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 51.2 t60 -141.23 76.71 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 109.595 -178.612 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -173.96 160.46 30.39 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 177.394 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -54.49 148.71 11.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 0.742 . . . . 0.0 110.36 179.257 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 28.8 t -125.43 125.97 44.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.592 1.182 . . . . 0.0 108.213 -176.69 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 42.4 mtt180 -143.52 121.31 11.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.159 . . . . 0.0 110.328 178.106 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 38.2 t80 -119.05 111.5 18.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 0.0 110.939 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.2 tp -68.08 102.47 1.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 177.65 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 68.1 t -70.8 -60.15 2.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.369 -171.705 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 50.8 mt-30 -50.18 -29.79 10.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 0.0 110.283 -177.241 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.607 ' O ' ' C ' ' A' ' 28' ' ' ASP . 34.8 mt-10 -123.86 63.14 1.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 110.269 172.478 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.607 ' C ' ' O ' ' A' ' 27' ' ' GLU . 2.7 m-20 -24.82 95.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 -175.305 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . 0.484 ' N ' ' O ' ' A' ' 27' ' ' GLU . 52.5 mttm -149.84 114.55 3.45 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.152 . . . . 0.0 109.309 177.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.4 Cg_endo -68.73 145.37 62.99 Favored 'Trans proline' 0 CA--C 1.519 -0.229 0 C-N-CA 120.969 1.113 . . . . 0.0 112.354 178.305 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -161.57 114.82 1.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.6 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 14.2 m -117.51 152.21 35.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 108.355 -178.056 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 45.9 t -125.72 138.09 55.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.288 178.368 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -72.56 155.6 39.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 108.306 -177.514 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -88.03 -86.43 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.539 -176.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.2 t -174.46 156.12 2.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 0.0 109.985 -178.791 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 59.77 36.02 88.41 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.538 1.149 . . . . 0.0 111.043 178.252 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.46 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.5 OUTLIER -137.54 177.57 7.77 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 0.79 . . . . 0.0 111.038 -179.688 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -141.05 176.27 4.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.307 179.918 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 81.0 172.25 45.92 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.522 1.138 . . . . 0.0 110.985 -179.491 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -86.19 -40.49 15.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.602 0.824 . . . . 0.0 109.315 -179.215 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 84.7 mtp180 -82.58 -17.26 45.46 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.627 1.205 . . . . 0.0 110.295 -178.682 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 17.4 m 68.95 50.16 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 108.294 178.679 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -93.2 -27.64 16.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 178.647 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . 0.46 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -106.13 146.57 30.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.582 -177.508 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.471 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -114.29 102.9 10.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.426 1.079 . . . . 0.0 109.293 -178.303 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.471 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 3.0 p30 . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.431 1.082 . . . . 0.0 109.289 -178.651 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.584 -0.524 . . . . 0.0 109.584 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 4.2 t80 42.17 82.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 111.011 -178.734 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 179.31 170.6 0.98 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -177.304 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 60.93 23.2 13.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.233 179.637 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.4 t -52.49 137.48 41.38 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.439 1.087 . . . . 0.0 108.309 -178.701 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.74 176.08 6.43 Favored 'Trans proline' 0 N--CA 1.465 -0.196 0 C-N-CA 121.006 1.137 . . . . 0.0 112.316 176.536 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.562 ' O ' ' CB ' ' A' ' 11' ' ' SER . 23.2 t0 -91.78 69.97 5.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.316 -177.804 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.562 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 3.2 t 97.86 -24.88 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 110.027 167.329 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 41.1 m80 -64.65 -16.83 63.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.599 177.938 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.509 ' OG1' ' N ' ' A' ' 14' ' ' GLN . 0.2 OUTLIER -41.27 -83.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.414 1.071 . . . . 0.0 110.408 178.783 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.532 ' C ' ' CG ' ' A' ' 15' ' ' PHE . 0.1 OUTLIER -110.42 20.06 18.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 110.323 175.67 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.532 ' CG ' ' C ' ' A' ' 14' ' ' GLN . 0.2 OUTLIER 62.49 96.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.967 -179.168 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 2.1 m -129.25 -174.55 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.128 . . . . 0.0 108.343 -172.703 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -136.25 -48.28 0.65 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.469 1.106 . . . . 0.0 111.044 178.718 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 4.5 t-160 -149.67 82.69 1.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.436 1.085 . . . . 0.0 109.651 -179.021 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -169.25 160.5 33.84 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.11 . . . . 0.0 111.025 175.919 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.43 130.68 47.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 110.362 178.829 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -90.71 139.82 30.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 1.083 . . . . 0.0 108.286 -175.827 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 -146.6 142.73 28.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 174.577 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 14.5 t80 -142.85 102.83 4.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 111.013 177.329 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -69.71 87.26 0.5 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.276 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 73.2 t -58.19 -25.9 28.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.262 -177.301 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 46.3 mt-30 -54.86 -40.46 69.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.307 -176.484 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.2 mt-10 -130.69 16.18 5.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.588 1.18 . . . . 0.0 110.293 -179.328 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.1 t70 47.05 66.59 0.96 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.314 -177.832 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 94.4 mttt -115.87 100.57 53.65 Favored Pre-proline 0 C--N 1.326 -0.415 0 O-C-N 124.458 1.098 . . . . 0.0 109.306 -177.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.78 139.71 44.5 Favored 'Trans proline' 0 N--CA 1.464 -0.247 0 C-N-CA 120.953 1.102 . . . . 0.0 112.35 176.895 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -177.99 137.15 0.18 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.353 179.27 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 8.0 p -128.4 134.96 48.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 108.285 177.213 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 99.4 t -83.15 141.37 14.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 175.817 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 60.6 m -71.85 160.92 31.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.422 1.076 . . . . 0.0 108.308 -176.575 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -102.71 -60.2 1.58 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.588 -176.658 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 10.4 m -103.71 53.42 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 110.019 -175.885 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 49.91 29.15 13.36 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.502 1.126 . . . . 0.0 111.026 176.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.45 ' O ' ' C ' ' A' ' 39' ' ' VAL . 24.7 m-85 -57.43 -175.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.757 . . . . 0.0 111.053 178.165 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.45 ' C ' ' O ' ' A' ' 38' ' ' TYR . 22.4 t -38.1 -72.11 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.431 1.082 . . . . 0.0 109.302 -174.605 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 160.28 -59.5 0.31 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.584 1.177 . . . . 0.0 111.047 -179.194 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.66 -87.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 0.783 . . . . 0.0 109.252 -175.3 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 78.6 mtt85 -80.9 -22.09 40.03 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.45 1.094 . . . . 0.0 110.323 -175.915 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 21.5 m 64.03 30.46 13.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.09 . . . . 0.0 108.278 -179.59 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 9.2 pt-20 -79.02 -25.46 43.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.569 1.168 . . . . 0.0 110.263 -178.813 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -123.53 -172.74 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.645 -179.382 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -119.01 121.57 40.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.331 -179.453 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 179.697 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 7.4 t-160 . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.577 -0.527 . . . . 0.0 109.577 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.0 p90 -144.64 167.76 21.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 177.876 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 34.8 m-80 -144.9 -65.35 0.34 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.451 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -88.5 177.76 6.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.385 177.258 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.43 ' HB3' ' HD3' ' A' ' 9' ' ' PRO . 11.6 t 177.24 -59.28 0.0 OUTLIER Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 108.337 179.398 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . 0.43 ' HD3' ' HB3' ' A' ' 8' ' ' CYS . 60.9 Cg_endo -68.79 134.63 30.61 Favored 'Trans proline' 0 CA--C 1.52 -0.183 0 C-N-CA 121.004 1.136 . . . . 0.0 112.292 -177.373 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -103.32 49.37 0.83 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.572 1.17 . . . . 0.0 109.321 176.225 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.4 p 72.75 20.18 3.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.996 -175.844 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 25.2 m80 58.41 88.01 0.07 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.116 . . . . 0.0 109.608 -179.271 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 34.2 p -91.86 -94.23 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.459 -178.717 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 80.0 mt-30 -139.86 44.68 1.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.324 178.226 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -122.73 -57.95 1.7 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 110.985 -178.596 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -150.85 123.83 8.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 108.272 179.509 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 1.3 t80 -102.87 -40.93 6.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.458 1.099 . . . . 0.0 110.962 177.87 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.414 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 46.8 p-80 -127.42 80.06 1.93 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.592 175.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -165.43 136.36 4.15 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.533 1.146 . . . . 0.0 110.967 176.202 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -51.4 110.84 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 110.35 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.2 t -85.38 126.65 33.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.097 . . . . 0.0 108.289 -173.442 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 72.5 mtt-85 -141.81 120.56 12.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 176.653 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 56.3 t80 -125.42 101.32 6.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 111.027 178.464 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.431 ' O ' ' N ' ' A' ' 28' ' ' ASP . 9.1 mp -64.16 99.79 0.29 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 -179.137 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 63.4 t -63.1 -28.52 45.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.137 . . . . 0.0 109.351 -176.075 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.4 pt20 -63.55 -29.26 70.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 110.268 -174.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 71.1 mm-40 -128.54 9.8 6.06 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.401 1.063 . . . . 0.0 110.259 -179.189 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 24' ' ' LEU . 9.8 m-20 42.15 50.96 4.46 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.481 1.113 . . . . 0.0 109.256 -176.884 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 36.9 mmtt -110.23 108.76 58.78 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.342 -177.35 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.81 149.39 72.73 Favored 'Trans proline' 0 N--CA 1.464 -0.211 0 C-N-CA 121.012 1.141 . . . . 0.0 112.307 177.532 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -163.88 117.45 1.48 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.233 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.2 m -111.0 149.86 30.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 108.311 178.739 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 2.8 t -126.08 88.01 1.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 109.235 177.165 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 62.9 m -71.46 143.4 50.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 108.295 -174.626 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -92.11 134.4 34.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.137 . . . . 0.0 109.667 -177.509 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 77.6 p -57.02 157.88 5.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.958 -177.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 104.16 34.07 3.8 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.52 1.137 . . . . 0.0 111.0 179.685 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 10.2 p90 -157.21 -169.73 3.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 0.791 . . . . 0.0 111.051 178.525 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.575 HG12 ' H ' ' A' ' 40' ' ' GLY . 1.9 t -87.05 -145.81 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.408 -174.776 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.575 ' H ' HG12 ' A' ' 39' ' ' VAL . . . -153.4 113.48 0.58 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.495 1.122 . . . . 0.0 110.987 -176.598 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -173.85 -82.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 0.782 . . . . 0.0 109.327 177.461 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.44 18.85 6.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.168 . . . . 0.0 110.309 170.588 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 6.8 m 59.13 47.88 11.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 108.315 -178.579 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -113.23 -9.65 13.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 110.287 178.52 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -131.18 151.46 51.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.083 . . . . 0.0 109.611 -179.651 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -147.27 123.31 10.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.308 -178.64 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 22.1 t70 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 179.169 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 60.2 t60 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.572 -0.529 . . . . 0.0 109.572 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -146.34 167.74 22.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 -179.565 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 47.2 t30 -146.33 -55.62 0.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -179.073 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -75.23 -165.02 0.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 178.739 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.428 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER -179.54 -59.33 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 108.263 -175.644 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . 0.428 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.4 Cg_endo -68.68 129.54 18.98 Favored 'Trans proline' 0 CA--C 1.519 -0.262 0 C-N-CA 121.023 1.149 . . . . 0.0 112.323 -178.494 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -120.35 15.21 12.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.289 -177.249 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 75.2 p 50.48 61.04 3.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.039 -179.167 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 14.6 m80 65.67 83.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.14 . . . . 0.0 109.639 179.54 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -175.65 114.72 0.13 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 0.0 110.448 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.488 ' HA ' HH11 ' A' ' 42' ' ' ARG . 40.0 mt-30 39.38 49.99 1.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.22 -178.693 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.8 t80 -119.23 174.85 6.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.587 1.179 . . . . 0.0 110.945 -174.173 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.9 p -112.34 165.51 12.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 108.279 -178.735 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 9.6 m-85 -105.55 -20.65 13.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.6 1.188 . . . . 0.0 110.974 177.51 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.807 ' O ' ' CG ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -166.88 69.3 0.1 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.514 1.134 . . . . 0.0 109.592 178.304 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -134.5 -145.64 5.27 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.432 1.083 . . . . 0.0 111.016 172.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -120.58 96.52 5.16 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.461 0.742 . . . . 0.0 110.445 176.433 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 30.5 p -75.62 131.82 40.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 108.304 -171.824 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.95 106.2 3.34 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 174.746 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 82.7 t80 -78.58 103.77 8.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.975 -179.259 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.11 108.93 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.333 177.432 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 12.5 t -78.33 -31.44 16.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 0.0 109.269 -172.793 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 40.4 mt-30 -59.26 -35.04 72.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.359 -174.375 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 14.7 mp0 -123.94 10.92 8.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.432 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 42.3 58.38 3.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 -179.294 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.0 mtpp -125.04 127.03 25.17 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 176.477 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.75 119.25 6.26 Favored 'Trans proline' 0 CA--C 1.52 -0.192 0 C-N-CA 120.962 1.108 . . . . 0.0 112.346 174.892 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -131.79 115.53 16.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.255 -179.541 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 52.7 t -117.16 144.01 45.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 0.0 108.224 -179.599 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.5 t -97.86 146.02 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.352 178.373 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -87.92 154.82 20.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 108.315 -176.722 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 38.1 m170 -108.51 -71.63 0.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.645 -177.116 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 76.7 p -167.4 154.65 8.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.989 -179.778 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 66.04 57.47 10.67 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.541 1.15 . . . . 0.0 111.045 179.622 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.556 ' OH ' ' CD2' ' A' ' 18' ' ' HIS . 22.1 m-85 -142.72 165.38 27.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 0.786 . . . . 0.0 110.998 -178.144 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.462 HG22 ' CA ' ' A' ' 47' ' ' ASP . 57.2 t -79.41 -61.62 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.147 . . . . 0.0 109.328 177.682 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 136.16 67.93 0.06 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.472 1.108 . . . . 0.0 111.032 -179.543 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -154.92 -92.04 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 0.756 . . . . 0.0 109.249 178.925 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . 0.488 HH11 ' HA ' ' A' ' 14' ' ' GLN . 0.0 OUTLIER -99.95 -10.44 21.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.238 178.041 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 29.5 m 72.84 54.22 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 0.0 108.28 -178.258 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 60.0 tt0 -114.04 -42.59 3.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 110.323 178.398 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.4 t60 -107.09 158.82 16.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.56 -178.216 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.417 ' HA ' ' HA ' ' A' ' 38' ' ' TYR . . . -113.78 102.16 9.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.27 -177.123 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.462 ' CA ' HG22 ' A' ' 39' ' ' VAL . 40.2 t0 . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 12.3 t-160 . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.592 -0.521 . . . . 0.0 109.592 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.419 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.4 OUTLIER -97.61 179.23 4.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 111.025 179.764 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -176.84 176.98 1.39 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -178.821 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 57.93 -159.14 0.27 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 -177.513 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.514 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER 171.48 -54.64 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.36 -175.744 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . 0.514 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.4 Cg_endo -68.76 116.3 4.37 Favored 'Trans proline' 0 CA--C 1.519 -0.249 0 C-N-CA 121.003 1.135 . . . . 0.0 112.341 -178.181 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -98.98 -18.6 17.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.122 . . . . 0.0 109.311 -177.861 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.418 ' O ' ' CB ' ' A' ' 12' ' ' HIS . 40.3 m 50.88 78.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 -176.663 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.494 ' O ' ' CB ' ' A' ' 13' ' ' THR . 7.0 t60 79.6 -173.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.579 -175.681 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.494 ' CB ' ' O ' ' A' ' 12' ' ' HIS . 0.5 OUTLIER 83.14 -48.17 0.14 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.371 178.206 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 20.5 mt-30 -158.91 -93.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 177.083 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.6 t80 49.61 -158.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.993 178.694 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -155.88 169.11 25.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 108.265 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -92.85 -40.0 10.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.572 1.17 . . . . 0.0 111.051 -179.805 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -150.9 60.52 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.093 . . . . 0.0 109.612 179.061 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -143.47 155.46 26.09 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.527 1.142 . . . . 0.0 111.01 175.133 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -53.6 139.65 31.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 0.799 . . . . 0.0 110.381 -179.901 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 31.9 p -115.65 121.86 43.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 108.329 -175.929 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 39.3 mtt-85 -143.49 107.11 4.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.338 175.414 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 84.4 t80 -92.63 126.64 37.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 111.003 -177.031 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -80.78 124.35 28.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 177.619 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 75.2 t -90.66 -28.74 4.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 109.239 -179.195 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.5 pt20 -72.14 -25.3 61.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 110.228 -176.699 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 61.0 mm-40 -118.74 -0.71 11.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 110.332 178.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 46.36 46.86 13.86 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 0.0 109.236 -177.783 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.6 mmmt -127.48 125.38 23.86 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 109.37 -176.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.84 129.77 19.22 Favored 'Trans proline' 0 CA--C 1.521 -0.157 0 C-N-CA 120.986 1.124 . . . . 0.0 112.25 176.306 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -130.73 109.39 10.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.378 178.648 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 12.1 t -107.5 141.31 39.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.431 1.082 . . . . 0.0 108.356 -177.752 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 27.4 t -105.34 125.89 60.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.155 . . . . 0.0 109.286 174.068 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.8 t -74.28 160.92 30.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 108.274 -173.766 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -99.97 7.26 44.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.564 1.165 . . . . 0.0 109.639 -178.219 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.7 t 69.76 157.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 110.039 178.396 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 82.02 29.67 37.24 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.555 1.159 . . . . 0.0 110.947 179.871 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 64.0 m-85 -145.52 175.19 10.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 0.786 . . . . 0.0 111.014 -179.898 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 67.2 t -59.17 -50.48 79.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 -178.131 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 113.39 -9.99 24.26 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.104 . . . . 0.0 110.993 178.08 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -55.68 -69.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 0.0 109.316 179.539 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.5 13.52 4.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.466 1.103 . . . . 0.0 110.32 174.411 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 12.1 m 60.53 43.7 12.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 108.295 -178.443 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 35.7 tt0 -111.86 -39.06 4.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 110.337 178.456 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -99.58 161.0 13.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.596 -178.908 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -119.31 111.45 18.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 -176.839 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 34.0 t70 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.16 . . . . 0.0 109.243 -179.938 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 10.5 p-80 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.664 -0.495 . . . . 0.0 109.664 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 16.1 p90 -62.66 157.86 19.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 110.989 179.858 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 29.4 m-80 -148.09 -55.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -139.14 144.62 38.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.362 179.407 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 30.7 p -116.11 132.66 23.14 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 0.0 108.242 -178.523 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.79 -97.39 0.01 OUTLIER 'Trans proline' 0 CA--C 1.52 -0.179 0 C-N-CA 120.993 1.129 . . . . 0.0 112.262 179.386 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.4 p30 172.32 42.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.437 1.085 . . . . 0.0 109.318 179.165 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 16.6 m -65.35 160.95 20.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.013 177.791 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.9 m-70 -69.26 86.95 0.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.082 . . . . 0.0 109.568 178.504 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.469 ' O ' ' CB ' ' A' ' 14' ' ' GLN . 7.2 t -138.82 20.24 2.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 110.338 -177.121 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.469 ' CB ' ' O ' ' A' ' 13' ' ' THR . 7.7 mt-30 81.88 -41.33 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 110.316 -174.844 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.3 t80 48.25 -163.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 110.925 174.005 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -147.75 145.64 28.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 108.307 -179.303 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -93.2 -44.92 8.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.385 1.053 . . . . 0.0 110.951 179.032 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -134.24 63.33 1.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.609 179.435 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.3 -176.86 19.62 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.508 1.13 . . . . 0.0 111.003 177.244 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -85.43 103.98 14.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 0.76 . . . . 0.0 110.449 179.355 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 46.0 t -96.82 142.11 29.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 108.284 -178.143 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 23.2 ptt180 -161.75 130.62 4.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 110.333 179.11 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 67.6 t80 -105.16 110.39 22.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.584 1.177 . . . . 0.0 110.967 179.457 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.9 mt -65.27 108.34 1.88 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.326 -178.893 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 74.4 t -75.27 -27.75 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.348 -179.174 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -68.78 -24.18 64.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 110.303 -178.24 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.468 ' O ' ' C ' ' A' ' 28' ' ' ASP . 6.6 tp10 -123.22 9.56 9.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 179.554 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.468 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.0 p-10 35.28 69.39 0.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.596 1.185 . . . . 0.0 109.386 179.35 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.8 141.45 7.63 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 179.299 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.3 Cg_endo -68.76 150.96 74.57 Favored 'Trans proline' 0 N--CA 1.465 -0.191 0 C-N-CA 120.961 1.107 . . . . 0.0 112.322 178.073 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.3 113.07 6.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.601 1.188 . . . . 0.0 109.279 176.212 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 9.9 t -101.54 143.59 31.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 0.0 108.269 -175.361 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 14.0 t -133.87 141.57 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.333 175.603 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 7.9 t -92.87 157.35 16.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 108.325 -176.089 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -86.43 166.23 15.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 109.574 179.614 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 70.3 m -76.68 138.73 40.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.402 1.064 . . . . 0.0 109.993 -178.682 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 63.8 52.58 44.26 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.524 1.14 . . . . 0.0 111.011 178.167 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.553 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.2 OUTLIER -140.79 -179.9 6.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 0.762 . . . . 0.0 111.017 -179.187 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.445 HG22 ' O ' ' A' ' 45' ' ' HIS . 6.1 m -87.74 165.56 2.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 177.185 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.87 -148.17 14.62 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.564 1.165 . . . . 0.0 111.022 -179.145 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 61.06 -95.84 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 0.78 . . . . 0.0 109.319 179.697 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -108.31 -24.69 11.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 110.321 -175.826 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 17.6 m 72.87 54.93 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 108.305 179.862 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -100.29 -16.27 17.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.428 1.08 . . . . 0.0 110.331 179.214 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . 0.553 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 1.7 t60 -126.56 162.65 25.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.645 -179.427 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.467 ' HB2' ' CE1' ' A' ' 38' ' ' TYR . . . -115.33 113.55 23.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.086 . . . . 0.0 109.359 -178.36 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 2.5 p-10 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.274 179.686 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 83.7 t60 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.62 -0.511 . . . . 0.0 109.62 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.407 ' CG ' ' N ' ' A' ' 6' ' ' ASN . 0.9 OUTLIER -155.09 157.89 38.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 111.001 -178.613 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.407 ' N ' ' CG ' ' A' ' 5' ' ' PHE . 17.7 m-80 -133.21 -68.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 109.334 -177.639 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 12.0 m-20 -154.32 154.91 34.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 -178.293 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 17.6 p -94.51 121.81 62.44 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 108.335 -178.782 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.85 -176.22 1.17 Allowed 'Trans proline' 0 CA--C 1.52 -0.221 0 C-N-CA 120.954 1.103 . . . . 0.0 112.323 -176.832 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 28.0 t70 -62.13 -28.47 69.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.0 t -63.36 136.01 57.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.998 177.39 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.548 ' O ' ' CG ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER 69.96 6.62 5.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.556 -177.773 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.486 ' C ' ' O ' ' A' ' 12' ' ' HIS . 24.7 p 30.86 -105.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.422 -178.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 19.7 mp0 -112.54 -49.49 2.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.299 -178.811 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.1 t80 66.18 18.14 10.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.959 -178.456 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -142.05 127.45 18.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 108.312 178.556 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.2 m-30 -55.72 -43.85 76.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.907 177.322 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.584 ' CD2' ' OH ' ' A' ' 38' ' ' TYR . 0.0 OUTLIER -160.25 96.2 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.598 176.1 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.421 ' HA2' ' ND1' ' A' ' 35' ' ' HIS . . . -172.37 -166.91 31.68 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.45 1.094 . . . . 0.0 111.024 178.556 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -83.68 160.32 21.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.469 0.747 . . . . 0.0 110.426 -179.934 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 50.8 t -129.54 127.29 40.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 108.289 179.837 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 70.4 mtt85 -142.94 148.49 36.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.265 -178.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 54.5 t80 -136.72 106.31 6.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 110.995 175.129 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.58 119.59 10.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.333 -178.58 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 57.7 t -83.74 -27.29 7.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 -173.788 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -70.04 -26.27 63.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.264 -177.268 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 44.0 mt-10 -118.2 4.33 11.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.264 179.507 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 38.2 t70 40.03 61.13 1.57 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.525 1.141 . . . . 0.0 109.256 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.2 pttp -144.61 146.16 31.15 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -179.38 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.83 167.98 21.6 Favored 'Trans proline' 0 CA--C 1.519 -0.26 0 C-N-CA 121.003 1.136 . . . . 0.0 112.314 178.238 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -164.97 106.68 0.82 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.412 1.07 . . . . 0.0 109.271 179.556 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.6 t -98.16 145.64 26.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 108.343 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 21.5 t -133.33 148.65 30.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 178.887 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 10.4 m -92.07 174.0 7.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 108.297 -178.069 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . 0.421 ' ND1' ' HA2' ' A' ' 19' ' ' GLY . 0.1 OUTLIER -109.78 47.31 0.95 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.606 1.191 . . . . 0.0 109.556 -176.239 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 66.69 144.49 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 110.019 174.695 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 57.34 50.88 61.19 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.525 1.141 . . . . 0.0 111.021 178.796 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.584 ' OH ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -127.06 165.85 18.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.418 0.716 . . . . 0.0 111.012 -176.194 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.612 HG12 ' H ' ' A' ' 40' ' ' GLY . 0.8 OUTLIER -145.37 -165.48 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 109.31 -177.111 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.612 ' H ' HG12 ' A' ' 39' ' ' VAL . . . 77.24 -141.58 26.13 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.54 1.15 . . . . 0.0 110.955 175.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -139.51 132.49 29.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 0.782 . . . . 0.0 109.277 -179.052 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 66.1 mtt85 64.84 21.79 12.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 110.346 -177.526 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 4.4 m 62.55 38.64 12.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 108.31 -178.743 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 79.8 mt-10 -79.73 -24.43 41.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 176.592 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . 0.428 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 2.4 t60 -125.4 162.06 25.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.62 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -131.22 174.8 9.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.442 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 109.361 -179.824 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 29.5 p-80 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 41.3 p90 -52.41 147.47 8.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.027 -177.843 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.453 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.3 OUTLIER -147.26 -84.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.059 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . 0.447 ' C ' ' HD3' ' A' ' 9' ' ' PRO . 0.7 OUTLIER -117.17 9.28 13.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.338 177.848 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.547 ' N ' ' CD ' ' A' ' 9' ' ' PRO . 27.4 p 45.95 46.48 3.22 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 108.301 176.501 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . 0.547 ' CD ' ' N ' ' A' ' 8' ' ' CYS . 61.1 Cg_endo -68.79 118.08 5.43 Favored 'Trans proline' 0 CA--C 1.52 -0.205 0 C-N-CA 120.946 1.097 . . . . 0.0 112.304 174.416 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.8 p30 -176.06 30.77 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 173.634 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 13.8 t 54.85 162.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.954 -171.173 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 30.4 m80 47.52 33.51 2.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.661 -176.661 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.416 HG22 ' O ' ' A' ' 8' ' ' CYS . 68.4 p -56.35 -62.5 1.68 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 0.0 110.382 -178.79 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 39.6 mt-30 -47.11 -56.94 5.66 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 110.236 176.652 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 51.95 21.08 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 110.989 177.196 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 65.3 m -153.15 147.55 25.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 0.0 108.3 -177.54 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 54.8 m-85 -65.56 -35.88 82.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 111.021 -179.729 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 7.3 t60 -160.1 94.88 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.654 178.555 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -179.37 149.8 8.96 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.527 1.142 . . . . 0.0 110.959 -178.789 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.476 ' HG1' ' CD2' ' A' ' 35' ' ' HIS . 0.0 OUTLIER -63.11 170.54 2.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 0.748 . . . . 0.0 110.386 178.291 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 22.2 t -122.28 150.96 41.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.346 -179.288 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 71.1 ttt180 -156.23 141.51 17.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.35 175.545 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 72.0 t80 -153.38 96.29 2.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.994 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 28' ' ' ASP . 28.7 tp -60.55 105.49 0.44 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -178.178 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 52.2 t -67.63 -25.49 33.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.607 1.192 . . . . 0.0 109.371 -174.483 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 75.4 mt-30 -62.45 -37.68 86.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.329 -177.19 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 64.0 mm-40 -120.82 7.3 10.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 0.0 110.33 -178.108 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.41 ' N ' ' O ' ' A' ' 24' ' ' LEU . 6.5 m-20 42.63 68.47 0.48 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 -177.831 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 25.3 mtmm -128.75 116.13 19.34 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.585 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.83 162.15 42.59 Favored 'Trans proline' 0 CA--C 1.52 -0.218 0 C-N-CA 121.008 1.138 . . . . 0.0 112.296 177.666 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -172.47 124.53 0.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.126 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 36.9 t -103.94 144.31 31.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 108.336 177.837 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 95.8 t -123.6 135.61 62.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.166 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -95.14 158.58 15.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 108.284 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . 0.476 ' CD2' ' HG1' ' A' ' 20' ' ' THR . 47.4 m170 -100.4 -74.04 0.62 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.526 1.142 . . . . 0.0 109.62 -174.84 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 8.8 p -177.71 148.82 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.589 1.18 . . . . 0.0 109.942 -178.857 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 87.81 29.66 20.28 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.529 1.143 . . . . 0.0 110.993 178.565 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 87.6 m-85 -145.66 179.33 7.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 0.767 . . . . 0.0 110.955 179.175 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 2.9 t -139.01 -54.84 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.355 -176.841 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -51.45 156.62 3.23 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.436 1.085 . . . . 0.0 111.046 -179.388 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -65.4 -41.28 93.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.529 0.782 . . . . 0.0 109.286 -179.114 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -82.36 -2.96 54.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.695 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 9.0 m 68.4 25.82 6.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 0.0 108.269 179.18 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 47.9 tt0 -71.48 -41.56 69.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.337 177.636 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 38.6 t60 -90.14 137.54 32.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.621 179.545 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -102.42 46.11 0.94 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -178.117 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 38.6 t0 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.313 -178.57 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 29.3 p-80 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.593 -0.521 . . . . 0.0 109.593 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 45.6 t80 47.49 70.39 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 -179.469 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -94.62 -157.07 0.54 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.251 -178.467 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -85.47 11.98 9.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -178.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 66.64 104.93 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 108.295 177.004 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.73 -175.77 1.02 Allowed 'Trans proline' 0 N--CA 1.464 -0.222 0 C-N-CA 121.011 1.14 . . . . 0.0 112.301 175.117 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.496 ' O ' ' C ' ' A' ' 11' ' ' SER . 1.5 m-20 -47.27 -65.57 0.54 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 109.281 178.108 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.496 ' C ' ' O ' ' A' ' 10' ' ' ASP . 22.0 p 31.64 -98.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.019 179.751 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 10' ' ' ASP . 38.8 m80 -85.56 93.23 8.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.629 -178.619 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 p -88.39 175.5 7.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.356 178.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 38.7 mt-30 52.79 25.81 4.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 110.233 -177.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -102.65 -12.22 17.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 111.009 -179.808 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.9 m -148.32 119.99 8.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 108.298 177.794 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 55.0 t80 -84.69 -27.17 27.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.56 1.162 . . . . 0.0 110.989 -178.538 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.6 t-160 -163.21 93.42 0.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.093 . . . . 0.0 109.603 -178.662 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 163.45 -177.17 39.47 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.47 1.106 . . . . 0.0 110.999 175.934 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.432 ' N ' ' O ' ' A' ' 33' ' ' VAL . 0.1 OUTLIER -82.12 175.59 10.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.509 0.77 . . . . 0.0 110.38 179.165 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 42.3 t -140.02 143.76 36.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 108.331 179.561 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 94.0 mtt-85 -144.87 151.43 38.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 1.144 . . . . 0.0 110.296 175.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 34.2 t80 -149.07 106.6 3.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.027 -179.66 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.7 tp -72.59 95.74 1.88 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.252 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 74.3 t -63.9 -23.81 34.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.31 -177.177 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 52.5 mt-30 -55.66 -41.14 73.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 110.329 -177.291 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.7 mt-10 -121.46 8.96 10.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 110.327 -179.442 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 9.7 t70 51.66 41.1 28.64 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.497 1.123 . . . . 0.0 109.339 -178.469 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 90.5 mttt -102.75 112.76 65.95 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.245 -178.509 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 60.9 Cg_endo -68.82 149.1 72.4 Favored 'Trans proline' 0 N--CA 1.464 -0.211 0 C-N-CA 120.976 1.117 . . . . 0.0 112.282 177.091 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -163.65 102.88 0.92 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 178.461 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.8 t -96.76 143.74 27.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 108.278 -177.504 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 20' ' ' THR . 48.9 t -105.91 108.5 25.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 175.697 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -98.61 26.94 5.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 -170.427 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER 53.52 85.35 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.627 1.204 . . . . 0.0 109.619 176.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 46.6 t -45.62 141.53 2.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.143 . . . . 0.0 110.064 -177.797 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 130.95 -14.68 5.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.455 1.097 . . . . 0.0 111.067 -179.288 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 7.4 m-85 -87.46 169.38 12.27 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.405 0.709 . . . . 0.0 111.068 -178.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 59.8 t -105.45 -49.83 8.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.287 -174.202 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -49.8 158.52 1.44 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -176.909 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -45.25 -51.34 10.91 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.438 0.728 . . . . 0.0 109.293 -179.606 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -106.42 -76.28 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 110.3 176.879 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 22.8 m -159.65 32.73 0.19 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.418 1.074 . . . . 0.0 108.32 -176.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 37.9 tt0 -78.86 -26.49 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 110.262 179.816 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -134.71 159.98 39.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.597 179.536 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -150.41 132.64 15.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -177.686 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 41.9 t0 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 109.285 178.978 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.525 -0.546 . . . . 0.0 109.525 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.484 ' CZ ' ' CD2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.55 154.1 1.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 111.03 -178.097 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 7' ' ' ASP . 1.7 m120 -169.78 -176.14 2.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.029 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . 0.452 ' O ' ' C ' ' A' ' 8' ' ' CYS . 3.1 m-20 -37.36 103.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.323 175.009 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.572 ' SG ' ' HD3' ' A' ' 9' ' ' PRO . 0.1 OUTLIER -41.21 -63.15 0.85 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 108.31 -168.413 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . 0.572 ' HD3' ' SG ' ' A' ' 8' ' ' CYS . 61.0 Cg_endo -68.83 104.73 1.21 Allowed 'Trans proline' 0 N--CA 1.465 -0.179 0 C-N-CA 121.018 1.145 . . . . 0.0 112.244 -173.781 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.446 ' O ' ' CB ' ' A' ' 11' ' ' SER . 65.6 m-20 -147.62 18.41 1.16 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.272 168.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.446 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 0.4 OUTLIER 158.54 132.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.972 -172.486 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 26.7 m80 59.07 29.47 19.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.514 -175.896 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.4 t -80.98 -2.05 46.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.086 . . . . 0.0 110.38 -179.006 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 46.9 mt-30 -94.67 16.48 15.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 110.245 176.725 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 13.1 m-85 -103.56 2.0 32.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 111.07 -179.654 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -145.41 120.2 9.9 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.519 1.137 . . . . 0.0 108.298 -178.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 43.0 m-85 -102.06 -35.32 8.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.097 . . . . 0.0 111.015 -179.009 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -152.88 79.13 1.2 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.636 -179.559 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -171.52 165.19 38.11 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.519 1.137 . . . . 0.0 110.997 176.563 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -51.36 149.22 4.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.379 179.242 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 27.8 p -124.77 128.62 49.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 0.0 108.287 -175.374 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 42.5 mtt180 -146.92 121.06 9.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 178.508 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.5 t80 -146.74 122.76 10.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.988 179.05 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.589 ' N ' HD23 ' A' ' 24' ' ' LEU . 3.2 mt -72.89 -172.6 1.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 177.622 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.5 t -129.83 -56.34 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.464 1.102 . . . . 0.0 109.248 179.134 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 42.4 mm-40 -58.92 -30.03 67.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.341 -178.49 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.444 ' O ' ' C ' ' A' ' 28' ' ' ASP . 2.6 mp0 -110.73 -5.21 15.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 110.255 178.815 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.444 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.9 p-10 36.29 57.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 109.299 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 17.7 mtmm -110.84 110.08 57.26 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.256 -178.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.96 155.59 68.01 Favored 'Trans proline' 0 CA--C 1.52 -0.192 0 C-N-CA 120.971 1.114 . . . . 0.0 112.265 175.891 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -171.19 113.05 0.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.319 179.214 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 18.6 m -118.95 151.31 38.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 108.334 -179.659 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 48.8 t -129.17 141.43 46.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 109.376 178.793 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.3 m -73.67 164.31 26.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 108.341 -176.825 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -102.45 32.46 3.57 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.454 1.096 . . . . 0.0 109.677 -177.89 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.5 p 48.21 73.16 0.22 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 109.993 177.201 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 165.02 44.13 0.02 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 176.913 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 -159.5 -179.64 8.1 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.516 0.774 . . . . 0.0 110.965 -177.611 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 44.5 t -68.93 -64.37 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 147.83 -165.94 28.83 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.713 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.73 -88.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 0.748 . . . . 0.0 109.276 -179.705 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 75.9 mtm-85 -96.74 -21.96 17.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.441 1.088 . . . . 0.0 110.316 -176.144 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 72.55 28.57 2.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.268 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 83.6 tt0 -85.35 -41.34 15.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.336 -178.836 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -91.3 147.59 22.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 109.569 -178.158 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -109.02 105.86 15.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.465 1.103 . . . . 0.0 109.254 -177.361 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 32.9 t0 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.354 178.38 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . 0.486 ' O ' ' CD1' ' A' ' 24' ' ' LEU . 20.7 p80 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.578 -0.527 . . . . 0.0 109.578 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.492 ' CZ ' ' HB2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER 166.08 161.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 110.97 -179.835 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -169.23 -169.61 0.98 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 178.038 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -60.0 171.62 0.93 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.358 179.555 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -139.52 133.14 15.66 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.288 -179.003 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.83 131.99 23.83 Favored 'Trans proline' 0 CA--C 1.52 -0.201 0 C-N-CA 121.017 1.145 . . . . 0.0 112.31 173.901 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.1 p-10 -60.99 -51.68 68.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.023 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 13' ' ' THR . 98.9 p 40.31 34.91 0.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.94 -179.374 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.58 ' O ' HG22 ' A' ' 13' ' ' THR . 26.5 m80 49.44 -95.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.505 1.128 . . . . 0.0 109.52 -177.365 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.58 HG22 ' O ' ' A' ' 12' ' ' HIS . 14.4 t 45.8 23.49 0.16 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 110.413 179.3 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 45.4 mt-30 46.96 55.75 7.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 0.0 110.309 179.591 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -90.6 -154.71 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 111.058 -179.788 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -64.82 104.33 0.83 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 108.319 -177.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 69.6 m-85 -72.7 -34.14 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.549 1.155 . . . . 0.0 110.998 -179.519 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.8 t60 -149.22 81.02 1.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 109.624 -178.777 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -176.09 -152.61 9.72 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 178.442 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.521 ' HG1' ' CD2' ' A' ' 35' ' ' HIS . 0.0 OUTLIER -98.8 161.49 13.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 0.73 . . . . 0.0 110.38 177.662 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -146.93 147.87 31.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 108.315 179.443 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 23.8 ptt180 -164.72 144.04 7.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 -179.255 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 66.1 t80 -116.35 111.15 19.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.986 179.477 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.492 ' HB2' ' CZ ' ' A' ' 5' ' ' PHE . 34.2 tp -65.18 124.23 21.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.244 179.048 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 38.6 t -87.44 -24.56 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.325 -175.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 48.5 mt-30 -59.99 -38.24 82.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.303 -176.722 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 47.6 mt-10 -124.64 14.69 8.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 -178.548 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.4 p-10 39.61 52.8 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 -177.795 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -122.49 134.54 24.95 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 109.252 -178.171 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.88 156.95 63.75 Favored 'Trans proline' 0 CA--C 1.52 -0.193 0 C-N-CA 120.964 1.109 . . . . 0.0 112.292 176.476 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -152.13 129.78 11.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 177.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 44.3 t -111.94 144.09 41.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 108.278 -178.205 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.8 t -132.34 142.99 41.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 176.23 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 8.1 t -114.99 154.11 29.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 108.303 -177.759 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . 0.521 ' CD2' ' HG1' ' A' ' 20' ' ' THR . 24.9 m170 -96.67 156.63 16.26 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.523 1.139 . . . . 0.0 109.582 -179.425 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 37.1 t -62.39 139.81 58.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 110.047 -178.846 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 118.22 -16.05 11.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.456 1.098 . . . . 0.0 110.923 178.898 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 68.6 m-85 -107.25 -178.64 3.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 0.751 . . . . 0.0 110.963 -178.75 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.401 ' CG2' ' N ' ' A' ' 47' ' ' ASP . 2.3 t -115.86 -63.19 2.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.416 1.072 . . . . 0.0 109.313 -175.014 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -73.24 165.49 54.8 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.537 1.148 . . . . 0.0 110.993 -175.599 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -72.92 -32.27 65.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 0.735 . . . . 0.0 109.262 179.369 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.81 -16.37 58.39 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.49 1.119 . . . . 0.0 110.256 178.143 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 3.1 m 72.3 29.73 2.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 108.31 177.619 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -72.97 -40.4 65.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 110.248 177.388 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 18.6 t60 -102.12 146.05 28.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.58 1.175 . . . . 0.0 109.605 179.363 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -118.0 107.2 13.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.316 -177.842 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.401 ' N ' ' CG2' ' A' ' 39' ' ' VAL . 6.3 t70 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.307 -177.648 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . 0.429 ' O ' ' O ' ' A' ' 5' ' ' PHE . 9.9 t60 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.589 -0.523 . . . . 0.0 109.589 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.429 ' O ' ' O ' ' A' ' 4' ' ' HIS . 0.5 OUTLIER 59.66 132.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.996 179.46 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 15.7 m120 -156.59 132.73 9.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -177.213 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 59.27 -179.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.296 176.503 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -163.39 125.45 1.6 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 108.299 178.492 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.8 179.0 3.46 Favored 'Trans proline' 0 N--CA 1.464 -0.251 0 C-N-CA 121.038 1.159 . . . . 0.0 112.268 172.722 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 21.2 t70 -125.09 -51.38 1.67 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.591 1.182 . . . . 0.0 109.312 -175.677 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . 0.406 ' O ' ' O ' ' A' ' 12' ' ' HIS . 47.0 t -63.6 89.46 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.941 -172.813 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.406 ' O ' ' O ' ' A' ' 11' ' ' SER . 22.4 m80 50.89 96.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.522 1.139 . . . . 0.0 109.527 174.611 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 14' ' ' GLN . 0.5 OUTLIER -150.32 -74.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 1.072 . . . . 0.0 110.445 -178.562 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.475 ' N ' ' OG1' ' A' ' 13' ' ' THR . 1.0 OUTLIER -110.62 -12.59 14.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.302 176.689 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.414 ' O ' ' O ' ' A' ' 14' ' ' GLN . 0.1 OUTLIER 50.45 101.7 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.399 1.062 . . . . 0.0 111.034 175.597 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -166.92 130.27 1.86 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 108.277 173.52 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 81.7 m-85 -93.53 -51.35 4.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 -179.643 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.598 ' HE2' ' CB ' ' A' ' 38' ' ' TYR . 56.8 p-80 -116.54 51.47 0.98 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.569 1.168 . . . . 0.0 109.649 178.755 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.53 123.07 1.81 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.526 1.142 . . . . 0.0 111.038 174.293 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -45.84 106.22 0.07 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.469 0.747 . . . . 0.0 110.336 -178.896 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 18.9 p -66.95 142.98 57.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 108.321 -174.169 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -148.53 141.49 24.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 176.142 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.9 t80 -136.18 103.96 5.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 111.046 179.152 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.414 ' O ' ' N ' ' A' ' 28' ' ' ASP . 0.4 OUTLIER -68.97 97.49 0.86 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 -178.899 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 55.5 t -67.17 -29.78 47.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 109.341 -175.64 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 58.0 mm-40 -66.33 -31.46 72.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.265 -176.065 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 61.2 mm-40 -116.67 4.47 13.11 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.557 1.16 . . . . 0.0 110.246 -179.542 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.414 ' N ' ' O ' ' A' ' 24' ' ' LEU . 33.2 t70 43.13 51.67 5.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -177.668 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.9 mmmt -124.84 128.46 24.87 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -177.772 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.82 161.02 47.3 Favored 'Trans proline' 0 N--CA 1.464 -0.238 0 C-N-CA 120.991 1.127 . . . . 0.0 112.273 177.901 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -165.29 152.59 10.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.379 177.407 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 72.9 m -140.24 143.86 36.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.586 1.179 . . . . 0.0 108.322 177.134 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 44.0 t -114.0 90.49 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.135 . . . . 0.0 109.361 174.89 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 7.7 m -70.31 153.92 42.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 108.268 -172.335 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 5.5 m170 -104.32 136.82 43.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.584 -179.841 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 81.4 p -55.63 153.43 7.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.588 1.18 . . . . 0.0 110.002 -177.133 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 99.84 40.18 3.18 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.507 1.129 . . . . 0.0 111.005 179.058 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.598 ' CB ' ' HE2' ' A' ' 18' ' ' HIS . 2.6 p90 -161.58 -171.3 2.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.51 0.771 . . . . 0.0 111.054 178.746 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 82.1 t -85.06 -84.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -171.078 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 166.33 -132.24 2.58 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 -175.79 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 60.94 -92.87 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 0.751 . . . . 0.0 109.295 -178.262 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -141.43 37.61 1.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.323 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 58.36 32.81 22.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 108.274 -179.2 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -93.16 -21.08 19.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 -178.131 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -131.48 150.43 52.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 109.628 -179.895 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -146.28 118.08 8.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 109.264 -178.352 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 18.4 t0 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 109.306 179.296 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 31.7 t60 . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.608 -0.515 . . . . 0.0 109.608 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -119.87 87.15 2.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.44 1.087 . . . . 0.0 110.934 177.486 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -146.11 -165.85 2.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -175.403 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 66.72 24.72 9.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.3 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.421 ' O ' ' SG ' ' A' ' 8' ' ' CYS . 7.7 p -48.39 115.83 4.54 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 108.326 -177.501 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . 0.491 ' O ' ' CB ' ' A' ' 10' ' ' ASP . 61.2 Cg_endo -68.8 -170.95 0.36 Allowed 'Trans proline' 0 CA--C 1.52 -0.208 0 C-N-CA 120.929 1.086 . . . . 0.0 112.358 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . 0.491 ' CB ' ' O ' ' A' ' 9' ' ' PRO . 4.7 m-20 81.46 -12.98 0.94 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 179.053 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 15.9 t 41.14 33.8 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 110.018 -179.095 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 15.4 m80 56.67 104.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.583 -179.042 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.403 HG23 ' N ' ' A' ' 14' ' ' GLN . 3.7 t -151.5 -49.04 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.415 1.072 . . . . 0.0 110.395 -179.91 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . 0.403 ' N ' HG23 ' A' ' 13' ' ' THR . 46.7 mt-30 -141.55 61.84 1.47 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.297 -177.918 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 17.1 m-85 -154.98 -52.64 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.13 . . . . 0.0 111.018 179.039 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -156.38 125.28 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 108.307 178.502 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 96.8 m-85 -95.96 -50.19 4.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 110.975 175.598 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.616 ' HE2' ' CB ' ' A' ' 38' ' ' TYR . 53.1 p-80 -109.65 61.41 0.6 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.139 . . . . 0.0 109.59 173.396 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -159.48 160.72 31.62 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.557 1.161 . . . . 0.0 111.01 -179.515 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -74.28 172.02 12.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 0.747 . . . . 0.0 110.32 179.014 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -134.73 158.34 44.38 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.471 1.107 . . . . 0.0 108.251 179.704 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 63.0 ttt180 -166.74 136.43 3.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 110.296 -178.252 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 48.6 t80 -135.14 116.91 15.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 176.508 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 6.7 mp -75.41 117.11 16.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.247 -179.303 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 95.7 t -79.21 -26.39 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.278 -179.411 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -67.11 -28.45 68.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.33 -176.272 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.421 ' O ' ' C ' ' A' ' 28' ' ' ASP . 91.4 mt-10 -125.55 8.13 7.66 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 110.312 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.421 ' C ' ' O ' ' A' ' 27' ' ' GLU . 68.2 m-20 38.7 72.06 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.294 179.294 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.7 ptpt -149.31 134.7 9.64 Favored Pre-proline 0 C--N 1.326 -0.422 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 178.672 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.79 166.39 26.43 Favored 'Trans proline' 0 CA--C 1.52 -0.211 0 C-N-CA 121.0 1.133 . . . . 0.0 112.292 178.676 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -164.73 117.59 1.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.125 . . . . 0.0 109.279 178.083 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 7.1 t -98.51 144.8 27.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 108.27 -178.509 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 48.0 t -136.28 148.45 27.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 0.0 109.218 177.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 54.2 m -125.25 164.85 19.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.12 . . . . 0.0 108.25 -179.578 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 75.6 m-70 -90.04 -77.82 0.39 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.557 -172.789 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 169.88 169.94 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 110.049 -177.546 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 71.54 44.38 50.23 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.467 1.104 . . . . 0.0 111.02 177.524 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.616 ' CB ' ' HE2' ' A' ' 18' ' ' HIS . 3.5 p90 -162.75 -175.16 4.28 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.509 0.77 . . . . 0.0 111.013 -179.743 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.741 HG22 ' O ' ' A' ' 45' ' ' HIS . 13.7 m -83.56 -145.04 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.575 1.172 . . . . 0.0 109.331 -176.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.557 ' N ' HG23 ' A' ' 39' ' ' VAL . . . -123.05 -121.76 2.7 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.462 1.101 . . . . 0.0 111.079 178.011 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 59.11 -96.79 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 0.769 . . . . 0.0 109.352 -179.563 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 80.3 mtm-85 -148.8 37.59 0.81 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.311 -176.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 58.92 36.96 24.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 108.312 179.206 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 28.8 tt0 -85.84 -28.21 24.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.573 1.17 . . . . 0.0 110.29 -178.914 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . 0.741 ' O ' HG22 ' A' ' 39' ' ' VAL . 0.3 OUTLIER -138.21 160.17 40.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.156 . . . . 0.0 109.601 -178.849 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -139.82 119.65 13.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -179.291 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.381 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 38.8 m80 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.588 -0.523 . . . . 0.0 109.588 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.414 ' O ' ' CG ' ' A' ' 5' ' ' PHE . 5.7 t80 -178.83 72.61 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 111.002 -179.409 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 24.0 m120 -153.41 -61.39 0.14 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.105 . . . . 0.0 109.306 -177.062 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -62.6 144.66 55.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 179.15 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 p -144.74 125.84 7.69 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.095 . . . . 0.0 108.297 -178.165 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.8 175.39 7.34 Favored 'Trans proline' 0 CA--C 1.52 -0.199 0 C-N-CA 120.895 1.063 . . . . 0.0 112.318 175.614 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -84.82 -57.73 3.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 -179.235 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.7 t -62.1 112.34 2.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.977 179.631 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.517 ' O ' ' CB ' ' A' ' 13' ' ' THR . 0.0 OUTLIER 68.32 150.79 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.666 -178.563 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.517 ' CB ' ' O ' ' A' ' 12' ' ' HIS . 0.5 OUTLIER 82.18 -34.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 110.376 -177.067 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 21.2 tt0 -89.73 33.74 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.297 174.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.413 ' CZ ' ' HA ' ' A' ' 12' ' ' HIS . 18.0 m-85 -79.13 69.16 5.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 110.945 178.872 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -160.85 127.21 4.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 0.0 108.354 -179.908 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 84.0 m-85 -81.64 -28.56 33.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 111.021 179.518 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 61.5 t60 -150.23 71.64 1.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 109.596 178.85 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -162.86 171.42 38.65 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.559 1.162 . . . . 0.0 111.008 179.048 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -74.91 159.04 32.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 0.752 . . . . 0.0 110.409 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 36.5 t -122.94 135.31 54.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 108.263 -178.267 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -154.69 160.76 41.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.272 177.773 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 58.8 t80 -152.24 118.51 5.58 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.506 1.129 . . . . 0.0 110.958 178.751 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.25 118.12 13.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.272 179.093 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 76.9 t -85.68 -25.73 6.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 -175.255 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 73.2 mt-30 -68.71 -33.79 74.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.308 -178.411 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.442 ' O ' ' C ' ' A' ' 28' ' ' ASP . 8.5 mp0 -116.04 9.54 14.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.428 1.08 . . . . 0.0 110.286 -179.368 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.442 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.0 p-10 36.5 66.2 0.41 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.329 -179.647 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.6 144.96 26.64 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 109.35 -179.569 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.72 160.91 47.58 Favored 'Trans proline' 0 CA--C 1.52 -0.203 0 C-N-CA 121.003 1.135 . . . . 0.0 112.289 -178.467 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -161.65 99.85 1.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 178.087 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 6.2 t -106.16 148.85 27.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 108.318 178.67 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 14.6 t -127.94 153.77 37.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.085 . . . . 0.0 109.29 178.225 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 3.6 t -84.28 160.76 20.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 108.285 179.546 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -94.05 8.67 40.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 109.537 -178.113 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.3 t 70.3 146.56 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 110.011 178.816 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 77.26 11.08 85.86 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.518 1.136 . . . . 0.0 110.95 -179.826 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.447 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 7.1 m-85 -132.58 152.69 51.53 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.486 0.757 . . . . 0.0 111.038 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.56 HG12 ' N ' ' A' ' 40' ' ' GLY . 51.0 t -144.04 -92.05 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.132 . . . . 0.0 109.282 -177.069 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.56 ' N ' HG12 ' A' ' 39' ' ' VAL . . . 36.02 -132.64 0.75 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.499 1.124 . . . . 0.0 110.986 -177.447 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -117.81 105.45 11.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 0.732 . . . . 0.0 109.285 176.925 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.8 ttp180 75.37 31.48 0.78 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 -179.697 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 39.7 m 67.87 46.09 1.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 108.254 178.297 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -91.96 -30.86 15.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 110.321 177.719 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . 0.447 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 20.9 t60 -98.92 157.19 16.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.546 1.154 . . . . 0.0 109.62 -178.162 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -115.95 105.19 12.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 179.725 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 21.7 t70 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.429 1.081 . . . . 0.0 109.299 -179.808 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 22.7 p-80 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.581 -0.526 . . . . 0.0 109.581 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 15.6 t80 49.05 73.45 0.23 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 111.057 179.053 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 10.4 m120 -108.43 -85.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -178.817 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 t0 -141.28 15.97 2.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.264 179.781 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 68.02 130.71 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 108.333 -179.89 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.79 -178.77 2.12 Favored 'Trans proline' 0 N--CA 1.464 -0.206 0 C-N-CA 120.974 1.116 . . . . 0.0 112.313 179.407 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -67.71 -20.25 65.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.921 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.9 m -49.72 -36.21 24.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 110.042 178.694 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 21.6 m80 -123.08 51.59 1.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.62 179.157 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 11.6 t -62.06 -22.59 65.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.412 -177.559 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -107.0 -103.22 0.35 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.253 178.765 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 59.83 14.11 3.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.982 -176.43 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.1 p -174.83 161.82 3.12 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.505 1.128 . . . . 0.0 108.241 179.11 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -73.58 -53.96 9.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.969 -175.056 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.547 ' CD2' ' CE2' ' A' ' 38' ' ' TYR . 0.6 OUTLIER -164.28 53.83 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.618 -179.852 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -119.56 -166.07 13.22 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.549 1.155 . . . . 0.0 110.981 175.387 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.564 ' CB ' HG22 ' A' ' 33' ' ' VAL . 0.2 OUTLIER -78.94 175.71 10.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 110.429 177.459 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 8.4 t -134.23 149.18 50.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 108.301 -177.559 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 8.7 ptm180 -157.88 150.56 22.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.344 177.923 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' PHE . . . . . 0.424 ' CE2' HG22 ' A' ' 25' ' ' VAL . 5.9 t80 -154.35 108.48 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 111.037 178.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' A' ' 28' ' ' ASP . 0.5 OUTLIER -75.73 90.5 2.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.598 1.186 . . . . 0.0 109.345 -179.811 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.424 HG22 ' CE2' ' A' ' 23' ' ' PHE . 55.1 t -64.81 -27.87 43.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -176.266 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -67.11 -25.8 66.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.152 . . . . 0.0 110.314 -176.382 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 55.9 mm-40 -125.18 8.05 7.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 110.361 -179.872 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . 0.407 ' N ' ' O ' ' A' ' 24' ' ' LEU . 30.8 t0 44.39 69.5 0.42 Allowed 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.505 1.128 . . . . 0.0 109.34 -177.852 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 87.0 mttt -132.15 89.21 38.3 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.323 -178.918 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.3 Cg_endo -68.8 144.28 58.68 Favored 'Trans proline' 0 CA--C 1.52 -0.221 0 C-N-CA 120.952 1.101 . . . . 0.0 112.284 176.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -168.14 173.07 8.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -129.51 177.78 6.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.575 1.172 . . . . 0.0 108.257 176.755 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.564 HG22 ' CB ' ' A' ' 20' ' ' THR . 0.5 OUTLIER -141.15 157.66 22.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.089 . . . . 0.0 109.269 179.33 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -87.9 157.58 18.93 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 108.265 -174.843 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -101.08 3.63 41.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.687 178.011 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.5 m 75.32 138.68 0.06 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.47 1.107 . . . . 0.0 109.995 178.309 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 111.03 -8.19 29.28 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.421 1.075 . . . . 0.0 111.035 178.514 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' TYR . . . . . 0.547 ' CE2' ' CD2' ' A' ' 18' ' ' HIS . 5.3 p90 -161.71 168.38 23.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.575 0.809 . . . . 0.0 111.013 -178.498 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.553 HG23 ' N ' ' A' ' 40' ' ' GLY . 5.5 m -145.38 -151.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.078 . . . . 0.0 109.278 179.434 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.614 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . 116.31 43.98 0.63 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 172.923 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' A' ' 40' ' ' GLY . . . 80.43 -66.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 0.796 . . . . 0.0 109.334 176.527 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 12.2 ttt180 -110.42 12.73 22.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 110.322 -174.331 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.532 ' HB3' ' CE2' ' A' ' 38' ' ' TYR . 72.7 m 69.66 74.11 0.23 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 108.309 176.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -136.91 -42.51 0.58 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.262 -177.622 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -88.63 135.33 33.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.418 1.073 . . . . 0.0 109.581 -177.498 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -103.67 110.27 22.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.339 -176.737 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 16.2 t0 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 179.818 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.825 ' C ' HG13 ' A' ' 2' ' ' VAL . 6.3 m . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.825 HG13 ' C ' ' A' ' 1' ' ' VAL . 0.9 OUTLIER 71.88 -49.59 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.589 1.181 . . . . 0.0 109.285 -177.416 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.477 ' N ' ' CG2' ' A' ' 2' ' ' VAL . 84.6 p -61.96 133.41 55.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.026 178.373 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 10.5 p-80 -153.27 163.54 39.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 109.599 -179.497 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.2 p90 -113.25 164.53 13.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.946 -178.784 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 6.6 m120 -161.89 -62.99 0.05 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.245 -179.092 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -82.52 94.71 7.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.445 1.09 . . . . 0.0 109.359 177.881 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.56 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER -68.49 -51.45 23.19 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 0.0 108.256 -177.416 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . 0.56 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.3 Cg_endo -68.79 121.14 8.01 Favored 'Trans proline' 0 CA--C 1.52 -0.198 0 C-N-CA 120.99 1.126 . . . . 0.0 112.274 -172.813 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.476 ' O ' ' CB ' ' A' ' 11' ' ' SER . 46.5 m-20 -155.33 37.51 0.38 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 175.881 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.476 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 1.4 m 84.73 -40.17 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.378 1.049 . . . . 0.0 110.037 179.227 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 64.6 m80 -71.15 -10.62 60.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.427 1.079 . . . . 0.0 109.547 -179.537 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 3.2 t -73.44 -8.31 55.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 110.392 178.664 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 9.2 tp-100 -74.19 -7.33 52.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.327 178.61 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 18.1 m-85 -85.63 1.9 47.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 110.979 -179.828 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -134.12 114.29 12.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 0.0 108.224 -177.323 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 76.4 t80 -93.25 -43.54 8.77 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 111.028 -178.831 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 51.2 t60 -141.23 76.71 1.56 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 109.595 -178.612 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -173.96 160.46 30.39 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.484 1.115 . . . . 0.0 111.007 177.394 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -54.49 148.71 11.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 0.742 . . . . 0.0 110.36 179.257 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 28.8 t -125.43 125.97 44.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.592 1.182 . . . . 0.0 108.213 -176.69 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 42.4 mtt180 -143.52 121.31 11.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.159 . . . . 0.0 110.328 178.106 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 38.2 t80 -119.05 111.5 18.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.13 . . . . 0.0 110.939 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 14.2 tp -68.08 102.47 1.33 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 177.65 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 68.1 t -70.8 -60.15 2.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.369 -171.705 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 50.8 mt-30 -50.18 -29.79 10.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.147 . . . . 0.0 110.283 -177.241 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.607 ' O ' ' C ' ' A' ' 28' ' ' ASP . 34.8 mt-10 -123.86 63.14 1.06 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 110.269 172.478 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.607 ' C ' ' O ' ' A' ' 27' ' ' GLU . 2.7 m-20 -24.82 95.88 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 -175.305 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.484 ' N ' ' O ' ' A' ' 27' ' ' GLU . 52.5 mttm -149.84 114.55 3.45 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.152 . . . . 0.0 109.309 177.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.4 Cg_endo -68.73 145.37 62.99 Favored 'Trans proline' 0 CA--C 1.519 -0.229 0 C-N-CA 120.969 1.113 . . . . 0.0 112.354 178.305 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -161.57 114.82 1.89 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.328 179.6 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 14.2 m -117.51 152.21 35.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 108.355 -178.056 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 45.9 t -125.72 138.09 55.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.288 178.368 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -72.56 155.6 39.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 108.306 -177.514 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -88.03 -86.43 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.539 -176.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.2 t -174.46 156.12 2.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.544 1.152 . . . . 0.0 109.985 -178.791 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 59.77 36.02 88.41 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.538 1.149 . . . . 0.0 111.043 178.252 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.46 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.5 OUTLIER -137.54 177.57 7.77 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.543 0.79 . . . . 0.0 111.038 -179.688 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -141.05 176.27 4.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.307 179.918 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 81.0 172.25 45.92 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.522 1.138 . . . . 0.0 110.985 -179.491 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -86.19 -40.49 15.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.602 0.824 . . . . 0.0 109.315 -179.215 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 84.7 mtp180 -82.58 -17.26 45.46 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.627 1.205 . . . . 0.0 110.295 -178.682 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 17.4 m 68.95 50.16 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 1.126 . . . . 0.0 108.294 178.679 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -93.2 -27.64 16.76 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.5 1.125 . . . . 0.0 110.337 178.647 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . 0.46 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 0.2 OUTLIER -106.13 146.57 30.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.582 -177.508 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.471 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -114.29 102.9 10.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.426 1.079 . . . . 0.0 109.293 -178.303 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.471 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 3.0 p30 49.22 178.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.431 1.082 . . . . 0.0 109.289 -178.651 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 8.7 tp 61.37 25.41 15.37 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.529 1.143 . . . . 0.0 109.357 -179.721 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -147.54 49.37 1.09 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.317 179.633 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.977 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 13.7 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 81.2 t -75.74 -44.39 39.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 109.288 179.902 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 36.4 m -66.67 144.34 56.44 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.571 1.169 . . . . 0.0 110.06 179.528 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -165.87 109.3 0.8 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.535 1.147 . . . . 0.0 109.584 -178.678 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 4.2 t80 42.17 82.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 111.011 -178.734 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER 179.31 170.6 0.98 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 109.274 -177.304 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 60.93 23.2 13.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.163 . . . . 0.0 109.233 179.637 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 3.4 t -52.49 137.48 41.38 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.439 1.087 . . . . 0.0 108.309 -178.701 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.74 176.08 6.43 Favored 'Trans proline' 0 N--CA 1.465 -0.196 0 C-N-CA 121.006 1.137 . . . . 0.0 112.316 176.536 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.562 ' O ' ' CB ' ' A' ' 11' ' ' SER . 23.2 t0 -91.78 69.97 5.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.316 -177.804 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.562 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 3.2 t 97.86 -24.88 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 110.027 167.329 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 41.1 m80 -64.65 -16.83 63.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.599 177.938 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.509 ' OG1' ' N ' ' A' ' 14' ' ' GLN . 0.2 OUTLIER -41.27 -83.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.414 1.071 . . . . 0.0 110.408 178.783 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.532 ' C ' ' CG ' ' A' ' 15' ' ' PHE . 0.1 OUTLIER -110.42 20.06 18.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 110.323 175.67 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.532 ' CG ' ' C ' ' A' ' 14' ' ' GLN . 0.2 OUTLIER 62.49 96.4 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.967 -179.168 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 2.1 m -129.25 -174.55 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.128 . . . . 0.0 108.343 -172.703 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 60.2 m-85 -136.25 -48.28 0.65 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.469 1.106 . . . . 0.0 111.044 178.718 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 4.5 t-160 -149.67 82.69 1.4 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.436 1.085 . . . . 0.0 109.651 -179.021 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -169.25 160.5 33.84 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.477 1.11 . . . . 0.0 111.025 175.919 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -60.43 130.68 47.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 0.75 . . . . 0.0 110.362 178.829 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -90.71 139.82 30.36 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.433 1.083 . . . . 0.0 108.286 -175.827 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 96.3 mtt180 -146.6 142.73 28.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 174.577 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 14.5 t80 -142.85 102.83 4.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 111.013 177.329 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -69.71 87.26 0.5 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.276 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 73.2 t -58.19 -25.9 28.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.262 -177.301 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 46.3 mt-30 -54.86 -40.46 69.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.107 . . . . 0.0 110.307 -176.484 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.2 mt-10 -130.69 16.18 5.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.588 1.18 . . . . 0.0 110.293 -179.328 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.1 t70 47.05 66.59 0.96 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.156 . . . . 0.0 109.314 -177.832 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 94.4 mttt -115.87 100.57 53.65 Favored Pre-proline 0 C--N 1.326 -0.415 0 O-C-N 124.458 1.098 . . . . 0.0 109.306 -177.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.78 139.71 44.5 Favored 'Trans proline' 0 N--CA 1.464 -0.247 0 C-N-CA 120.953 1.102 . . . . 0.0 112.35 176.895 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -177.99 137.15 0.18 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.353 179.27 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 8.0 p -128.4 134.96 48.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 108.285 177.213 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 99.4 t -83.15 141.37 14.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 175.817 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 60.6 m -71.85 160.92 31.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.422 1.076 . . . . 0.0 108.308 -176.575 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -102.71 -60.2 1.58 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.095 . . . . 0.0 109.588 -176.658 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 10.4 m -103.71 53.42 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 110.019 -175.885 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 49.91 29.15 13.36 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.502 1.126 . . . . 0.0 111.026 176.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.45 ' O ' ' C ' ' A' ' 39' ' ' VAL . 24.7 m-85 -57.43 -175.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.488 0.757 . . . . 0.0 111.053 178.165 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.45 ' C ' ' O ' ' A' ' 38' ' ' TYR . 22.4 t -38.1 -72.11 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.431 1.082 . . . . 0.0 109.302 -174.605 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 160.28 -59.5 0.31 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.584 1.177 . . . . 0.0 111.047 -179.194 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -67.66 -87.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 0.783 . . . . 0.0 109.252 -175.3 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 78.6 mtt85 -80.9 -22.09 40.03 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.45 1.094 . . . . 0.0 110.323 -175.915 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 21.5 m 64.03 30.46 13.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.09 . . . . 0.0 108.278 -179.59 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 9.2 pt-20 -79.02 -25.46 43.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.569 1.168 . . . . 0.0 110.263 -178.813 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -123.53 -172.74 2.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.645 -179.382 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -119.01 121.57 40.19 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.475 1.109 . . . . 0.0 109.331 -179.453 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 9.5 p-10 -53.94 155.18 3.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 179.697 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -79.44 114.08 18.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.116 . . . . 0.0 109.271 179.792 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 21.6 tp -152.32 67.99 0.85 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.261 -179.392 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.525 1.14 . . . . 0.0 109.315 179.948 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 98.7 t . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 76.7 t -71.35 -57.29 7.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.547 1.154 . . . . 0.0 109.338 -179.616 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 49.8 m -76.78 78.76 3.39 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.456 1.097 . . . . 0.0 110.07 179.123 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 7.4 t-160 -147.43 60.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.577 -178.826 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.0 p90 -144.64 167.76 21.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.983 177.876 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 34.8 m-80 -144.9 -65.35 0.34 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 179.451 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -88.5 177.76 6.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.385 177.258 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.43 ' HB3' ' HD3' ' A' ' 9' ' ' PRO . 11.6 t 177.24 -59.28 0.0 OUTLIER Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.144 . . . . 0.0 108.337 179.398 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . 0.43 ' HD3' ' HB3' ' A' ' 8' ' ' CYS . 60.9 Cg_endo -68.79 134.63 30.61 Favored 'Trans proline' 0 CA--C 1.52 -0.183 0 C-N-CA 121.004 1.136 . . . . 0.0 112.292 -177.373 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -103.32 49.37 0.83 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.572 1.17 . . . . 0.0 109.321 176.225 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 1.4 p 72.75 20.18 3.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.996 -175.844 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 25.2 m80 58.41 88.01 0.07 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.116 . . . . 0.0 109.608 -179.271 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 34.2 p -91.86 -94.23 0.14 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 0.0 110.459 -178.717 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 80.0 mt-30 -139.86 44.68 1.92 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 110.324 178.226 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -122.73 -57.95 1.7 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.119 . . . . 0.0 110.985 -178.596 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -150.85 123.83 8.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 108.272 179.509 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 1.3 t80 -102.87 -40.93 6.33 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.458 1.099 . . . . 0.0 110.962 177.87 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.414 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 46.8 p-80 -127.42 80.06 1.93 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.592 175.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -165.43 136.36 4.15 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.533 1.146 . . . . 0.0 110.967 176.202 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -51.4 110.84 0.49 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 110.35 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.2 t -85.38 126.65 33.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.456 1.097 . . . . 0.0 108.289 -173.442 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 72.5 mtt-85 -141.81 120.56 12.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 176.653 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 56.3 t80 -125.42 101.32 6.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 111.027 178.464 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.431 ' O ' ' N ' ' A' ' 28' ' ' ASP . 9.1 mp -64.16 99.79 0.29 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.484 1.115 . . . . 0.0 109.326 -179.137 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 63.4 t -63.1 -28.52 45.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.52 1.137 . . . . 0.0 109.351 -176.075 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.4 pt20 -63.55 -29.26 70.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 110.268 -174.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 71.1 mm-40 -128.54 9.8 6.06 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.401 1.063 . . . . 0.0 110.259 -179.189 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.431 ' N ' ' O ' ' A' ' 24' ' ' LEU . 9.8 m-20 42.15 50.96 4.46 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.481 1.113 . . . . 0.0 109.256 -176.884 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 36.9 mmtt -110.23 108.76 58.78 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.342 -177.35 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.81 149.39 72.73 Favored 'Trans proline' 0 N--CA 1.464 -0.211 0 C-N-CA 121.012 1.141 . . . . 0.0 112.307 177.532 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -163.88 117.45 1.48 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 179.233 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 33.2 m -111.0 149.86 30.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.107 . . . . 0.0 108.311 178.739 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 2.8 t -126.08 88.01 1.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.107 . . . . 0.0 109.235 177.165 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 62.9 m -71.46 143.4 50.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 108.295 -174.626 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -92.11 134.4 34.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.137 . . . . 0.0 109.667 -177.509 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 77.6 p -57.02 157.88 5.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 109.958 -177.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 104.16 34.07 3.8 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.52 1.137 . . . . 0.0 111.0 179.685 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 10.2 p90 -157.21 -169.73 3.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 0.791 . . . . 0.0 111.051 178.525 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.575 HG12 ' H ' ' A' ' 40' ' ' GLY . 1.9 t -87.05 -145.81 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 109.408 -174.776 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.575 ' H ' HG12 ' A' ' 39' ' ' VAL . . . -153.4 113.48 0.58 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.495 1.122 . . . . 0.0 110.987 -176.598 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -173.85 -82.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 0.782 . . . . 0.0 109.327 177.461 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.44 18.85 6.89 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.168 . . . . 0.0 110.309 170.588 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 6.8 m 59.13 47.88 11.25 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 108.315 -178.579 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -113.23 -9.65 13.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.534 1.146 . . . . 0.0 110.287 178.52 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -131.18 151.46 51.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.083 . . . . 0.0 109.611 -179.651 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -147.27 123.31 10.76 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.308 -178.64 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 22.1 t70 -56.94 143.67 36.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 179.169 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -139.36 23.28 2.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.287 -179.311 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -156.12 70.53 0.69 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.133 . . . . 0.0 109.271 -179.882 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 179.836 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 29.1 m . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 16.8 m -74.06 -25.91 20.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 109.308 179.653 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 71.43 115.16 0.05 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.565 1.166 . . . . 0.0 110.034 -179.709 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 60.2 t60 -153.71 148.15 26.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.434 1.084 . . . . 0.0 109.572 -179.723 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -146.34 167.74 22.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 -179.565 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 47.2 t30 -146.33 -55.62 0.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -179.073 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -75.23 -165.02 0.36 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 178.739 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.428 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER -179.54 -59.33 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 108.263 -175.644 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . 0.428 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.4 Cg_endo -68.68 129.54 18.98 Favored 'Trans proline' 0 CA--C 1.519 -0.262 0 C-N-CA 121.023 1.149 . . . . 0.0 112.323 -178.494 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -120.35 15.21 12.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 109.289 -177.249 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 75.2 p 50.48 61.04 3.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.039 -179.167 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 14.6 m80 65.67 83.63 0.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.14 . . . . 0.0 109.639 179.54 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -175.65 114.72 0.13 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 0.0 110.448 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.488 ' HA ' HH11 ' A' ' 42' ' ' ARG . 40.0 mt-30 39.38 49.99 1.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.22 -178.693 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.8 t80 -119.23 174.85 6.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.587 1.179 . . . . 0.0 110.945 -174.173 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.9 p -112.34 165.51 12.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 108.279 -178.735 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 9.6 m-85 -105.55 -20.65 13.41 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.6 1.188 . . . . 0.0 110.974 177.51 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.807 ' O ' ' CG ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -166.88 69.3 0.1 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.514 1.134 . . . . 0.0 109.592 178.304 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -134.5 -145.64 5.27 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.432 1.083 . . . . 0.0 111.016 172.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -120.58 96.52 5.16 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.461 0.742 . . . . 0.0 110.445 176.433 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 30.5 p -75.62 131.82 40.22 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 108.304 -171.824 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.95 106.2 3.34 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 110.313 174.746 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 82.7 t80 -78.58 103.77 8.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.975 -179.259 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.11 108.93 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.333 177.432 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 12.5 t -78.33 -31.44 16.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 0.0 109.269 -172.793 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 40.4 mt-30 -59.26 -35.04 72.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.359 -174.375 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 14.7 mp0 -123.94 10.92 8.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 110.29 -179.432 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 42.3 58.38 3.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.549 1.156 . . . . 0.0 109.329 -179.294 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.0 mtpp -125.04 127.03 25.17 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 176.477 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.75 119.25 6.26 Favored 'Trans proline' 0 CA--C 1.52 -0.192 0 C-N-CA 120.962 1.108 . . . . 0.0 112.346 174.892 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -131.79 115.53 16.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.255 -179.541 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 52.7 t -117.16 144.01 45.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 0.0 108.224 -179.599 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.5 t -97.86 146.02 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.352 178.373 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -87.92 154.82 20.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 108.315 -176.722 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 38.1 m170 -108.51 -71.63 0.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.645 -177.116 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 76.7 p -167.4 154.65 8.66 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.989 -179.778 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 66.04 57.47 10.67 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.541 1.15 . . . . 0.0 111.045 179.622 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.556 ' OH ' ' CD2' ' A' ' 18' ' ' HIS . 22.1 m-85 -142.72 165.38 27.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.536 0.786 . . . . 0.0 110.998 -178.144 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.462 HG22 ' CA ' ' A' ' 47' ' ' ASP . 57.2 t -79.41 -61.62 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.536 1.147 . . . . 0.0 109.328 177.682 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 136.16 67.93 0.06 OUTLIER Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.472 1.108 . . . . 0.0 111.032 -179.543 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -154.92 -92.04 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.485 0.756 . . . . 0.0 109.249 178.925 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . 0.488 HH11 ' HA ' ' A' ' 14' ' ' GLN . 0.0 OUTLIER -99.95 -10.44 21.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.238 178.041 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 29.5 m 72.84 54.22 0.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.105 . . . . 0.0 108.28 -178.258 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 60.0 tt0 -114.04 -42.59 3.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 110.323 178.398 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.4 t60 -107.09 158.82 16.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.56 -178.216 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.417 ' HA ' ' HA ' ' A' ' 38' ' ' TYR . . . -113.78 102.16 9.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.27 -177.123 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.462 ' CA ' HG22 ' A' ' 39' ' ' VAL . 40.2 t0 59.64 164.34 0.05 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 70.22 145.76 0.06 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.072 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -156.38 71.61 0.72 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -178.803 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.321 -179.882 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.401 ' O ' HG12 ' A' ' 2' ' ' VAL . 26.9 m . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.578 HG13 ' O ' ' A' ' 2' ' ' VAL . 0.5 OUTLIER 70.67 7.17 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 0.0 109.365 179.302 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 8.3 t 60.84 49.43 6.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 0.0 110.029 -178.627 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 12.3 t-160 -77.12 -18.76 57.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.592 179.414 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.419 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 0.4 OUTLIER -97.61 179.23 4.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 111.025 179.764 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -176.84 176.98 1.39 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.297 -178.821 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 57.93 -159.14 0.27 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 -177.513 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.514 ' N ' ' HD2' ' A' ' 9' ' ' PRO . 0.0 OUTLIER 171.48 -54.64 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.124 . . . . 0.0 108.36 -175.744 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . 0.514 ' HD2' ' N ' ' A' ' 8' ' ' CYS . 61.4 Cg_endo -68.76 116.3 4.37 Favored 'Trans proline' 0 CA--C 1.519 -0.249 0 C-N-CA 121.003 1.135 . . . . 0.0 112.341 -178.181 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -98.98 -18.6 17.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.122 . . . . 0.0 109.311 -177.861 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.418 ' O ' ' CB ' ' A' ' 12' ' ' HIS . 40.3 m 50.88 78.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 -176.663 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.494 ' O ' ' CB ' ' A' ' 13' ' ' THR . 7.0 t60 79.6 -173.99 0.06 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.579 -175.681 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.494 ' CB ' ' O ' ' A' ' 12' ' ' HIS . 0.5 OUTLIER 83.14 -48.17 0.14 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.371 178.206 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 20.5 mt-30 -158.91 -93.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 177.083 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.6 t80 49.61 -158.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 110.993 178.694 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -155.88 169.11 25.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 108.265 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.0 t80 -92.85 -40.0 10.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.572 1.17 . . . . 0.0 111.051 -179.805 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -150.9 60.52 0.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.093 . . . . 0.0 109.612 179.061 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -143.47 155.46 26.09 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.527 1.142 . . . . 0.0 111.01 175.133 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -53.6 139.65 31.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 0.799 . . . . 0.0 110.381 -179.901 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 31.9 p -115.65 121.86 43.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 108.329 -175.929 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 39.3 mtt-85 -143.49 107.11 4.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.338 175.414 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 84.4 t80 -92.63 126.64 37.8 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.538 1.149 . . . . 0.0 111.003 -177.031 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -80.78 124.35 28.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.289 177.619 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 75.2 t -90.66 -28.74 4.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.466 1.104 . . . . 0.0 109.239 -179.195 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.5 pt20 -72.14 -25.3 61.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.122 . . . . 0.0 110.228 -176.699 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 61.0 mm-40 -118.74 -0.71 11.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 110.332 178.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 46.36 46.86 13.86 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 0.0 109.236 -177.783 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.6 mmmt -127.48 125.38 23.86 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 0.0 109.37 -176.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.84 129.77 19.22 Favored 'Trans proline' 0 CA--C 1.521 -0.157 0 C-N-CA 120.986 1.124 . . . . 0.0 112.25 176.306 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -130.73 109.39 10.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.378 178.648 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 12.1 t -107.5 141.31 39.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.431 1.082 . . . . 0.0 108.356 -177.752 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 27.4 t -105.34 125.89 60.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.155 . . . . 0.0 109.286 174.068 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.8 t -74.28 160.92 30.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 108.274 -173.766 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -99.97 7.26 44.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.564 1.165 . . . . 0.0 109.639 -178.219 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.7 t 69.76 157.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 110.039 178.396 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 82.02 29.67 37.24 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.555 1.159 . . . . 0.0 110.947 179.871 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 64.0 m-85 -145.52 175.19 10.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 0.786 . . . . 0.0 111.014 -179.898 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 67.2 t -59.17 -50.48 79.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 -178.131 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 113.39 -9.99 24.26 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.466 1.104 . . . . 0.0 110.993 178.08 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -55.68 -69.03 0.15 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 0.781 . . . . 0.0 109.316 179.539 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.5 13.52 4.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.466 1.103 . . . . 0.0 110.32 174.411 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 12.1 m 60.53 43.7 12.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 108.295 -178.443 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 35.7 tt0 -111.86 -39.06 4.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.54 1.15 . . . . 0.0 110.337 178.456 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -99.58 161.0 13.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.596 -178.908 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -119.31 111.45 18.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 -176.839 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 34.0 t70 -66.87 -62.96 1.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.557 1.16 . . . . 0.0 109.243 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 7.6 mp 47.56 46.08 17.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.259 179.108 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 56.4 tp -141.73 -82.91 0.2 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.432 1.082 . . . . 0.0 109.295 179.205 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.107 . . . . 0.0 109.291 179.752 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.598 ' O ' ' C ' ' A' ' 2' ' ' VAL . 18.4 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.292 -0.632 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.739 HG22 ' N ' ' A' ' 3' ' ' SER . 0.7 OUTLIER 21.12 -92.6 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.304 -178.579 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.739 ' N ' HG22 ' A' ' 2' ' ' VAL . 11.4 t -155.31 -178.77 7.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 0.0 109.988 -178.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 10.5 p-80 -158.62 163.22 37.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 109.664 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 16.1 p90 -62.66 157.86 19.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 110.989 179.858 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 29.4 m-80 -148.09 -55.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 13.1 m-20 -139.14 144.62 38.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.362 179.407 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 30.7 p -116.11 132.66 23.14 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.511 1.132 . . . . 0.0 108.242 -178.523 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.79 -97.39 0.01 OUTLIER 'Trans proline' 0 CA--C 1.52 -0.179 0 C-N-CA 120.993 1.129 . . . . 0.0 112.262 179.386 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.4 p30 172.32 42.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.437 1.085 . . . . 0.0 109.318 179.165 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 16.6 m -65.35 160.95 20.67 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 110.013 177.791 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.9 m-70 -69.26 86.95 0.41 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.082 . . . . 0.0 109.568 178.504 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.469 ' O ' ' CB ' ' A' ' 14' ' ' GLN . 7.2 t -138.82 20.24 2.67 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 110.338 -177.121 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.469 ' CB ' ' O ' ' A' ' 13' ' ' THR . 7.7 mt-30 81.88 -41.33 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.558 1.161 . . . . 0.0 110.316 -174.844 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 1.3 t80 48.25 -163.78 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 110.925 174.005 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -147.75 145.64 28.9 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 108.307 -179.303 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -93.2 -44.92 8.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.385 1.053 . . . . 0.0 110.951 179.032 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -134.24 63.33 1.63 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.609 179.435 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.3 -176.86 19.62 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.508 1.13 . . . . 0.0 111.003 177.244 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -85.43 103.98 14.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 0.76 . . . . 0.0 110.449 179.355 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 46.0 t -96.82 142.11 29.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 108.284 -178.143 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 23.2 ptt180 -161.75 130.62 4.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.113 . . . . 0.0 110.333 179.11 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 67.6 t80 -105.16 110.39 22.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.584 1.177 . . . . 0.0 110.967 179.457 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.9 mt -65.27 108.34 1.88 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 109.326 -178.893 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 74.4 t -75.27 -27.75 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.553 1.158 . . . . 0.0 109.348 -179.174 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -68.78 -24.18 64.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 110.303 -178.24 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.468 ' O ' ' C ' ' A' ' 28' ' ' ASP . 6.6 tp10 -123.22 9.56 9.22 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 110.3 179.554 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.468 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.0 p-10 35.28 69.39 0.17 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.596 1.185 . . . . 0.0 109.386 179.35 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.8 141.45 7.63 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 179.299 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.3 Cg_endo -68.76 150.96 74.57 Favored 'Trans proline' 0 N--CA 1.465 -0.191 0 C-N-CA 120.961 1.107 . . . . 0.0 112.322 178.073 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -145.3 113.07 6.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.601 1.188 . . . . 0.0 109.279 176.212 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 9.9 t -101.54 143.59 31.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.45 1.094 . . . . 0.0 108.269 -175.361 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 14.0 t -133.87 141.57 43.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 109.333 175.603 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 7.9 t -92.87 157.35 16.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 108.325 -176.089 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -86.43 166.23 15.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.549 1.156 . . . . 0.0 109.574 179.614 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 70.3 m -76.68 138.73 40.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.402 1.064 . . . . 0.0 109.993 -178.682 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 63.8 52.58 44.26 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.524 1.14 . . . . 0.0 111.011 178.167 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.553 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 0.2 OUTLIER -140.79 -179.9 6.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 0.762 . . . . 0.0 111.017 -179.187 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.445 HG22 ' O ' ' A' ' 45' ' ' HIS . 6.1 m -87.74 165.56 2.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.492 1.12 . . . . 0.0 109.303 177.185 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -87.87 -148.17 14.62 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.564 1.165 . . . . 0.0 111.022 -179.145 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 61.06 -95.84 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 0.78 . . . . 0.0 109.319 179.697 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -108.31 -24.69 11.37 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 110.321 -175.826 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 17.6 m 72.87 54.93 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 108.305 179.862 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -100.29 -16.27 17.76 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.428 1.08 . . . . 0.0 110.331 179.214 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . 0.553 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 1.7 t60 -126.56 162.65 25.18 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.139 . . . . 0.0 109.645 -179.427 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.467 ' HB2' ' CE1' ' A' ' 38' ' ' TYR . . . -115.33 113.55 23.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.086 . . . . 0.0 109.359 -178.36 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 2.5 p-10 -62.39 158.72 16.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.445 1.091 . . . . 0.0 109.274 179.686 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -75.87 116.2 16.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.424 1.078 . . . . 0.0 109.286 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 1.6 tt -145.41 63.71 1.27 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.343 -179.718 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.322 -179.969 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 28.9 m . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 7.6 p -165.17 -45.8 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.15 . . . . 0.0 109.275 -179.647 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 71.6 p -67.14 155.67 38.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 110.045 179.527 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 83.7 t60 -144.35 125.55 14.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.62 179.301 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.407 ' CG ' ' N ' ' A' ' 6' ' ' ASN . 0.9 OUTLIER -155.09 157.89 38.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.449 1.093 . . . . 0.0 111.001 -178.613 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.407 ' N ' ' CG ' ' A' ' 5' ' ' PHE . 17.7 m-80 -133.21 -68.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 109.334 -177.639 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 12.0 m-20 -154.32 154.91 34.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.269 -178.293 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 17.6 p -94.51 121.81 62.44 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 108.335 -178.782 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.85 -176.22 1.17 Allowed 'Trans proline' 0 CA--C 1.52 -0.221 0 C-N-CA 120.954 1.103 . . . . 0.0 112.323 -176.832 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 28.0 t70 -62.13 -28.47 69.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 37.0 t -63.36 136.01 57.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.998 177.39 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.548 ' O ' ' CG ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER 69.96 6.62 5.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 109.556 -177.773 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.486 ' C ' ' O ' ' A' ' 12' ' ' HIS . 24.7 p 30.86 -105.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 110.422 -178.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 19.7 mp0 -112.54 -49.49 2.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.299 -178.811 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 2.1 t80 66.18 18.14 10.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 110.959 -178.456 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER -142.05 127.45 18.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 108.312 178.556 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.2 m-30 -55.72 -43.85 76.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.907 177.322 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.584 ' CD2' ' OH ' ' A' ' 38' ' ' TYR . 0.0 OUTLIER -160.25 96.2 1.18 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.598 176.1 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.421 ' HA2' ' ND1' ' A' ' 35' ' ' HIS . . . -172.37 -166.91 31.68 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.45 1.094 . . . . 0.0 111.024 178.556 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -83.68 160.32 21.35 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.469 0.747 . . . . 0.0 110.426 -179.934 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 50.8 t -129.54 127.29 40.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 108.289 179.837 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 70.4 mtt85 -142.94 148.49 36.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.265 -178.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 54.5 t80 -136.72 106.31 6.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 110.995 175.129 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.58 119.59 10.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 0.0 109.333 -178.58 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 57.7 t -83.74 -27.29 7.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 -173.788 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -70.04 -26.27 63.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 110.264 -177.268 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 44.0 mt-10 -118.2 4.33 11.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 110.264 179.507 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 38.2 t70 40.03 61.13 1.57 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.525 1.141 . . . . 0.0 109.256 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.2 pttp -144.61 146.16 31.15 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.26 -179.38 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.83 167.98 21.6 Favored 'Trans proline' 0 CA--C 1.519 -0.26 0 C-N-CA 121.003 1.136 . . . . 0.0 112.314 178.238 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -164.97 106.68 0.82 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.412 1.07 . . . . 0.0 109.271 179.556 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.6 t -98.16 145.64 26.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.115 . . . . 0.0 108.343 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 21.5 t -133.33 148.65 30.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 178.887 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 10.4 m -92.07 174.0 7.54 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 108.297 -178.069 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . 0.421 ' ND1' ' HA2' ' A' ' 19' ' ' GLY . 0.1 OUTLIER -109.78 47.31 0.95 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.606 1.191 . . . . 0.0 109.556 -176.239 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 66.69 144.49 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 110.019 174.695 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 57.34 50.88 61.19 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.525 1.141 . . . . 0.0 111.021 178.796 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.584 ' OH ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -127.06 165.85 18.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.418 0.716 . . . . 0.0 111.012 -176.194 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.612 HG12 ' H ' ' A' ' 40' ' ' GLY . 0.8 OUTLIER -145.37 -165.48 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 109.31 -177.111 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.612 ' H ' HG12 ' A' ' 39' ' ' VAL . . . 77.24 -141.58 26.13 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.54 1.15 . . . . 0.0 110.955 175.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -139.51 132.49 29.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 0.782 . . . . 0.0 109.277 -179.052 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 66.1 mtt85 64.84 21.79 12.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 110.346 -177.526 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 4.4 m 62.55 38.64 12.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 108.31 -178.743 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 79.8 mt-10 -79.73 -24.43 41.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.307 176.592 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . 0.428 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 2.4 t60 -125.4 162.06 25.66 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.62 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -131.22 174.8 9.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -179.442 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 12.8 p-10 -74.51 163.49 27.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 109.361 -179.824 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.606 ' N ' HD13 ' A' ' 48' ' ' LEU . 0.0 OUTLIER -151.47 173.52 14.47 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.492 1.12 . . . . 0.0 109.273 179.223 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 36.8 mt -129.12 -98.04 0.36 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.526 1.141 . . . . 0.0 109.268 179.58 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 179.887 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.588 ' O ' ' N ' ' A' ' 3' ' ' SER . 4.5 m . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.796 HG22 ' N ' ' A' ' 3' ' ' SER . 0.2 OUTLIER 28.28 -92.14 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.561 1.163 . . . . 0.0 109.326 -178.111 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.796 ' N ' HG22 ' A' ' 2' ' ' VAL . 50.7 m -52.06 145.9 9.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.474 1.109 . . . . 0.0 110.033 -175.911 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.546 ' CG ' ' O ' ' A' ' 3' ' ' SER . 29.5 p-80 51.46 -175.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.602 179.632 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 41.3 p90 -52.41 147.47 8.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.027 -177.843 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.453 ' OD1' ' N ' ' A' ' 6' ' ' ASN . 0.3 OUTLIER -147.26 -84.87 0.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.269 -179.059 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . 0.447 ' C ' ' HD3' ' A' ' 9' ' ' PRO . 0.7 OUTLIER -117.17 9.28 13.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.338 177.848 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.547 ' N ' ' CD ' ' A' ' 9' ' ' PRO . 27.4 p 45.95 46.48 3.22 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 108.301 176.501 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . 0.547 ' CD ' ' N ' ' A' ' 8' ' ' CYS . 61.1 Cg_endo -68.79 118.08 5.43 Favored 'Trans proline' 0 CA--C 1.52 -0.205 0 C-N-CA 120.946 1.097 . . . . 0.0 112.304 174.416 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.8 p30 -176.06 30.77 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.512 1.132 . . . . 0.0 109.299 173.634 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 13.8 t 54.85 162.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.569 1.168 . . . . 0.0 109.954 -171.173 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 30.4 m80 47.52 33.51 2.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.661 -176.661 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.416 HG22 ' O ' ' A' ' 8' ' ' CYS . 68.4 p -56.35 -62.5 1.68 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 0.0 110.382 -178.79 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 39.6 mt-30 -47.11 -56.94 5.66 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 110.236 176.652 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 51.95 21.08 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 110.989 177.196 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 65.3 m -153.15 147.55 25.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.546 1.154 . . . . 0.0 108.3 -177.54 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 54.8 m-85 -65.56 -35.88 82.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.15 . . . . 0.0 111.021 -179.729 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 7.3 t60 -160.1 94.88 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.654 178.555 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -179.37 149.8 8.96 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.527 1.142 . . . . 0.0 110.959 -178.789 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.476 ' HG1' ' CD2' ' A' ' 35' ' ' HIS . 0.0 OUTLIER -63.11 170.54 2.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 0.748 . . . . 0.0 110.386 178.291 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 22.2 t -122.28 150.96 41.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.346 -179.288 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 71.1 ttt180 -156.23 141.51 17.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.35 175.545 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 72.0 t80 -153.38 96.29 2.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.994 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.41 ' O ' ' N ' ' A' ' 28' ' ' ASP . 28.7 tp -60.55 105.49 0.44 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 109.258 -178.178 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 52.2 t -67.63 -25.49 33.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.607 1.192 . . . . 0.0 109.371 -174.483 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 75.4 mt-30 -62.45 -37.68 86.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.329 -177.19 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 64.0 mm-40 -120.82 7.3 10.44 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 0.0 110.33 -178.108 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.41 ' N ' ' O ' ' A' ' 24' ' ' LEU . 6.5 m-20 42.63 68.47 0.48 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 -177.831 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 25.3 mtmm -128.75 116.13 19.34 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -179.585 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.83 162.15 42.59 Favored 'Trans proline' 0 CA--C 1.52 -0.218 0 C-N-CA 121.008 1.138 . . . . 0.0 112.296 177.666 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -172.47 124.53 0.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.126 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 36.9 t -103.94 144.31 31.7 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.434 1.084 . . . . 0.0 108.336 177.837 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 95.8 t -123.6 135.61 62.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.264 -179.166 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -95.14 158.58 15.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 0.0 108.284 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . 0.476 ' CD2' ' HG1' ' A' ' 20' ' ' THR . 47.4 m170 -100.4 -74.04 0.62 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.526 1.142 . . . . 0.0 109.62 -174.84 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 8.8 p -177.71 148.82 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.589 1.18 . . . . 0.0 109.942 -178.857 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 87.81 29.66 20.28 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.529 1.143 . . . . 0.0 110.993 178.565 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 87.6 m-85 -145.66 179.33 7.51 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.504 0.767 . . . . 0.0 110.955 179.175 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 2.9 t -139.01 -54.84 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.355 -176.841 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -51.45 156.62 3.23 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.436 1.085 . . . . 0.0 111.046 -179.388 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -65.4 -41.28 93.82 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.529 0.782 . . . . 0.0 109.286 -179.114 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -82.36 -2.96 54.54 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 110.286 179.695 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 9.0 m 68.4 25.82 6.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 0.0 108.269 179.18 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 47.9 tt0 -71.48 -41.56 69.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 110.337 177.636 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 38.6 t60 -90.14 137.54 32.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.621 179.545 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -102.42 46.11 0.94 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.133 . . . . 0.0 109.29 -178.117 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 38.6 t0 61.63 162.84 0.08 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.313 -178.57 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -107.73 21.19 17.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 109.309 -179.827 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -147.18 66.04 1.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.501 1.126 . . . . 0.0 109.338 179.442 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 99.4 t . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 57.0 t -93.28 142.43 13.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 -179.777 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 21.6 m -59.75 136.58 58.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.565 1.166 . . . . 0.0 110.041 -179.869 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 29.3 p-80 -149.01 157.21 43.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.121 . . . . 0.0 109.593 -179.779 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 45.6 t80 47.49 70.39 0.42 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 -179.469 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -94.62 -157.07 0.54 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.484 1.115 . . . . 0.0 109.251 -178.467 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -85.47 11.98 9.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -178.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER 66.64 104.93 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 108.295 177.004 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.73 -175.77 1.02 Allowed 'Trans proline' 0 N--CA 1.464 -0.222 0 C-N-CA 121.011 1.14 . . . . 0.0 112.301 175.117 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.496 ' O ' ' C ' ' A' ' 11' ' ' SER . 1.5 m-20 -47.27 -65.57 0.54 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.559 1.162 . . . . 0.0 109.281 178.108 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.496 ' C ' ' O ' ' A' ' 10' ' ' ASP . 22.0 p 31.64 -98.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.019 179.751 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.432 ' N ' ' O ' ' A' ' 10' ' ' ASP . 38.8 m80 -85.56 93.23 8.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 109.629 -178.619 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.2 p -88.39 175.5 7.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.356 178.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 38.7 mt-30 52.79 25.81 4.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 110.233 -177.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.0 t80 -102.65 -12.22 17.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 111.009 -179.808 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.9 m -148.32 119.99 8.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 108.298 177.794 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 55.0 t80 -84.69 -27.17 27.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.56 1.162 . . . . 0.0 110.989 -178.538 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.6 t-160 -163.21 93.42 0.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.093 . . . . 0.0 109.603 -178.662 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 163.45 -177.17 39.47 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.47 1.106 . . . . 0.0 110.999 175.934 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.432 ' N ' ' O ' ' A' ' 33' ' ' VAL . 0.1 OUTLIER -82.12 175.59 10.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.509 0.77 . . . . 0.0 110.38 179.165 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 42.3 t -140.02 143.76 36.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 108.331 179.561 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 94.0 mtt-85 -144.87 151.43 38.71 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 1.144 . . . . 0.0 110.296 175.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 34.2 t80 -149.07 106.6 3.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 111.027 -179.66 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.7 tp -72.59 95.74 1.88 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.252 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 74.3 t -63.9 -23.81 34.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.31 -177.177 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 52.5 mt-30 -55.66 -41.14 73.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 110.329 -177.291 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 49.7 mt-10 -121.46 8.96 10.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 110.327 -179.442 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 9.7 t70 51.66 41.1 28.64 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.497 1.123 . . . . 0.0 109.339 -178.469 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 90.5 mttt -102.75 112.76 65.95 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.245 -178.509 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 60.9 Cg_endo -68.82 149.1 72.4 Favored 'Trans proline' 0 N--CA 1.464 -0.211 0 C-N-CA 120.976 1.117 . . . . 0.0 112.282 177.091 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -163.65 102.88 0.92 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 178.461 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 5.8 t -96.76 143.74 27.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 108.278 -177.504 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 20' ' ' THR . 48.9 t -105.91 108.5 25.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.132 . . . . 0.0 109.279 175.697 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -98.61 26.94 5.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 -170.427 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER 53.52 85.35 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.627 1.204 . . . . 0.0 109.619 176.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 46.6 t -45.62 141.53 2.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.143 . . . . 0.0 110.064 -177.797 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 130.95 -14.68 5.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.455 1.097 . . . . 0.0 111.067 -179.288 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 7.4 m-85 -87.46 169.38 12.27 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.405 0.709 . . . . 0.0 111.068 -178.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 59.8 t -105.45 -49.83 8.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.436 1.085 . . . . 0.0 109.287 -174.202 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -49.8 158.52 1.44 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -176.909 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -45.25 -51.34 10.91 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.438 0.728 . . . . 0.0 109.293 -179.606 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -106.42 -76.28 0.61 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 110.3 176.879 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 22.8 m -159.65 32.73 0.19 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.418 1.074 . . . . 0.0 108.32 -176.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 37.9 tt0 -78.86 -26.49 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.545 1.153 . . . . 0.0 110.262 179.816 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -134.71 159.98 39.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.597 179.536 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -150.41 132.64 15.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -177.686 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -69.25 155.78 39.83 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.146 . . . . 0.0 109.285 178.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 11.2 mp -100.61 15.85 26.74 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.548 1.155 . . . . 0.0 109.315 -179.046 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 3.6 mp -135.89 -96.34 0.24 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 109.292 -179.877 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.256 -179.913 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 1.5 p . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.9 p -82.6 -24.94 8.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 179.418 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.9 m 69.65 149.87 0.08 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 178.749 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -159.26 -166.38 1.8 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.525 178.827 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.484 ' CZ ' ' CD2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.55 154.1 1.21 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 111.03 -178.097 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.405 ' O ' ' C ' ' A' ' 7' ' ' ASP . 1.7 m120 -169.78 -176.14 2.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.029 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . 0.452 ' O ' ' C ' ' A' ' 8' ' ' CYS . 3.1 m-20 -37.36 103.55 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.323 175.009 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.572 ' SG ' ' HD3' ' A' ' 9' ' ' PRO . 0.1 OUTLIER -41.21 -63.15 0.85 Allowed Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 108.31 -168.413 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . 0.572 ' HD3' ' SG ' ' A' ' 8' ' ' CYS . 61.0 Cg_endo -68.83 104.73 1.21 Allowed 'Trans proline' 0 N--CA 1.465 -0.179 0 C-N-CA 121.018 1.145 . . . . 0.0 112.244 -173.781 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.446 ' O ' ' CB ' ' A' ' 11' ' ' SER . 65.6 m-20 -147.62 18.41 1.16 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.272 168.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.446 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 0.4 OUTLIER 158.54 132.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.972 -172.486 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 26.7 m80 59.07 29.47 19.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.514 -175.896 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 2.4 t -80.98 -2.05 46.31 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.086 . . . . 0.0 110.38 -179.006 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 46.9 mt-30 -94.67 16.48 15.53 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 110.245 176.725 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 13.1 m-85 -103.56 2.0 32.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 111.07 -179.654 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -145.41 120.2 9.9 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.519 1.137 . . . . 0.0 108.298 -178.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 43.0 m-85 -102.06 -35.32 8.98 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.097 . . . . 0.0 111.015 -179.009 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.5 t-160 -152.88 79.13 1.2 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.636 -179.559 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -171.52 165.19 38.11 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.519 1.137 . . . . 0.0 110.997 176.563 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -51.36 149.22 4.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 0.764 . . . . 0.0 110.379 179.242 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 27.8 p -124.77 128.62 49.03 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.52 1.138 . . . . 0.0 108.287 -175.374 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 42.5 mtt180 -146.92 121.06 9.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 178.508 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.5 t80 -146.74 122.76 10.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.988 179.05 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.589 ' N ' HD23 ' A' ' 24' ' ' LEU . 3.2 mt -72.89 -172.6 1.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 177.622 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.5 t -129.83 -56.34 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.464 1.102 . . . . 0.0 109.248 179.134 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 42.4 mm-40 -58.92 -30.03 67.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.341 -178.49 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.444 ' O ' ' C ' ' A' ' 28' ' ' ASP . 2.6 mp0 -110.73 -5.21 15.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 110.255 178.815 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.444 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.9 p-10 36.29 57.15 1.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.55 1.156 . . . . 0.0 109.299 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 17.7 mtmm -110.84 110.08 57.26 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 109.256 -178.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.96 155.59 68.01 Favored 'Trans proline' 0 CA--C 1.52 -0.192 0 C-N-CA 120.971 1.114 . . . . 0.0 112.265 175.891 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -171.19 113.05 0.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.319 179.214 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 18.6 m -118.95 151.31 38.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 108.334 -179.659 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 48.8 t -129.17 141.43 46.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.51 1.131 . . . . 0.0 109.376 178.793 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 1.3 m -73.67 164.31 26.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 108.341 -176.825 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -102.45 32.46 3.57 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.454 1.096 . . . . 0.0 109.677 -177.89 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 30.5 p 48.21 73.16 0.22 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 109.993 177.201 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 165.02 44.13 0.02 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 176.913 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 98.0 m-85 -159.5 -179.64 8.1 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.516 0.774 . . . . 0.0 110.965 -177.611 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 44.5 t -68.93 -64.37 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 147.83 -165.94 28.83 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.713 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 63.73 -88.81 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 0.748 . . . . 0.0 109.276 -179.705 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 75.9 mtm-85 -96.74 -21.96 17.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.441 1.088 . . . . 0.0 110.316 -176.144 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 72.55 28.57 2.19 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 108.268 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 83.6 tt0 -85.35 -41.34 15.57 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.336 -178.836 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 10.8 t60 -91.3 147.59 22.93 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 0.0 109.569 -178.158 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -109.02 105.86 15.55 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.465 1.103 . . . . 0.0 109.254 -177.361 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 32.9 t0 -65.39 162.12 18.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 109.354 178.38 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -92.21 13.54 18.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.289 -179.374 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 5.0 mp -122.09 -95.98 0.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 179.073 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.445 1.091 . . . . 0.0 109.371 179.254 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 23.5 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 38.7 t 65.62 147.12 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.438 1.086 . . . . 0.0 109.264 -179.754 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 50.6 m -91.54 131.47 36.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 109.941 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.486 ' O ' ' CD1' ' A' ' 24' ' ' LEU . 20.7 p80 -169.02 -45.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.578 -179.353 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.492 ' CZ ' ' HB2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER 166.08 161.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 110.97 -179.835 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -169.23 -169.61 0.98 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 178.038 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -60.0 171.62 0.93 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.358 179.555 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -139.52 133.14 15.66 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.288 -179.003 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.83 131.99 23.83 Favored 'Trans proline' 0 CA--C 1.52 -0.201 0 C-N-CA 121.017 1.145 . . . . 0.0 112.31 173.901 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.1 p-10 -60.99 -51.68 68.2 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.278 -179.023 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.411 ' O ' ' N ' ' A' ' 13' ' ' THR . 98.9 p 40.31 34.91 0.24 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 0.0 109.94 -179.374 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.58 ' O ' HG22 ' A' ' 13' ' ' THR . 26.5 m80 49.44 -95.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.505 1.128 . . . . 0.0 109.52 -177.365 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.58 HG22 ' O ' ' A' ' 12' ' ' HIS . 14.4 t 45.8 23.49 0.16 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.502 1.126 . . . . 0.0 110.413 179.3 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 45.4 mt-30 46.96 55.75 7.58 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.13 . . . . 0.0 110.309 179.591 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -90.6 -154.71 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 111.058 -179.788 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -64.82 104.33 0.83 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 108.319 -177.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 69.6 m-85 -72.7 -34.14 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.549 1.155 . . . . 0.0 110.998 -179.519 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 3.8 t60 -149.22 81.02 1.42 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 109.624 -178.777 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -176.09 -152.61 9.72 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.527 1.142 . . . . 0.0 110.995 178.442 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.521 ' HG1' ' CD2' ' A' ' 35' ' ' HIS . 0.0 OUTLIER -98.8 161.49 13.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.441 0.73 . . . . 0.0 110.38 177.662 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -146.93 147.87 31.19 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 108.315 179.443 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 23.8 ptt180 -164.72 144.04 7.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.484 1.115 . . . . 0.0 110.298 -179.255 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 66.1 t80 -116.35 111.15 19.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.986 179.477 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.492 ' HB2' ' CZ ' ' A' ' 5' ' ' PHE . 34.2 tp -65.18 124.23 21.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.244 179.048 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 38.6 t -87.44 -24.56 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.325 -175.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 48.5 mt-30 -59.99 -38.24 82.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.303 -176.722 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 47.6 mt-10 -124.64 14.69 8.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.268 -178.548 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.4 p-10 39.61 52.8 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 -177.795 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -122.49 134.54 24.95 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 109.252 -178.171 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.88 156.95 63.75 Favored 'Trans proline' 0 CA--C 1.52 -0.193 0 C-N-CA 120.964 1.109 . . . . 0.0 112.292 176.476 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -152.13 129.78 11.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 177.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 44.3 t -111.94 144.09 41.85 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 108.278 -178.205 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.8 t -132.34 142.99 41.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 176.23 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 8.1 t -114.99 154.11 29.41 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 108.303 -177.759 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . 0.521 ' CD2' ' HG1' ' A' ' 20' ' ' THR . 24.9 m170 -96.67 156.63 16.26 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.523 1.139 . . . . 0.0 109.582 -179.425 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 37.1 t -62.39 139.81 58.55 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.531 1.145 . . . . 0.0 110.047 -178.846 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 118.22 -16.05 11.89 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.456 1.098 . . . . 0.0 110.923 178.898 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . . . . . . . . . 68.6 m-85 -107.25 -178.64 3.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 0.751 . . . . 0.0 110.963 -178.75 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.401 ' CG2' ' N ' ' A' ' 47' ' ' ASP . 2.3 t -115.86 -63.19 2.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.416 1.072 . . . . 0.0 109.313 -175.014 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -73.24 165.49 54.8 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.537 1.148 . . . . 0.0 110.993 -175.599 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -72.92 -32.27 65.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 0.735 . . . . 0.0 109.262 179.369 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.81 -16.37 58.39 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.49 1.119 . . . . 0.0 110.256 178.143 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 3.1 m 72.3 29.73 2.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 108.31 177.619 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 10.1 tp10 -72.97 -40.4 65.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 110.248 177.388 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 18.6 t60 -102.12 146.05 28.49 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.58 1.175 . . . . 0.0 109.605 179.363 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -118.0 107.2 13.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.316 -177.842 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.401 ' N ' ' CG2' ' A' ' 39' ' ' VAL . 6.3 t70 60.25 163.3 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.133 . . . . 0.0 109.307 -177.648 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 7.3 tp -101.67 18.73 19.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.303 -179.848 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 7.9 mp 57.4 49.21 13.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 179.822 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.309 -179.858 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 14.5 p . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 12.6 m -77.53 -30.63 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 179.875 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 53.5 p -69.02 154.9 41.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 109.984 179.803 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.429 ' O ' ' O ' ' A' ' 5' ' ' PHE . 9.9 t60 -153.85 -56.27 0.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.092 . . . . 0.0 109.589 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.429 ' O ' ' O ' ' A' ' 4' ' ' HIS . 0.5 OUTLIER 59.66 132.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.996 179.46 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 15.7 m120 -156.59 132.73 9.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -177.213 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.4 m-20 59.27 -179.71 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.296 176.503 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -163.39 125.45 1.6 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 108.299 178.492 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.8 179.0 3.46 Favored 'Trans proline' 0 N--CA 1.464 -0.251 0 C-N-CA 121.038 1.159 . . . . 0.0 112.268 172.722 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 21.2 t70 -125.09 -51.38 1.67 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.591 1.182 . . . . 0.0 109.312 -175.677 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.406 ' O ' ' O ' ' A' ' 12' ' ' HIS . 47.0 t -63.6 89.46 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 109.941 -172.813 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.406 ' O ' ' O ' ' A' ' 11' ' ' SER . 22.4 m80 50.89 96.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.522 1.139 . . . . 0.0 109.527 174.611 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 14' ' ' GLN . 0.5 OUTLIER -150.32 -74.04 0.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.415 1.072 . . . . 0.0 110.445 -178.562 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.475 ' N ' ' OG1' ' A' ' 13' ' ' THR . 1.0 OUTLIER -110.62 -12.59 14.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 0.0 110.302 176.689 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.414 ' O ' ' O ' ' A' ' 14' ' ' GLN . 0.1 OUTLIER 50.45 101.7 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.399 1.062 . . . . 0.0 111.034 175.597 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -166.92 130.27 1.86 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 108.277 173.52 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 81.7 m-85 -93.53 -51.35 4.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 110.997 -179.643 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.598 ' HE2' ' CB ' ' A' ' 38' ' ' TYR . 56.8 p-80 -116.54 51.47 0.98 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.569 1.168 . . . . 0.0 109.649 178.755 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -145.53 123.07 1.81 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.526 1.142 . . . . 0.0 111.038 174.293 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -45.84 106.22 0.07 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.469 0.747 . . . . 0.0 110.336 -178.896 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 18.9 p -66.95 142.98 57.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 0.0 108.321 -174.169 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 96.2 mtt180 -148.53 141.49 24.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 110.294 176.142 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.9 t80 -136.18 103.96 5.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.127 . . . . 0.0 111.046 179.152 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.414 ' O ' ' N ' ' A' ' 28' ' ' ASP . 0.4 OUTLIER -68.97 97.49 0.86 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 -178.899 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 55.5 t -67.17 -29.78 47.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.526 1.141 . . . . 0.0 109.341 -175.64 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 58.0 mm-40 -66.33 -31.46 72.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.265 -176.065 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 61.2 mm-40 -116.67 4.47 13.11 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.557 1.16 . . . . 0.0 110.246 -179.542 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.414 ' N ' ' O ' ' A' ' 24' ' ' LEU . 33.2 t70 43.13 51.67 5.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 -177.668 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.9 mmmt -124.84 128.46 24.87 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -177.772 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.82 161.02 47.3 Favored 'Trans proline' 0 N--CA 1.464 -0.238 0 C-N-CA 120.991 1.127 . . . . 0.0 112.273 177.901 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -165.29 152.59 10.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.379 177.407 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 72.9 m -140.24 143.86 36.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.586 1.179 . . . . 0.0 108.322 177.134 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 44.0 t -114.0 90.49 1.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.135 . . . . 0.0 109.361 174.89 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 7.7 m -70.31 153.92 42.49 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 108.268 -172.335 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 5.5 m170 -104.32 136.82 43.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 109.584 -179.841 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 81.4 p -55.63 153.43 7.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.588 1.18 . . . . 0.0 110.002 -177.133 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 99.84 40.18 3.18 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.507 1.129 . . . . 0.0 111.005 179.058 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.598 ' CB ' ' HE2' ' A' ' 18' ' ' HIS . 2.6 p90 -161.58 -171.3 2.9 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.51 0.771 . . . . 0.0 111.054 178.746 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 82.1 t -85.06 -84.52 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -171.078 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 166.33 -132.24 2.58 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.512 1.132 . . . . 0.0 111.033 -175.79 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 60.94 -92.87 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 0.751 . . . . 0.0 109.295 -178.262 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? -141.43 37.61 1.69 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.484 1.115 . . . . 0.0 110.323 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 58.36 32.81 22.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 108.274 -179.2 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -93.16 -21.08 19.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 -178.131 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 1.5 t60 -131.48 150.43 52.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 109.628 -179.895 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -146.28 118.08 8.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 109.264 -178.352 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 18.4 t0 -60.41 145.55 47.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 109.306 179.296 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.796 ' O ' HD22 ' A' ' 48' ' ' LEU . 0.0 OUTLIER -149.49 19.92 0.93 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 0.0 109.274 -179.515 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 2.1 tt 59.82 69.46 0.7 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.519 1.137 . . . . 0.0 109.248 -178.3 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.318 179.915 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 57.8 t . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 6.6 t 59.63 22.33 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.503 1.127 . . . . 0.0 109.264 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 44.3 t -80.95 94.11 6.46 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.451 1.094 . . . . 0.0 110.002 -179.393 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 31.7 t60 70.79 21.55 5.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.164 . . . . 0.0 109.608 179.065 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -119.87 87.15 2.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.44 1.087 . . . . 0.0 110.934 177.486 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 2.4 m-80 -146.11 -165.85 2.31 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.512 1.133 . . . . 0.0 109.305 -175.403 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 66.72 24.72 9.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.3 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.421 ' O ' ' SG ' ' A' ' 8' ' ' CYS . 7.7 p -48.39 115.83 4.54 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 108.326 -177.501 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . 0.491 ' O ' ' CB ' ' A' ' 10' ' ' ASP . 61.2 Cg_endo -68.8 -170.95 0.36 Allowed 'Trans proline' 0 CA--C 1.52 -0.208 0 C-N-CA 120.929 1.086 . . . . 0.0 112.358 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.491 ' CB ' ' O ' ' A' ' 9' ' ' PRO . 4.7 m-20 81.46 -12.98 0.94 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 179.053 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 15.9 t 41.14 33.8 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 110.018 -179.095 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 15.4 m80 56.67 104.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.583 -179.042 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.403 HG23 ' N ' ' A' ' 14' ' ' GLN . 3.7 t -151.5 -49.04 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.415 1.072 . . . . 0.0 110.395 -179.91 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . 0.403 ' N ' HG23 ' A' ' 13' ' ' THR . 46.7 mt-30 -141.55 61.84 1.47 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.297 -177.918 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 17.1 m-85 -154.98 -52.64 0.09 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.13 . . . . 0.0 111.018 179.039 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -156.38 125.28 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 108.307 178.502 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 96.8 m-85 -95.96 -50.19 4.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 110.975 175.598 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.616 ' HE2' ' CB ' ' A' ' 38' ' ' TYR . 53.1 p-80 -109.65 61.41 0.6 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.139 . . . . 0.0 109.59 173.396 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -159.48 160.72 31.62 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.557 1.161 . . . . 0.0 111.01 -179.515 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -74.28 172.02 12.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 0.747 . . . . 0.0 110.32 179.014 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -134.73 158.34 44.38 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.471 1.107 . . . . 0.0 108.251 179.704 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 63.0 ttt180 -166.74 136.43 3.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.472 1.108 . . . . 0.0 110.296 -178.252 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 48.6 t80 -135.14 116.91 15.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 0.0 110.998 176.508 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 6.7 mp -75.41 117.11 16.85 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.247 -179.303 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 95.7 t -79.21 -26.39 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.453 1.096 . . . . 0.0 109.278 -179.411 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -67.11 -28.45 68.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 110.33 -176.272 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.421 ' O ' ' C ' ' A' ' 28' ' ' ASP . 91.4 mt-10 -125.55 8.13 7.66 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 1.103 . . . . 0.0 110.312 179.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.421 ' C ' ' O ' ' A' ' 27' ' ' GLU . 68.2 m-20 38.7 72.06 0.14 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.294 179.294 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.7 ptpt -149.31 134.7 9.64 Favored Pre-proline 0 C--N 1.326 -0.422 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 178.672 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.2 Cg_endo -68.79 166.39 26.43 Favored 'Trans proline' 0 CA--C 1.52 -0.211 0 C-N-CA 121.0 1.133 . . . . 0.0 112.292 178.676 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -164.73 117.59 1.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.125 . . . . 0.0 109.279 178.083 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 7.1 t -98.51 144.8 27.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 108.27 -178.509 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 48.0 t -136.28 148.45 27.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 0.0 109.218 177.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 54.2 m -125.25 164.85 19.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.12 . . . . 0.0 108.25 -179.578 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 75.6 m-70 -90.04 -77.82 0.39 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.557 -172.789 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 169.88 169.94 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.087 . . . . 0.0 110.049 -177.546 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 71.54 44.38 50.23 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.467 1.104 . . . . 0.0 111.02 177.524 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.616 ' CB ' ' HE2' ' A' ' 18' ' ' HIS . 3.5 p90 -162.75 -175.16 4.28 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.509 0.77 . . . . 0.0 111.013 -179.743 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.741 HG22 ' O ' ' A' ' 45' ' ' HIS . 13.7 m -83.56 -145.04 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.575 1.172 . . . . 0.0 109.331 -176.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.557 ' N ' HG23 ' A' ' 39' ' ' VAL . . . -123.05 -121.76 2.7 Favored Glycine 0 CA--C 1.529 0.934 0 O-C-N 124.462 1.101 . . . . 0.0 111.079 178.011 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 59.11 -96.79 0.07 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 0.769 . . . . 0.0 109.352 -179.563 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 80.3 mtm-85 -148.8 37.59 0.81 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 110.311 -176.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER 58.92 36.96 24.78 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 108.312 179.206 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 28.8 tt0 -85.84 -28.21 24.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.573 1.17 . . . . 0.0 110.29 -178.914 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . 0.741 ' O ' HG22 ' A' ' 39' ' ' VAL . 0.3 OUTLIER -138.21 160.17 40.12 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 1.156 . . . . 0.0 109.601 -178.849 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -139.82 119.65 13.4 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -179.291 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -93.68 22.67 5.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.381 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 65.06 -166.74 0.22 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.452 1.095 . . . . 0.0 109.322 -179.726 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 8.4 mp -82.38 -87.77 0.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 109.248 179.843 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.209 179.619 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 12.6 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -143.43 -55.11 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 179.898 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 67.31 161.16 0.17 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.473 1.108 . . . . 0.0 110.037 -179.243 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 38.8 m80 50.64 46.13 26.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.133 . . . . 0.0 109.588 -179.563 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.414 ' O ' ' CG ' ' A' ' 5' ' ' PHE . 5.7 t80 -178.83 72.61 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.462 1.101 . . . . 0.0 111.002 -179.409 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 24.0 m120 -153.41 -61.39 0.14 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.105 . . . . 0.0 109.306 -177.062 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -62.6 144.66 55.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.314 179.15 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 4.6 p -144.74 125.84 7.69 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.453 1.095 . . . . 0.0 108.297 -178.165 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.8 175.39 7.34 Favored 'Trans proline' 0 CA--C 1.52 -0.199 0 C-N-CA 120.895 1.063 . . . . 0.0 112.318 175.614 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -84.82 -57.73 3.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 -179.235 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 47.7 t -62.1 112.34 2.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 109.977 179.631 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.517 ' O ' ' CB ' ' A' ' 13' ' ' THR . 0.0 OUTLIER 68.32 150.79 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.666 -178.563 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.517 ' CB ' ' O ' ' A' ' 12' ' ' HIS . 0.5 OUTLIER 82.18 -34.64 0.09 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 110.376 -177.067 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 21.2 tt0 -89.73 33.74 0.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.297 174.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.413 ' CZ ' ' HA ' ' A' ' 12' ' ' HIS . 18.0 m-85 -79.13 69.16 5.27 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 110.945 178.872 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -160.85 127.21 4.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.444 1.09 . . . . 0.0 108.354 -179.908 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 84.0 m-85 -81.64 -28.56 33.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 111.021 179.518 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 61.5 t60 -150.23 71.64 1.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.548 1.155 . . . . 0.0 109.596 178.85 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -162.86 171.42 38.65 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.559 1.162 . . . . 0.0 111.008 179.048 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -74.91 159.04 32.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 0.752 . . . . 0.0 110.409 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 36.5 t -122.94 135.31 54.44 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.422 1.076 . . . . 0.0 108.263 -178.267 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 4.2 ttt180 -154.69 160.76 41.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 110.272 177.773 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 58.8 t80 -152.24 118.51 5.58 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.506 1.129 . . . . 0.0 110.958 178.751 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.25 118.12 13.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.272 179.093 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 76.9 t -85.68 -25.73 6.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.272 -175.255 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 73.2 mt-30 -68.71 -33.79 74.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.11 . . . . 0.0 110.308 -178.411 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.442 ' O ' ' C ' ' A' ' 28' ' ' ASP . 8.5 mp0 -116.04 9.54 14.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.428 1.08 . . . . 0.0 110.286 -179.368 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.442 ' C ' ' O ' ' A' ' 27' ' ' GLU . 3.0 p-10 36.5 66.2 0.41 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.329 -179.647 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.6 144.96 26.64 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 109.35 -179.569 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.1 Cg_endo -68.72 160.91 47.58 Favored 'Trans proline' 0 CA--C 1.52 -0.203 0 C-N-CA 121.003 1.135 . . . . 0.0 112.289 -178.467 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -161.65 99.85 1.14 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 178.087 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 6.2 t -106.16 148.85 27.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 108.318 178.67 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 14.6 t -127.94 153.77 37.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.085 . . . . 0.0 109.29 178.225 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 3.6 t -84.28 160.76 20.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 108.285 179.546 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -94.05 8.67 40.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 109.537 -178.113 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 3.3 t 70.3 146.56 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 110.011 178.816 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 77.26 11.08 85.86 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.518 1.136 . . . . 0.0 110.95 -179.826 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.447 ' CD2' ' O ' ' A' ' 45' ' ' HIS . 7.1 m-85 -132.58 152.69 51.53 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.486 0.757 . . . . 0.0 111.038 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.56 HG12 ' N ' ' A' ' 40' ' ' GLY . 51.0 t -144.04 -92.05 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.132 . . . . 0.0 109.282 -177.069 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.56 ' N ' HG12 ' A' ' 39' ' ' VAL . . . 36.02 -132.64 0.75 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.499 1.124 . . . . 0.0 110.986 -177.447 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -117.81 105.45 11.97 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 0.732 . . . . 0.0 109.285 176.925 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 7.8 ttp180 75.37 31.48 0.78 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 110.312 -179.697 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 39.7 m 67.87 46.09 1.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 108.254 178.297 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -91.96 -30.86 15.87 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 110.321 177.719 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . 0.447 ' O ' ' CD2' ' A' ' 38' ' ' TYR . 20.9 t60 -98.92 157.19 16.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.546 1.154 . . . . 0.0 109.62 -178.162 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -115.95 105.19 12.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.235 179.725 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 21.7 t70 -67.15 146.13 54.56 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.429 1.081 . . . . 0.0 109.299 -179.808 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 8.5 tp 70.35 140.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.35 -179.779 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -138.33 -96.08 0.19 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 109.253 179.836 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.413 1.07 . . . . 0.0 109.383 179.727 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 13.4 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 61.1 t -84.73 143.46 11.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.476 1.11 . . . . 0.0 109.253 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.0 p -60.04 145.19 47.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.993 -179.561 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 22.7 p-80 -154.01 154.63 34.08 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.581 -179.641 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 15.6 t80 49.05 73.45 0.23 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 111.057 179.053 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 10.4 m120 -108.43 -85.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 -178.817 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.6 t0 -141.28 15.97 2.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.264 179.781 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER 68.02 130.71 0.03 OUTLIER Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.577 1.173 . . . . 0.0 108.333 -179.89 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 61.0 Cg_endo -68.79 -178.77 2.12 Favored 'Trans proline' 0 N--CA 1.464 -0.206 0 C-N-CA 120.974 1.116 . . . . 0.0 112.313 179.407 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 17.0 p-10 -67.71 -20.25 65.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.921 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . . . . . . . . . 3.9 m -49.72 -36.21 24.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 0.0 110.042 178.694 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 21.6 m80 -123.08 51.59 1.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.62 179.157 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 11.6 t -62.06 -22.59 65.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 110.412 -177.559 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -107.0 -103.22 0.35 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.253 178.765 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 59.83 14.11 3.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.982 -176.43 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . . . . . . . . . 1.1 p -174.83 161.82 3.12 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.505 1.128 . . . . 0.0 108.241 179.11 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 7.2 t80 -73.58 -53.96 9.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.44 1.087 . . . . 0.0 110.969 -175.056 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.547 ' CD2' ' CE2' ' A' ' 38' ' ' TYR . 0.6 OUTLIER -164.28 53.83 0.14 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.618 -179.852 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -119.56 -166.07 13.22 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.549 1.155 . . . . 0.0 110.981 175.387 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.564 ' CB ' HG22 ' A' ' 33' ' ' VAL . 0.2 OUTLIER -78.94 175.71 10.3 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 0.774 . . . . 0.0 110.429 177.459 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' CYS . . . . . . . . . . . . . 8.4 t -134.23 149.18 50.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 108.301 -177.559 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ARG . . . . . . . . . . . . . 8.7 ptm180 -157.88 150.56 22.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.344 177.923 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.424 ' CE2' HG22 ' A' ' 25' ' ' VAL . 5.9 t80 -154.35 108.48 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 111.037 178.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.407 ' O ' ' N ' ' A' ' 28' ' ' ASP . 0.5 OUTLIER -75.73 90.5 2.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.598 1.186 . . . . 0.0 109.345 -179.811 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.424 HG22 ' CE2' ' A' ' 23' ' ' PHE . 55.1 t -64.81 -27.87 43.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 109.312 -176.266 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -67.11 -25.8 66.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.152 . . . . 0.0 110.314 -176.382 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 55.9 mm-40 -125.18 8.05 7.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 110.361 -179.872 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . 0.407 ' N ' ' O ' ' A' ' 24' ' ' LEU . 30.8 t0 44.39 69.5 0.42 Allowed 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.505 1.128 . . . . 0.0 109.34 -177.852 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 87.0 mttt -132.15 89.21 38.3 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.323 -178.918 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' PRO . . . . . . . . . . . . . 61.3 Cg_endo -68.8 144.28 58.68 Favored 'Trans proline' 0 CA--C 1.52 -0.221 0 C-N-CA 120.952 1.101 . . . . 0.0 112.284 176.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -168.14 173.07 8.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.269 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -129.51 177.78 6.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.575 1.172 . . . . 0.0 108.257 176.755 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.564 HG22 ' CB ' ' A' ' 20' ' ' THR . 0.5 OUTLIER -141.15 157.66 22.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.443 1.089 . . . . 0.0 109.269 179.33 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -87.9 157.58 18.93 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 108.265 -174.843 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -101.08 3.63 41.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.545 1.153 . . . . 0.0 109.687 178.011 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . . . . . . . . . 1.5 m 75.32 138.68 0.06 Allowed 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.47 1.107 . . . . 0.0 109.995 178.309 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . 111.03 -8.19 29.28 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.421 1.075 . . . . 0.0 111.035 178.514 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' TYR . . . . . 0.547 ' CE2' ' CD2' ' A' ' 18' ' ' HIS . 5.3 p90 -161.71 168.38 23.38 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.575 0.809 . . . . 0.0 111.013 -178.498 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.553 HG23 ' N ' ' A' ' 40' ' ' GLY . 5.5 m -145.38 -151.89 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.424 1.078 . . . . 0.0 109.278 179.434 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.614 ' O ' ' HB3' ' A' ' 41' ' ' ALA . . . 116.31 43.98 0.63 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 172.923 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' A' ' 40' ' ' GLY . . . 80.43 -66.82 0.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 0.796 . . . . 0.0 109.334 176.527 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ARG . . . . . . . . . . . . . 12.2 ttt180 -110.42 12.73 22.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.433 1.083 . . . . 0.0 110.322 -174.331 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.532 ' HB3' ' CE2' ' A' ' 38' ' ' TYR . 72.7 m 69.66 74.11 0.23 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.513 1.133 . . . . 0.0 108.309 176.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -136.91 -42.51 0.58 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.262 -177.622 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -88.63 135.33 33.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.418 1.073 . . . . 0.0 109.581 -177.498 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -103.67 110.27 22.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.339 -176.737 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 16.2 t0 -52.71 146.16 10.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.534 1.146 . . . . 0.0 109.318 179.818 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . . . . . . . . . 4.2 mp -117.45 -59.72 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 179.872 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -156.44 60.9 0.55 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.598 1.186 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.607 1.192 . . . . 0.0 109.319 179.957 . . . . . . . . 0 0 . 1 stop_ save_