data_1ze7_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 1ze7 _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 full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.058 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.9 p-10 -82.09 -13.29 57.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 1.0 111.062 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.07 -39.32 65.96 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.135 . . . . 1.0 109.279 178.331 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -79.68 1.21 27.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 1.0 110.283 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 18.7 t80 -143.92 51.33 1.32 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 1.0 111.028 -179.328 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.53 127.52 32.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 1.0 110.301 -179.502 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 13.8 m-70 -144.16 14.89 1.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 1.0 109.549 179.456 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -67.69 -16.05 63.95 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 109.318 -178.482 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.9 m -60.5 -21.01 61.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 1.0 109.976 178.088 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -128.16 50.59 0.88 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.519 1.137 . . . . 1.0 111.01 178.714 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 27.5 t80 -134.14 128.14 33.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.446 0.733 . . . . 1.0 111.032 -178.474 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.446 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.0 OUTLIER -93.46 149.4 21.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 1.0 110.315 179.81 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 5.4 p -78.11 15.14 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 1.0 109.255 -175.081 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.446 ' H ' ' C ' ' A' ' 11' ' ' GLU . 11.4 m170 -68.94 -39.54 79.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 1.0 109.55 178.382 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 77.2 t60 -100.02 134.36 43.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.158 . . . . 1.0 109.598 -179.51 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 93.4 mt-30 -62.19 133.79 55.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 1.0 110.322 -179.547 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 29.2 mtpp -83.5 63.41 7.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 109.3 -179.379 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.053 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.4 m-20 -88.84 134.09 34.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 1.0 110.993 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -86.94 -22.24 25.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.559 1.162 . . . . 1.0 109.32 176.824 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -99.99 173.32 6.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 1.0 110.325 -178.881 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 60.0 t80 -75.48 153.29 37.63 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.485 1.116 . . . . 1.0 111.01 176.611 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 10.5 mmt-85 -61.21 113.02 2.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 1.0 110.317 -179.027 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -141.5 12.63 2.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 1.0 109.648 178.387 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -120.3 113.92 21.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.507 1.13 . . . . 1.0 109.297 -178.215 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.4 p -84.34 55.06 3.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 1.0 110.03 -178.41 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 170.21 48.05 0.03 OUTLIER Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.452 1.095 . . . . 1.0 111.027 179.45 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 22.7 t80 -157.04 154.11 29.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 0.736 . . . . 1.0 110.993 179.434 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -133.54 157.27 46.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 1.0 110.32 179.48 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 35.4 m -69.59 -2.56 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 1.0 109.308 -175.921 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 10.4 m170 -67.29 -34.41 77.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 1.0 109.64 -179.443 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 10.5 t60 -97.37 132.67 42.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 1.0 109.585 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 78.5 mm-40 -72.34 129.98 39.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 1.0 110.329 -177.671 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.6 tptm -80.92 67.01 6.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 1.0 109.287 -178.088 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.45 1.094 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.012 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -154.25 -164.85 1.94 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 1.0 111.008 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.83 140.0 58.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 1.0 109.285 179.889 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -71.6 -11.63 60.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 1.0 110.288 -179.704 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 76.8 m-85 -128.9 128.23 43.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 1.0 110.993 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 9.3 mtt-85 -144.88 167.7 22.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 1.0 110.309 -178.466 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 14.3 p-80 -87.83 -10.04 52.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 1.0 109.589 177.804 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 23.7 m-20 -71.41 100.56 2.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 1.0 109.278 -179.832 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.5 t -83.2 58.19 4.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 1.0 110.034 -179.304 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 159.69 46.31 0.02 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.492 1.12 . . . . 1.0 110.993 -178.807 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 40.8 t80 -148.75 134.17 18.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 0.758 . . . . 1.0 111.037 -179.13 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.47 148.43 23.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 1.0 110.303 -178.289 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.4 t -82.6 64.84 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 1.0 109.304 -175.928 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 18.3 m-70 -121.88 -42.1 2.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 1.0 109.578 177.44 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 74.6 t60 -99.95 131.63 45.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 1.0 109.597 179.702 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 23.7 tt0 -71.7 141.7 49.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 1.0 110.265 -179.395 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 33.4 ttmt -131.72 -36.14 1.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 1.0 109.289 -179.388 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.42 1.075 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.043 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -160.13 -37.84 0.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 1.0 111.025 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -81.17 -39.97 24.67 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 1.0 109.314 179.15 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.482 ' H ' ' CD ' ' A' ' 3' ' ' GLU . 0.4 OUTLIER -80.23 -22.08 42.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.556 1.16 . . . . 1.0 110.314 178.262 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 91.5 m-85 -135.57 86.75 2.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 1.0 110.963 179.599 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 2.7 mmp_? -65.18 139.08 58.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 1.0 110.271 -178.385 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -151.87 166.14 32.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 1.0 109.627 -177.354 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -69.07 -17.05 63.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 1.0 109.302 179.605 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 44.6 t -66.09 -11.38 48.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 1.0 109.973 178.076 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -140.23 50.05 0.77 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.434 1.084 . . . . 1.0 111.021 177.476 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 16.3 t80 -144.56 160.13 41.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 0.78 . . . . 1.0 111.005 -177.855 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -137.47 159.7 41.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 1.0 110.309 -179.595 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.1 t -79.95 55.95 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 1.0 109.345 -177.789 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 12.9 m170 -116.07 -48.26 2.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 1.0 109.603 177.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 79.6 t60 -99.96 154.99 17.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 1.0 109.634 -178.826 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -91.03 137.55 32.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 1.0 110.298 179.719 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -69.81 -30.94 68.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.0 109.292 179.251 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.051 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -154.65 178.22 10.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 1.0 111.024 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -100.03 167.05 10.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 1.0 109.269 179.643 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -88.75 6.22 39.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 1.0 110.265 -179.531 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -157.52 169.73 24.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 111.01 -179.426 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 29.5 mtt-85 -141.67 153.37 44.66 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 1.0 110.325 -179.268 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 30.9 m170 -128.55 15.65 6.52 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 1.0 109.598 179.179 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -68.17 -18.41 64.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 1.0 109.277 -178.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 97.2 p -67.06 -12.52 60.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 1.0 109.997 178.135 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -137.02 47.08 0.98 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.485 1.116 . . . . 1.0 111.065 178.51 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 15.6 t80 -135.98 157.07 47.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 0.756 . . . . 1.0 111.013 -178.168 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 12.7 pt-20 -141.11 165.83 26.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 1.0 110.285 -179.243 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 20.3 t -79.02 70.98 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 1.0 109.296 -173.909 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 33.8 m170 -137.09 -62.8 0.62 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 109.608 176.75 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 80.6 t60 -71.48 147.28 47.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 109.586 179.462 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 80.1 mt-30 -91.64 132.86 36.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 1.0 110.324 -179.089 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 99.7 mttt -82.26 64.84 7.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 1.0 109.261 -178.828 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.06 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -72.29 -12.49 61.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 1.0 110.971 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.54 -25.1 68.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 1.0 109.295 179.386 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.9 tt0 -66.24 -7.84 20.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 1.0 110.322 -179.028 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 10.1 t80 -128.68 33.65 4.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 1.0 110.991 178.325 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.5 mtm105 -138.3 -46.7 0.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 1.0 110.308 -179.811 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 27.1 t-80 -153.85 152.43 30.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 1.0 109.559 -178.187 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -72.15 -16.8 61.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 1.0 109.281 179.9 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 45.6 t -65.9 -11.83 50.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 1.0 109.972 179.676 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -135.31 45.98 1.07 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.498 1.124 . . . . 1.0 111.004 178.216 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 21.0 t80 -125.32 130.22 51.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.455 0.738 . . . . 1.0 111.05 -177.007 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.403 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.0 OUTLIER -99.87 154.66 18.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 1.0 110.34 179.065 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.6 p -76.05 8.69 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 1.0 109.314 -175.893 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.403 ' H ' ' C ' ' A' ' 11' ' ' GLU . 10.8 m170 -68.16 -47.62 67.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.155 . . . . 1.0 109.63 178.37 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 18.5 t60 -88.66 130.61 35.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 1.0 109.564 179.621 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 79.8 mm-40 -78.19 117.9 19.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 1.0 110.257 -178.211 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 69.7 tttt -82.3 65.0 7.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 1.0 109.342 -178.14 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.017 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -77.39 74.76 3.95 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 1.0 110.992 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -64.09 -41.44 97.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 1.0 109.246 176.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -99.97 153.82 18.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 1.0 110.287 176.527 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 39.4 t80 -65.75 153.4 41.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 1.0 110.985 179.439 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 -85.19 100.17 11.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 1.0 110.329 -179.582 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -154.37 169.84 22.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.147 . . . . 1.0 109.601 179.615 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -52.12 120.95 5.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 1.0 109.287 -179.487 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 35.6 m -128.5 30.91 5.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 1.0 109.989 -179.793 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.28 48.93 0.07 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.51 1.131 . . . . 1.0 111.041 -179.714 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 19.6 t80 -152.59 153.68 33.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 1.0 111.009 -178.923 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -128.98 152.34 48.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 1.0 110.29 179.306 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 22.0 t -79.29 69.02 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 1.0 109.32 -177.252 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.4 m-70 -131.62 -43.95 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 1.0 109.607 177.768 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 72.5 t60 -89.5 141.66 28.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.145 . . . . 1.0 109.612 178.758 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 96.8 mt-30 -66.3 141.16 58.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 1.0 110.285 -179.042 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 31.9 ttpt -151.89 154.6 36.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 1.0 109.319 -179.777 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.005 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.3 p-10 -70.66 -21.0 62.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 1.0 111.02 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.61 -25.43 63.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 1.0 109.287 178.5 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 39.4 mt-10 -81.67 -32.62 31.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.31 179.613 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 13.4 t80 -158.26 121.25 3.83 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.52 1.138 . . . . 1.0 110.998 178.395 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 4.4 mtp85 -85.94 158.78 19.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 1.0 110.29 -177.903 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 69.2 m-70 -133.65 161.62 34.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 1.0 109.585 179.357 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -69.21 -19.36 63.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 1.0 109.289 -179.33 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.9 p -77.63 -4.71 47.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 1.0 110.003 178.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -169.57 64.49 0.18 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.466 1.104 . . . . 1.0 110.987 -179.633 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -98.47 170.09 9.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.421 0.718 . . . . 1.0 110.999 -177.12 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 13.9 pt-20 -149.49 160.59 43.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 1.0 110.328 179.801 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 11.2 p -80.29 78.99 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 1.0 109.253 -174.36 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 46.1 m80 -143.67 -51.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 1.0 109.598 177.909 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 80.1 t60 -99.98 144.38 29.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 1.0 109.591 -178.919 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 4.9 pp0? -95.73 152.0 18.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 1.0 110.301 179.793 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.1 ptpt -147.89 47.26 1.09 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 1.0 109.279 179.705 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.067 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -156.5 167.82 29.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 1.0 111.006 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -96.89 -16.73 20.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 1.0 109.329 178.185 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 34.8 tt0 -90.67 132.03 36.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 110.331 179.481 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 92.5 m-85 -69.4 111.5 5.32 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 1.0 110.955 -179.794 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 8.8 mtt85 -142.35 163.82 31.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 1.0 110.299 179.386 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 80.9 m-70 -71.57 164.37 25.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.107 . . . . 1.0 109.601 176.26 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -63.97 -16.43 61.55 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 1.0 109.308 -179.324 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.4 m -66.15 -16.97 64.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 1.0 109.975 177.918 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -147.45 43.09 0.86 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.533 1.146 . . . . 1.0 111.019 179.425 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 33.9 t80 -159.92 119.73 2.91 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.483 0.754 . . . . 1.0 111.04 -179.163 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.4 ' C ' ' H ' ' A' ' 13' ' ' HIS . 28.5 mt-10 -76.78 150.59 36.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.143 . . . . 1.0 110.286 -177.491 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.4 p -82.73 20.19 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 1.0 109.304 -173.81 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.4 ' H ' ' C ' ' A' ' 11' ' ' GLU . 34.7 m170 -66.33 -48.17 71.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 1.0 109.611 178.454 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 33.2 t60 -99.96 115.82 30.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.0 109.658 178.636 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.7 mp0 -58.51 142.6 48.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 1.0 110.303 -176.507 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.5 pttp -141.32 164.47 30.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.418 1.074 . . . . 1.0 109.263 -179.292 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.01 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -152.31 -174.97 5.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 1.0 111.028 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -100.0 156.72 17.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 1.0 109.307 -178.07 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.8 mt-10 -78.35 6.68 7.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 1.0 110.319 179.588 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.6 t80 -80.88 -2.02 45.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 1.0 110.987 179.703 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 29.3 mmt180 -66.34 160.89 23.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 1.0 110.347 179.919 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 32.1 p-80 -63.37 119.45 9.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.564 1.165 . . . . 1.0 109.596 -179.679 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -62.8 109.96 1.6 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 1.0 109.345 -179.816 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.5 p -131.55 14.31 4.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 1.0 110.024 179.669 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -170.89 36.95 0.17 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.46 1.1 . . . . 1.0 110.995 178.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 56.6 t80 -155.82 139.41 15.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 0.742 . . . . 1.0 111.041 -177.17 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -91.85 142.93 27.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 1.0 110.289 -178.746 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.6 p -80.42 13.21 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 1.0 109.299 -174.814 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 20.6 m170 -71.86 -55.09 8.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 1.0 109.582 176.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 19.4 t60 -82.19 130.39 35.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 1.0 109.569 -179.214 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 21.3 pt20 -61.82 149.71 39.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 1.0 110.277 179.889 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 50.3 pttt -139.62 163.16 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.145 . . . . 1.0 109.339 179.753 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.039 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -154.73 174.58 14.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 1.0 111.045 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.05 106.21 4.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 1.0 109.297 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 54.7 mt-10 -69.78 -0.56 7.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 1.0 110.3 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 64.6 m-85 -86.78 -10.09 54.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 1.0 111.001 179.452 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 14.1 ttp-105 -85.5 160.14 19.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.127 . . . . 1.0 110.286 -179.75 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 38.9 m170 -67.25 -17.47 64.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 1.0 109.583 -177.883 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -63.88 -21.06 66.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 1.0 109.338 -179.732 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.8 t -70.8 -1.3 11.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 1.0 110.037 -179.539 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -151.74 30.91 0.92 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.522 1.139 . . . . 1.0 111.024 178.91 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 35.7 t80 -154.63 122.37 5.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 0.763 . . . . 1.0 111.026 179.879 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.438 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -84.15 147.99 27.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.488 1.117 . . . . 1.0 110.319 179.493 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 5.1 p -79.9 17.71 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 1.0 109.319 -175.612 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.438 ' H ' ' C ' ' A' ' 11' ' ' GLU . 11.9 m170 -69.72 -39.77 76.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 1.0 109.608 178.496 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 33.2 t60 -99.93 147.75 25.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 1.0 109.589 -179.122 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 95.6 mt-30 -61.07 117.17 5.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 1.0 110.253 -179.472 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 31.3 ttmt -81.58 68.34 7.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 1.0 109.317 -179.694 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.03 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 62.1 m-20 -82.08 162.76 22.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 1.0 111.038 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -93.84 -33.61 13.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 1.0 109.369 177.799 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.49 165.03 12.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 1.0 110.319 -179.513 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 71.4 t80 -74.6 95.28 2.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 1.0 110.997 179.712 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 17.9 mtm105 -138.67 158.54 44.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.118 . . . . 1.0 110.329 179.521 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 64.9 m-70 -91.0 3.33 55.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 1.0 109.592 -176.488 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -68.05 -21.33 65.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 1.0 109.331 -179.672 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 25.7 m -73.51 0.05 13.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 1.0 110.007 179.448 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -148.74 35.81 1.09 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.54 1.15 . . . . 1.0 111.018 179.365 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 49.2 t80 -149.98 129.3 12.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 0.763 . . . . 1.0 110.99 -179.134 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.445 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -88.34 147.34 24.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 1.0 110.325 179.59 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 5.1 p -79.25 16.99 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 1.0 109.318 -174.551 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.445 ' H ' ' C ' ' A' ' 11' ' ' GLU . 11.6 m170 -68.4 -45.04 73.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 1.0 109.604 178.631 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 80.2 t60 -99.99 151.17 21.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 1.0 109.627 -179.721 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -69.97 113.73 7.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 1.0 110.295 -179.912 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 38.2 ttpt -64.89 144.5 57.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 1.0 109.298 179.001 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.147 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.035 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 44.3 t0 -155.04 171.32 19.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 1.0 111.042 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -77.78 150.77 34.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 1.0 109.314 -179.256 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.1 mt-10 -87.14 41.85 1.0 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 1.0 110.296 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 17.6 t80 -83.63 48.79 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 1.0 111.037 -179.606 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.6 mtt85 -143.19 165.78 26.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 1.0 110.319 -178.255 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 73.5 m-70 -70.89 -11.82 61.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 1.0 109.612 179.406 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -65.8 -18.4 65.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 1.0 109.302 179.859 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 80.5 p -62.79 -21.29 65.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 110.012 179.128 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -131.88 52.15 0.83 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.544 1.152 . . . . 1.0 111.008 178.475 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.4 ' HH ' ' C ' ' A' ' 14' ' ' HIS . 54.5 t80 -141.8 128.86 20.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 0.751 . . . . 1.0 111.015 -177.137 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.44 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -87.42 151.48 23.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 1.0 110.289 178.748 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 6.0 p -81.8 25.74 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 1.0 109.305 -174.843 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.44 ' H ' ' C ' ' A' ' 11' ' ' GLU . 34.6 m170 -73.57 -47.95 36.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 1.0 109.64 177.539 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.4 ' C ' ' HH ' ' A' ' 10' ' ' TYR . 37.1 t60 -100.06 158.6 15.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 1.0 109.565 -179.473 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 95.5 mt-30 -61.11 -66.8 0.48 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 1.0 110.276 -178.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 35.4 tptt -161.09 -56.76 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 1.0 109.287 179.566 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.047 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -73.42 143.33 46.77 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.536 1.148 . . . . 1.0 111.01 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -94.23 -5.23 47.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 1.0 109.317 -179.848 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -100.0 172.7 7.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 1.0 110.259 179.498 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 19.8 t80 -76.45 54.7 0.95 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 1.0 111.019 178.815 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 48.2 ttt180 -73.62 -20.19 60.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 1.0 110.294 -178.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.3 m-70 -131.58 142.38 49.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 1.0 109.622 -179.278 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -68.05 111.07 4.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 1.0 109.34 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.2 t -82.85 52.59 2.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 1.0 110.021 179.224 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 151.02 74.67 0.01 OUTLIER Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.509 1.131 . . . . 1.0 111.025 -178.796 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.467 ' CZ ' ' HE3' ' A' ' 16' ' ' LYS . 21.8 t80 -154.52 158.61 40.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 0.737 . . . . 1.0 110.997 -176.807 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.428 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -127.55 155.94 43.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.146 . . . . 1.0 110.313 178.845 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.9 p -76.81 10.12 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.091 . . . . 1.0 109.261 -175.238 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.428 ' H ' ' C ' ' A' ' 11' ' ' GLU . 18.7 m170 -69.09 -63.17 1.11 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 1.0 109.603 179.17 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 20.0 t-160 -76.7 116.59 17.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.0 109.587 179.689 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.1 pm0 -67.68 152.94 44.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 1.0 110.293 -179.518 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.467 ' HE3' ' CZ ' ' A' ' 10' ' ' TYR . 4.3 ptpt -150.41 149.16 29.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 1.0 109.357 179.798 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.082 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 15.8 t0 -155.47 177.06 11.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.427 1.08 . . . . 1.0 110.988 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.95 158.99 32.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 1.0 109.297 179.723 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 7.1 mm-40 -68.56 -4.69 16.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 1.0 110.318 -179.156 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 34.0 m-85 -78.7 -4.43 49.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 111.009 -179.833 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 89.8 mtm-85 -139.36 117.9 12.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 1.0 110.307 179.889 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 17.1 p80 -160.32 179.42 8.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 1.0 109.586 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 11.5 t0 -136.78 19.57 3.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 1.0 109.276 179.256 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 53.3 p -68.64 -26.52 65.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 1.0 109.985 -179.374 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.28 54.17 4.19 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.441 1.088 . . . . 1.0 110.988 178.804 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 40.1 t80 -152.44 157.8 41.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 0.782 . . . . 1.0 110.967 -179.508 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -127.23 148.51 50.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 1.0 110.287 -179.774 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.0 p -73.16 2.46 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 1.0 109.27 -176.012 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 18.8 m170 -66.36 -37.46 85.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 1.0 109.614 -179.126 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 26.7 t60 -99.99 144.22 29.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 1.0 109.622 179.468 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 19.7 mp0 -99.72 147.51 25.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 1.0 110.283 179.436 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 37.6 pttt -146.98 31.8 0.93 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.15 . . . . 1.0 109.295 179.467 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.034 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -82.73 175.06 10.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 1.0 111.021 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.43 137.01 47.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 1.0 109.267 178.143 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.3 mt-10 -80.67 65.14 5.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 1.0 110.271 -179.197 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 10.3 t80 -143.68 25.23 1.66 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 1.0 110.981 179.571 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 53.1 mtt180 -81.42 85.74 6.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 1.0 110.333 179.525 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.0 t-80 -159.32 154.31 24.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 1.0 109.552 179.601 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -71.1 -19.41 62.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 1.0 109.291 -178.788 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 64.8 p -65.62 -16.0 63.3 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.544 1.153 . . . . 1.0 110.007 178.402 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -127.9 41.87 1.53 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.483 1.115 . . . . 1.0 110.995 177.549 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 19.0 t80 -140.23 168.98 18.54 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 0.739 . . . . 1.0 110.998 -177.023 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -136.37 159.42 41.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 1.0 110.267 -179.141 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.4 p -81.25 15.32 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 1.0 109.287 -175.631 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 21.9 m170 -69.94 -53.35 18.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.097 . . . . 1.0 109.569 179.016 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 79.8 t60 -99.89 116.71 32.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 1.0 109.562 -179.023 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 74.3 mm-40 -65.75 136.9 56.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 1.0 110.301 -177.67 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 48.9 mtmt -82.56 67.23 8.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 1.0 109.295 -179.396 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.071 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 18.4 m-20 -85.92 161.55 18.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 1.0 110.991 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -88.47 178.66 6.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 1.0 109.297 175.089 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 25.1 mm-40 -65.89 -8.18 20.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 1.0 110.28 -178.683 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 47.7 m-85 -73.39 -16.1 61.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 1.0 110.982 -178.94 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 32.2 ttp85 -136.57 132.1 34.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 1.0 110.29 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -143.76 157.91 44.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 1.0 109.588 -178.806 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 48.3 m-20 -134.51 -34.74 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 1.0 109.355 179.796 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.3 m -65.11 -30.3 71.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 1.0 110.018 178.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -107.06 57.56 0.44 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.484 1.115 . . . . 1.0 110.979 177.122 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 18.9 t80 -142.7 164.47 30.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 0.756 . . . . 1.0 111.038 -178.631 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.449 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.0 OUTLIER -134.65 155.09 51.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 1.0 110.311 179.539 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.7 p -78.12 14.55 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 1.0 109.33 -176.911 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . 0.449 ' H ' ' C ' ' A' ' 11' ' ' GLU . 11.7 m170 -74.57 -41.5 60.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 1.0 109.582 179.55 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 32.4 t60 -100.04 143.44 30.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 1.0 109.624 179.819 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 92.9 mt-30 -65.26 152.45 43.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.0 110.303 -179.263 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 23.6 tttt -142.73 155.06 44.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 1.0 109.314 179.874 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.065 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -77.97 160.64 28.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 1.0 111.016 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.34 -39.75 92.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 1.0 109.277 178.508 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 -87.86 54.41 3.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 1.0 110.3 177.476 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 14.3 t80 -57.22 138.77 54.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 1.0 111.037 -178.387 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -85.5 151.04 24.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 1.0 110.28 -177.893 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 80.7 m-70 -135.48 159.49 41.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 1.0 109.579 -179.851 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.76 121.72 17.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 1.0 109.282 -179.294 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 39.2 t -80.49 51.06 1.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 1.0 109.993 179.461 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 174.05 38.78 0.04 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.542 1.151 . . . . 1.0 110.975 179.525 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 27.3 t80 -155.22 164.55 38.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.542 0.789 . . . . 1.0 111.003 -179.868 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -138.56 155.01 48.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 1.0 110.274 -179.808 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.1 p -75.93 4.55 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 1.0 109.299 -175.889 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 11.2 m-70 -68.47 -37.43 80.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 1.0 109.608 178.892 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 19.1 t60 -100.05 124.28 45.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 1.0 109.582 -178.336 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 79.4 mt-30 -67.54 106.72 2.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 1.0 110.351 -179.761 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 34.9 ttmt -69.49 -32.54 71.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 1.0 109.306 -179.513 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.034 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -78.07 149.01 34.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 1.0 110.987 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -75.49 -29.84 59.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 1.0 109.331 177.172 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -99.97 148.64 24.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.431 1.082 . . . . 1.0 110.304 178.395 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 73.3 t80 -58.6 107.89 0.57 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.1 . . . . 1.0 111.001 -178.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 37.5 mtp-105 -140.68 130.69 24.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 1.0 110.291 179.591 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 66.1 m-70 -69.34 -18.9 63.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 1.0 109.616 177.031 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 26.5 t0 -73.34 -10.55 59.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 1.0 109.274 -179.577 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.1 t -69.07 -12.36 61.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 1.0 109.982 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.01 57.36 5.01 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.492 1.12 . . . . 1.0 111.0 178.163 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 15.5 t80 -147.59 149.8 33.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 1.0 110.995 -177.653 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 8.4 tt0 -131.78 160.79 34.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 1.0 110.333 179.904 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 25.1 t -76.02 78.41 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 1.0 109.303 -176.478 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 39.4 m-70 -137.44 -51.38 0.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.0 109.6 177.846 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 80.6 t60 -95.94 152.93 18.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 1.0 109.63 179.545 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 93.2 mt-30 -65.8 111.05 3.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.547 1.154 . . . . 1.0 110.242 179.672 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 42.9 tttp -83.13 65.48 8.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 1.0 109.289 -179.125 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.046 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -62.81 -28.16 69.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 1.0 110.993 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.94 -29.88 66.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 1.0 109.262 -179.735 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 40.4 mt-10 -83.29 -29.09 28.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 1.0 110.257 -178.831 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 22.8 t80 -80.81 54.26 2.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 1.0 111.025 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 19.6 mtp-105 -136.92 179.79 6.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 1.0 110.29 -178.138 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.1 m-70 -67.96 -16.87 64.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 1.0 109.606 -177.141 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 59.8 m-20 -67.36 -17.32 64.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 1.0 109.323 -178.471 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.2 p -62.64 -20.98 65.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 1.0 110.005 178.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -129.11 43.38 1.32 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.502 1.126 . . . . 1.0 110.976 178.926 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 14.0 t80 -137.4 113.62 9.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 1.0 110.999 -178.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -80.25 150.52 30.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 1.0 110.321 -179.514 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 72.4 t -74.98 89.22 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 1.0 109.311 -177.44 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 37.6 m-70 -137.63 -58.83 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 109.575 177.539 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 21.8 t60 -99.72 103.88 15.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 1.0 109.62 179.337 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 5.8 tp-100 -62.66 141.03 58.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 1.0 110.27 179.809 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -143.51 162.16 36.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 1.0 109.254 -178.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.058 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.9 p-10 -82.09 -13.29 57.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 1.0 111.062 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.07 -39.32 65.96 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.135 . . . . 1.0 109.279 178.331 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -79.68 1.21 27.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 1.0 110.283 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 18.7 t80 -143.92 51.33 1.32 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 1.0 111.028 -179.328 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.53 127.52 32.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 1.0 110.301 -179.502 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 13.8 m-70 -144.16 14.89 1.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 1.0 109.549 179.456 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -67.69 -16.05 63.95 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 109.318 -178.482 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.9 m -60.5 -21.01 61.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 1.0 109.976 178.088 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -128.16 50.59 0.88 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.519 1.137 . . . . 1.0 111.01 178.714 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 27.5 t80 -134.14 128.14 33.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.446 0.733 . . . . 1.0 111.032 -178.474 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.453 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.0 OUTLIER -93.46 149.4 21.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 1.0 110.315 179.81 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 5.4 p -78.11 15.14 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 1.0 109.255 -175.081 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.453 ' H ' ' C ' ' A' ' 11' ' ' GLU . 11.4 m170 -68.94 -39.54 79.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 1.0 109.55 178.382 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 77.2 t60 -100.02 134.36 43.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.158 . . . . 1.0 109.598 -179.51 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 93.4 mt-30 -62.19 133.79 55.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 1.0 110.322 -179.547 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 29.2 mtpp -83.5 63.41 7.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 109.3 -179.379 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.053 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.4 m-20 -88.84 134.09 34.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 1.0 110.993 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -86.94 -22.24 25.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.559 1.162 . . . . 1.0 109.32 176.824 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -99.99 173.32 6.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 1.0 110.325 -178.881 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 60.0 t80 -75.48 153.29 37.63 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.485 1.116 . . . . 1.0 111.01 176.611 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 10.5 mmt-85 -61.21 113.02 2.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 1.0 110.317 -179.027 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -141.5 12.63 2.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 1.0 109.648 178.387 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -120.3 113.92 21.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.507 1.13 . . . . 1.0 109.297 -178.215 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.4 p -84.34 55.06 3.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 1.0 110.03 -178.41 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 170.21 48.05 0.03 OUTLIER Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.452 1.095 . . . . 1.0 111.027 179.45 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 22.7 t80 -157.04 154.11 29.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 0.736 . . . . 1.0 110.993 179.434 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -133.54 157.27 46.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 1.0 110.32 179.48 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 35.4 m -69.59 -2.56 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 1.0 109.308 -175.921 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 10.4 m170 -67.29 -34.41 77.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 1.0 109.64 -179.443 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 10.5 t60 -97.37 132.67 42.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 1.0 109.585 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 78.5 mm-40 -72.34 129.98 39.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 1.0 110.329 -177.671 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.6 tptm -80.92 67.01 6.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 1.0 109.287 -178.088 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.45 1.094 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.012 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -154.25 -164.85 1.94 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 1.0 111.008 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.83 140.0 58.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 1.0 109.285 179.889 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -71.6 -11.63 60.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 1.0 110.288 -179.704 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 76.8 m-85 -128.9 128.23 43.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 1.0 110.993 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 9.3 mtt-85 -144.88 167.7 22.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 1.0 110.309 -178.466 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 14.3 p-80 -87.83 -10.04 52.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 1.0 109.589 177.804 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 23.7 m-20 -71.41 100.56 2.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 1.0 109.278 -179.832 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.5 t -83.2 58.19 4.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 1.0 110.034 -179.304 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 159.69 46.31 0.02 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.492 1.12 . . . . 1.0 110.993 -178.807 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 40.8 t80 -148.75 134.17 18.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 0.758 . . . . 1.0 111.037 -179.13 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.47 148.43 23.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 1.0 110.303 -178.289 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.4 t -82.6 64.84 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 1.0 109.304 -175.928 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 18.3 m-70 -121.88 -42.1 2.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 1.0 109.578 177.44 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 74.6 t60 -99.95 131.63 45.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 1.0 109.597 179.702 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 23.7 tt0 -71.7 141.7 49.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 1.0 110.265 -179.395 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 33.4 ttmt -131.72 -36.14 1.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 1.0 109.289 -179.388 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.42 1.075 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.043 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -160.13 -37.84 0.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 1.0 111.025 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -81.17 -39.97 24.67 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 1.0 109.314 179.15 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.497 ' H ' ' CD ' ' A' ' 3' ' ' GLU . 0.4 OUTLIER -80.23 -22.08 42.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.556 1.16 . . . . 1.0 110.314 178.262 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 91.5 m-85 -135.57 86.75 2.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 1.0 110.963 179.599 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 2.7 mmp_? -65.18 139.08 58.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 1.0 110.271 -178.385 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -151.87 166.14 32.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 1.0 109.627 -177.354 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -69.07 -17.05 63.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 1.0 109.302 179.605 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 44.6 t -66.09 -11.38 48.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 1.0 109.973 178.076 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -140.23 50.05 0.77 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.434 1.084 . . . . 1.0 111.021 177.476 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 16.3 t80 -144.56 160.13 41.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 0.78 . . . . 1.0 111.005 -177.855 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -137.47 159.7 41.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 1.0 110.309 -179.595 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.1 t -79.95 55.95 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 1.0 109.345 -177.789 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 12.9 m170 -116.07 -48.26 2.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 1.0 109.603 177.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 79.6 t60 -99.96 154.99 17.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 1.0 109.634 -178.826 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -91.03 137.55 32.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 1.0 110.298 179.719 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -69.81 -30.94 68.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.0 109.292 179.251 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.051 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -154.65 178.22 10.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 1.0 111.024 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -100.03 167.05 10.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 1.0 109.269 179.643 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.414 ' H ' ' CD ' ' A' ' 3' ' ' GLU . 0.8 OUTLIER -88.75 6.22 39.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 1.0 110.265 -179.531 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -157.52 169.73 24.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 111.01 -179.426 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 29.5 mtt-85 -141.67 153.37 44.66 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 1.0 110.325 -179.268 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 30.9 m170 -128.55 15.65 6.52 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 1.0 109.598 179.179 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -68.17 -18.41 64.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 1.0 109.277 -178.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 97.2 p -67.06 -12.52 60.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 1.0 109.997 178.135 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -137.02 47.08 0.98 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.485 1.116 . . . . 1.0 111.065 178.51 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 15.6 t80 -135.98 157.07 47.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 0.756 . . . . 1.0 111.013 -178.168 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 12.7 pt-20 -141.11 165.83 26.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 1.0 110.285 -179.243 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 20.3 t -79.02 70.98 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 1.0 109.296 -173.909 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 33.8 m170 -137.09 -62.8 0.62 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 109.608 176.75 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 80.6 t60 -71.48 147.28 47.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 109.586 179.462 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 80.1 mt-30 -91.64 132.86 36.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 1.0 110.324 -179.089 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 99.7 mttt -82.26 64.84 7.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 1.0 109.261 -178.828 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.06 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -72.29 -12.49 61.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 1.0 110.971 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.54 -25.1 68.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 1.0 109.295 179.386 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.9 tt0 -66.24 -7.84 20.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 1.0 110.322 -179.028 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 10.1 t80 -128.68 33.65 4.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 1.0 110.991 178.325 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.5 mtm105 -138.3 -46.7 0.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 1.0 110.308 -179.811 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 27.1 t-80 -153.85 152.43 30.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 1.0 109.559 -178.187 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -72.15 -16.8 61.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 1.0 109.281 179.9 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 45.6 t -65.9 -11.83 50.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 1.0 109.972 179.676 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -135.31 45.98 1.07 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.498 1.124 . . . . 1.0 111.004 178.216 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 21.0 t80 -125.32 130.22 51.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.455 0.738 . . . . 1.0 111.05 -177.007 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.408 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.0 OUTLIER -99.87 154.66 18.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 1.0 110.34 179.065 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.6 p -76.05 8.69 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 1.0 109.314 -175.893 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.408 ' H ' ' C ' ' A' ' 11' ' ' GLU . 10.8 m170 -68.16 -47.62 67.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.155 . . . . 1.0 109.63 178.37 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 18.5 t60 -88.66 130.61 35.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 1.0 109.564 179.621 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 79.8 mm-40 -78.19 117.9 19.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 1.0 110.257 -178.211 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 69.7 tttt -82.3 65.0 7.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 1.0 109.342 -178.14 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.017 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -77.39 74.76 3.95 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 1.0 110.992 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -64.09 -41.44 97.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 1.0 109.246 176.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -99.97 153.82 18.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 1.0 110.287 176.527 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 39.4 t80 -65.75 153.4 41.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 1.0 110.985 179.439 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 -85.19 100.17 11.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 1.0 110.329 -179.582 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -154.37 169.84 22.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.147 . . . . 1.0 109.601 179.615 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -52.12 120.95 5.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 1.0 109.287 -179.487 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 35.6 m -128.5 30.91 5.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 1.0 109.989 -179.793 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.28 48.93 0.07 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.51 1.131 . . . . 1.0 111.041 -179.714 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 19.6 t80 -152.59 153.68 33.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 1.0 111.009 -178.923 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -128.98 152.34 48.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 1.0 110.29 179.306 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 22.0 t -79.29 69.02 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 1.0 109.32 -177.252 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.4 m-70 -131.62 -43.95 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 1.0 109.607 177.768 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 72.5 t60 -89.5 141.66 28.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.145 . . . . 1.0 109.612 178.758 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 96.8 mt-30 -66.3 141.16 58.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 1.0 110.285 -179.042 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 31.9 ttpt -151.89 154.6 36.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 1.0 109.319 -179.777 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.005 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.3 p-10 -70.66 -21.0 62.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 1.0 111.02 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.61 -25.43 63.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 1.0 109.287 178.5 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 39.4 mt-10 -81.67 -32.62 31.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.31 179.613 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 13.4 t80 -158.26 121.25 3.83 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.52 1.138 . . . . 1.0 110.998 178.395 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 4.4 mtp85 -85.94 158.78 19.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 1.0 110.29 -177.903 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 69.2 m-70 -133.65 161.62 34.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 1.0 109.585 179.357 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -69.21 -19.36 63.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 1.0 109.289 -179.33 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.9 p -77.63 -4.71 47.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 1.0 110.003 178.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -169.57 64.49 0.18 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.466 1.104 . . . . 1.0 110.987 -179.633 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -98.47 170.09 9.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.421 0.718 . . . . 1.0 110.999 -177.12 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 13.9 pt-20 -149.49 160.59 43.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 1.0 110.328 179.801 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.578 ' O ' HG13 ' A' ' 12' ' ' VAL . 11.2 p -80.29 78.99 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 1.0 109.253 -174.36 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 46.1 m80 -143.67 -51.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 1.0 109.598 177.909 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 80.1 t60 -99.98 144.38 29.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 1.0 109.591 -178.919 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 4.9 pp0? -95.73 152.0 18.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 1.0 110.301 179.793 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.1 ptpt -147.89 47.26 1.09 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 1.0 109.279 179.705 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.067 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -156.5 167.82 29.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 1.0 111.006 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -96.89 -16.73 20.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 1.0 109.329 178.185 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 34.8 tt0 -90.67 132.03 36.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 110.331 179.481 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 92.5 m-85 -69.4 111.5 5.32 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 1.0 110.955 -179.794 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 8.8 mtt85 -142.35 163.82 31.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 1.0 110.299 179.386 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 80.9 m-70 -71.57 164.37 25.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.107 . . . . 1.0 109.601 176.26 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -63.97 -16.43 61.55 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 1.0 109.308 -179.324 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.4 m -66.15 -16.97 64.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 1.0 109.975 177.918 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -147.45 43.09 0.86 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.533 1.146 . . . . 1.0 111.019 179.425 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 33.9 t80 -159.92 119.73 2.91 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.483 0.754 . . . . 1.0 111.04 -179.163 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.408 ' C ' ' H ' ' A' ' 13' ' ' HIS . 28.5 mt-10 -76.78 150.59 36.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.143 . . . . 1.0 110.286 -177.491 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.4 p -82.73 20.19 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 1.0 109.304 -173.81 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.408 ' H ' ' C ' ' A' ' 11' ' ' GLU . 7.7 m-70 -66.33 -48.17 71.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 1.0 109.611 178.454 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 33.2 t60 -99.96 115.82 30.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.0 109.658 178.636 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.7 mp0 -58.51 142.6 48.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 1.0 110.303 -176.507 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.5 pttp -141.32 164.47 30.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.418 1.074 . . . . 1.0 109.263 -179.292 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.01 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -152.31 -174.97 5.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 1.0 111.028 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -100.0 156.72 17.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 1.0 109.307 -178.07 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.8 mt-10 -78.35 6.68 7.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 1.0 110.319 179.588 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.6 t80 -80.88 -2.02 45.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 1.0 110.987 179.703 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 29.3 mmt180 -66.34 160.89 23.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 1.0 110.347 179.919 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 32.1 p-80 -63.37 119.45 9.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.564 1.165 . . . . 1.0 109.596 -179.679 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -62.8 109.96 1.6 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 1.0 109.345 -179.816 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.5 p -131.55 14.31 4.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 1.0 110.024 179.669 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -170.89 36.95 0.17 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.46 1.1 . . . . 1.0 110.995 178.95 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 56.6 t80 -155.82 139.41 15.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 0.742 . . . . 1.0 111.041 -177.17 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -91.85 142.93 27.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 1.0 110.289 -178.746 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.6 p -80.42 13.21 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 1.0 109.299 -174.814 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 11.0 m-70 -71.86 -55.09 8.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 1.0 109.582 176.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 19.4 t60 -82.19 130.39 35.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 1.0 109.569 -179.214 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 21.3 pt20 -61.82 149.71 39.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 1.0 110.277 179.889 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 50.3 pttt -139.62 163.16 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.145 . . . . 1.0 109.339 179.753 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.039 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -154.73 174.58 14.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 1.0 111.045 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.05 106.21 4.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 1.0 109.297 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 54.7 mt-10 -69.78 -0.56 7.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 1.0 110.3 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 64.6 m-85 -86.78 -10.09 54.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 1.0 111.001 179.452 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 14.1 ttp-105 -85.5 160.14 19.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.127 . . . . 1.0 110.286 -179.75 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 38.9 m170 -67.25 -17.47 64.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 1.0 109.583 -177.883 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -63.88 -21.06 66.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 1.0 109.338 -179.732 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.8 t -70.8 -1.3 11.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 1.0 110.037 -179.539 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -151.74 30.91 0.92 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.522 1.139 . . . . 1.0 111.024 178.91 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 35.7 t80 -154.63 122.37 5.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 0.763 . . . . 1.0 111.026 179.879 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.445 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -84.15 147.99 27.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.488 1.117 . . . . 1.0 110.319 179.493 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 5.1 p -79.9 17.71 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 1.0 109.319 -175.612 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.445 ' H ' ' C ' ' A' ' 11' ' ' GLU . 11.9 m170 -69.72 -39.77 76.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 1.0 109.608 178.496 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 33.2 t60 -99.93 147.75 25.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 1.0 109.589 -179.122 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 95.6 mt-30 -61.07 117.17 5.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 1.0 110.253 -179.472 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 31.3 ttmt -81.58 68.34 7.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 1.0 109.317 -179.694 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.03 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 62.1 m-20 -82.08 162.76 22.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 1.0 111.038 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -93.84 -33.61 13.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 1.0 109.369 177.799 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.49 165.03 12.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 1.0 110.319 -179.513 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 71.4 t80 -74.6 95.28 2.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 1.0 110.997 179.712 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 17.9 mtm105 -138.67 158.54 44.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.118 . . . . 1.0 110.329 179.521 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 64.9 m-70 -91.0 3.33 55.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 1.0 109.592 -176.488 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -68.05 -21.33 65.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 1.0 109.331 -179.672 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 25.7 m -73.51 0.05 13.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 1.0 110.007 179.448 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -148.74 35.81 1.09 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.54 1.15 . . . . 1.0 111.018 179.365 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 49.2 t80 -149.98 129.3 12.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 0.763 . . . . 1.0 110.99 -179.134 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.453 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -88.34 147.34 24.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 1.0 110.325 179.59 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 5.1 p -79.25 16.99 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 1.0 109.318 -174.551 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.453 ' H ' ' C ' ' A' ' 11' ' ' GLU . 11.6 m170 -68.4 -45.04 73.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 1.0 109.604 178.631 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 80.2 t60 -99.99 151.17 21.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 1.0 109.627 -179.721 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -69.97 113.73 7.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 1.0 110.295 -179.912 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 38.2 ttpt -64.89 144.5 57.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 1.0 109.298 179.001 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.147 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.035 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 44.3 t0 -155.04 171.32 19.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 1.0 111.042 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -77.78 150.77 34.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 1.0 109.314 -179.256 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.1 mt-10 -87.14 41.85 1.0 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 1.0 110.296 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 17.6 t80 -83.63 48.79 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 1.0 111.037 -179.606 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.6 mtt85 -143.19 165.78 26.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 1.0 110.319 -178.255 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 73.5 m-70 -70.89 -11.82 61.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 1.0 109.612 179.406 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -65.8 -18.4 65.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 1.0 109.302 179.859 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 80.5 p -62.79 -21.29 65.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 110.012 179.128 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -131.88 52.15 0.83 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.544 1.152 . . . . 1.0 111.008 178.475 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 54.5 t80 -141.8 128.86 20.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 0.751 . . . . 1.0 111.015 -177.137 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.446 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -87.42 151.48 23.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 1.0 110.289 178.748 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 6.0 p -81.8 25.74 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 1.0 109.305 -174.843 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.446 ' H ' ' C ' ' A' ' 11' ' ' GLU . 34.6 m170 -73.57 -47.95 36.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 1.0 109.64 177.539 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 37.1 t60 -100.06 158.6 15.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 1.0 109.565 -179.473 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 95.5 mt-30 -61.11 -66.8 0.48 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 1.0 110.276 -178.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 35.4 tptt -161.09 -56.76 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 1.0 109.287 179.566 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.047 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -73.42 143.33 46.77 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.536 1.148 . . . . 1.0 111.01 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -94.23 -5.23 47.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 1.0 109.317 -179.848 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -100.0 172.7 7.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 1.0 110.259 179.498 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 19.8 t80 -76.45 54.7 0.95 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 1.0 111.019 178.815 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 48.2 ttt180 -73.62 -20.19 60.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 1.0 110.294 -178.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.3 m-70 -131.58 142.38 49.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 1.0 109.622 -179.278 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -68.05 111.07 4.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 1.0 109.34 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.2 t -82.85 52.59 2.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 1.0 110.021 179.224 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 151.02 74.67 0.01 OUTLIER Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.509 1.131 . . . . 1.0 111.025 -178.796 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' TYR . . . . . 0.468 ' CZ ' ' HE3' ' A' ' 16' ' ' LYS . 21.8 t80 -154.52 158.61 40.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 0.737 . . . . 1.0 110.997 -176.807 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.435 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -127.55 155.94 43.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.146 . . . . 1.0 110.313 178.845 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.9 p -76.81 10.12 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.091 . . . . 1.0 109.261 -175.238 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.435 ' H ' ' C ' ' A' ' 11' ' ' GLU . 18.7 m170 -69.09 -63.17 1.11 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 1.0 109.603 179.17 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 20.0 t-160 -76.7 116.59 17.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.0 109.587 179.689 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.1 pm0 -67.68 152.94 44.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 1.0 110.293 -179.518 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.468 ' HE3' ' CZ ' ' A' ' 10' ' ' TYR . 4.3 ptpt -150.41 149.16 29.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 1.0 109.357 179.798 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.082 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 15.8 t0 -155.47 177.06 11.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.427 1.08 . . . . 1.0 110.988 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.95 158.99 32.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 1.0 109.297 179.723 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 7.1 mm-40 -68.56 -4.69 16.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 1.0 110.318 -179.156 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 34.0 m-85 -78.7 -4.43 49.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 111.009 -179.833 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 89.8 mtm-85 -139.36 117.9 12.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 1.0 110.307 179.889 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 17.1 p80 -160.32 179.42 8.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 1.0 109.586 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 11.5 t0 -136.78 19.57 3.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 1.0 109.276 179.256 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 53.3 p -68.64 -26.52 65.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 1.0 109.985 -179.374 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.28 54.17 4.19 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.441 1.088 . . . . 1.0 110.988 178.804 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 40.1 t80 -152.44 157.8 41.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 0.782 . . . . 1.0 110.967 -179.508 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -127.23 148.51 50.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 1.0 110.287 -179.774 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.0 p -73.16 2.46 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 1.0 109.27 -176.012 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 13.8 m-70 -66.36 -37.46 85.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 1.0 109.614 -179.126 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 26.7 t60 -99.99 144.22 29.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 1.0 109.622 179.468 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 19.7 mp0 -99.72 147.51 25.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 1.0 110.283 179.436 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 37.6 pttt -146.98 31.8 0.93 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.15 . . . . 1.0 109.295 179.467 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.034 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -82.73 175.06 10.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 1.0 111.021 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.43 137.01 47.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 1.0 109.267 178.143 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.3 mt-10 -80.67 65.14 5.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 1.0 110.271 -179.197 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 10.3 t80 -143.68 25.23 1.66 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 1.0 110.981 179.571 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 53.1 mtt180 -81.42 85.74 6.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 1.0 110.333 179.525 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.0 t-80 -159.32 154.31 24.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 1.0 109.552 179.601 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -71.1 -19.41 62.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 1.0 109.291 -178.788 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 64.8 p -65.62 -16.0 63.3 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.544 1.153 . . . . 1.0 110.007 178.402 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -127.9 41.87 1.53 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.483 1.115 . . . . 1.0 110.995 177.549 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 19.0 t80 -140.23 168.98 18.54 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 0.739 . . . . 1.0 110.998 -177.023 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.402 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -136.37 159.42 41.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 1.0 110.267 -179.141 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.4 p -81.25 15.32 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 1.0 109.287 -175.631 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.402 ' H ' ' C ' ' A' ' 11' ' ' GLU . 21.9 m170 -69.94 -53.35 18.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.097 . . . . 1.0 109.569 179.016 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 79.8 t60 -99.89 116.71 32.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 1.0 109.562 -179.023 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 74.3 mm-40 -65.75 136.9 56.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 1.0 110.301 -177.67 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 48.9 mtmt -82.56 67.23 8.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 1.0 109.295 -179.396 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.071 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 18.4 m-20 -85.92 161.55 18.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 1.0 110.991 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -88.47 178.66 6.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 1.0 109.297 175.089 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 25.1 mm-40 -65.89 -8.18 20.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 1.0 110.28 -178.683 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 47.7 m-85 -73.39 -16.1 61.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 1.0 110.982 -178.94 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 32.2 ttp85 -136.57 132.1 34.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 1.0 110.29 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -143.76 157.91 44.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 1.0 109.588 -178.806 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 48.3 m-20 -134.51 -34.74 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 1.0 109.355 179.796 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.3 m -65.11 -30.3 71.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 1.0 110.018 178.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -107.06 57.56 0.44 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.484 1.115 . . . . 1.0 110.979 177.122 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 18.9 t80 -142.7 164.47 30.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 0.756 . . . . 1.0 111.038 -178.631 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.453 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.0 OUTLIER -134.65 155.09 51.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 1.0 110.311 179.539 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.7 p -78.12 14.55 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 1.0 109.33 -176.911 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' HIS . . . . . 0.453 ' H ' ' C ' ' A' ' 11' ' ' GLU . 11.7 m170 -74.57 -41.5 60.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 1.0 109.582 179.55 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 32.4 t60 -100.04 143.44 30.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 1.0 109.624 179.819 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 92.9 mt-30 -65.26 152.45 43.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.0 110.303 -179.263 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 23.6 tttt -142.73 155.06 44.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 1.0 109.314 179.874 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.065 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -77.97 160.64 28.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 1.0 111.016 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.34 -39.75 92.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 1.0 109.277 178.508 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 -87.86 54.41 3.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 1.0 110.3 177.476 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 14.3 t80 -57.22 138.77 54.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 1.0 111.037 -178.387 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -85.5 151.04 24.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 1.0 110.28 -177.893 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 80.7 m-70 -135.48 159.49 41.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 1.0 109.579 -179.851 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.76 121.72 17.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 1.0 109.282 -179.294 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 39.2 t -80.49 51.06 1.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 1.0 109.993 179.461 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 174.05 38.78 0.04 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.542 1.151 . . . . 1.0 110.975 179.525 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 27.3 t80 -155.22 164.55 38.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.542 0.789 . . . . 1.0 111.003 -179.868 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -138.56 155.01 48.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 1.0 110.274 -179.808 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.1 p -75.93 4.55 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 1.0 109.299 -175.889 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 3.1 m80 -68.47 -37.43 80.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 1.0 109.608 178.892 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 19.1 t60 -100.05 124.28 45.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 1.0 109.582 -178.336 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 79.4 mt-30 -67.54 106.72 2.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 1.0 110.351 -179.761 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 34.9 ttmt -69.49 -32.54 71.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 1.0 109.306 -179.513 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.034 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -78.07 149.01 34.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 1.0 110.987 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -75.49 -29.84 59.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 1.0 109.331 177.172 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -99.97 148.64 24.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.431 1.082 . . . . 1.0 110.304 178.395 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 73.3 t80 -58.6 107.89 0.57 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.1 . . . . 1.0 111.001 -178.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 37.5 mtp-105 -140.68 130.69 24.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 1.0 110.291 179.591 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 66.1 m-70 -69.34 -18.9 63.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 1.0 109.616 177.031 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 26.5 t0 -73.34 -10.55 59.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 1.0 109.274 -179.577 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.1 t -69.07 -12.36 61.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 1.0 109.982 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.01 57.36 5.01 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.492 1.12 . . . . 1.0 111.0 178.163 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 15.5 t80 -147.59 149.8 33.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 1.0 110.995 -177.653 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 8.4 tt0 -131.78 160.79 34.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 1.0 110.333 179.904 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 25.1 t -76.02 78.41 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 1.0 109.303 -176.478 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 39.4 m-70 -137.44 -51.38 0.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.0 109.6 177.846 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 80.6 t60 -95.94 152.93 18.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 1.0 109.63 179.545 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 93.2 mt-30 -65.8 111.05 3.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.547 1.154 . . . . 1.0 110.242 179.672 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 42.9 tttp -83.13 65.48 8.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 1.0 109.289 -179.125 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.046 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -62.81 -28.16 69.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 1.0 110.993 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.94 -29.88 66.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 1.0 109.262 -179.735 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 40.4 mt-10 -83.29 -29.09 28.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 1.0 110.257 -178.831 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 22.8 t80 -80.81 54.26 2.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 1.0 111.025 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 19.6 mtp-105 -136.92 179.79 6.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 1.0 110.29 -178.138 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.1 m-70 -67.96 -16.87 64.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 1.0 109.606 -177.141 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 59.8 m-20 -67.36 -17.32 64.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 1.0 109.323 -178.471 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.2 p -62.64 -20.98 65.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 1.0 110.005 178.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -129.11 43.38 1.32 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.502 1.126 . . . . 1.0 110.976 178.926 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 14.0 t80 -137.4 113.62 9.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 1.0 110.999 -178.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -80.25 150.52 30.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 1.0 110.321 -179.514 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 72.4 t -74.98 89.22 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 1.0 109.311 -177.44 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 37.6 m-70 -137.63 -58.83 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 109.575 177.539 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 21.8 t60 -99.72 103.88 15.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 1.0 109.62 179.337 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 5.8 tp-100 -62.66 141.03 58.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 1.0 110.27 179.809 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -143.51 162.16 36.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 1.0 109.254 -178.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.058 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.9 p-10 -82.09 -13.29 57.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 1.0 111.062 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.07 -39.32 65.96 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.135 . . . . 1.0 109.279 178.331 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.6 mp0 -79.68 1.21 27.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 1.0 110.283 179.241 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 18.7 t80 -143.92 51.33 1.32 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 1.0 111.028 -179.328 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.53 127.52 32.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 1.0 110.301 -179.502 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 13.8 m-70 -144.16 14.89 1.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 1.0 109.549 179.456 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -67.69 -16.05 63.95 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.559 1.162 . . . . 1.0 109.318 -178.482 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.9 m -60.5 -21.01 61.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.533 1.146 . . . . 1.0 109.976 178.088 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -128.16 50.59 0.88 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.519 1.137 . . . . 1.0 111.01 178.714 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 27.5 t80 -134.14 128.14 33.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.446 0.733 . . . . 1.0 111.032 -178.474 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.453 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.0 OUTLIER -93.46 149.4 21.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 1.0 110.315 179.81 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 5.4 p -78.11 15.14 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 1.0 109.255 -175.081 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.453 ' H ' ' C ' ' A' ' 11' ' ' GLU . 11.4 m170 -68.94 -39.54 79.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 1.0 109.55 178.382 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 77.2 t60 -100.02 134.36 43.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.554 1.158 . . . . 1.0 109.598 -179.51 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 93.4 mt-30 -62.19 133.79 55.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 1.0 110.322 -179.547 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 29.2 mtpp -83.5 63.41 7.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 1.0 109.3 -179.379 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.053 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.4 m-20 -88.84 134.09 34.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 1.0 110.993 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -86.94 -22.24 25.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.559 1.162 . . . . 1.0 109.32 176.824 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -99.99 173.32 6.71 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 1.0 110.325 -178.881 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 60.0 t80 -75.48 153.29 37.63 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.485 1.116 . . . . 1.0 111.01 176.611 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 10.5 mmt-85 -61.21 113.02 2.37 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 1.0 110.317 -179.027 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -141.5 12.63 2.13 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 1.0 109.648 178.387 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -120.3 113.92 21.11 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.507 1.13 . . . . 1.0 109.297 -178.215 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.4 p -84.34 55.06 3.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 1.0 110.03 -178.41 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 170.21 48.05 0.03 OUTLIER Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.452 1.095 . . . . 1.0 111.027 179.45 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 22.7 t80 -157.04 154.11 29.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 0.736 . . . . 1.0 110.993 179.434 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -133.54 157.27 46.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.09 . . . . 1.0 110.32 179.48 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 35.4 m -69.59 -2.56 2.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 1.0 109.308 -175.921 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 10.4 m170 -67.29 -34.41 77.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 1.0 109.64 -179.443 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 10.5 t60 -97.37 132.67 42.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 1.0 109.585 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 78.5 mm-40 -72.34 129.98 39.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 1.0 110.329 -177.671 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.6 tptm -80.92 67.01 6.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 1.0 109.287 -178.088 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.45 1.094 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.012 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -154.25 -164.85 1.94 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 1.0 111.008 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.83 140.0 58.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 1.0 109.285 179.889 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -71.6 -11.63 60.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 1.0 110.288 -179.704 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 76.8 m-85 -128.9 128.23 43.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 1.0 110.993 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 9.3 mtt-85 -144.88 167.7 22.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 1.0 110.309 -178.466 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 14.3 p-80 -87.83 -10.04 52.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 1.0 109.589 177.804 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 23.7 m-20 -71.41 100.56 2.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 1.0 109.278 -179.832 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.5 t -83.2 58.19 4.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 1.0 110.034 -179.304 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 159.69 46.31 0.02 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.492 1.12 . . . . 1.0 110.993 -178.807 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 40.8 t80 -148.75 134.17 18.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.489 0.758 . . . . 1.0 111.037 -179.13 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.47 148.43 23.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 1.0 110.303 -178.289 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.4 t -82.6 64.84 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 1.0 109.304 -175.928 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 18.3 m-70 -121.88 -42.1 2.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 1.0 109.578 177.44 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 74.6 t60 -99.95 131.63 45.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 1.0 109.597 179.702 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 23.7 tt0 -71.7 141.7 49.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 1.0 110.265 -179.395 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 33.4 ttmt -131.72 -36.14 1.24 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 1.0 109.289 -179.388 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.42 1.075 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.043 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -160.13 -37.84 0.05 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 1.0 111.025 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -81.17 -39.97 24.67 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.548 1.155 . . . . 1.0 109.314 179.15 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.497 ' H ' ' CD ' ' A' ' 3' ' ' GLU . 0.4 OUTLIER -80.23 -22.08 42.16 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.556 1.16 . . . . 1.0 110.314 178.262 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 91.5 m-85 -135.57 86.75 2.26 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 1.0 110.963 179.599 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 2.7 mmp_? -65.18 139.08 58.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 1.0 110.271 -178.385 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -151.87 166.14 32.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 1.0 109.627 -177.354 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -69.07 -17.05 63.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 1.0 109.302 179.605 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 44.6 t -66.09 -11.38 48.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 1.0 109.973 178.076 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -140.23 50.05 0.77 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.434 1.084 . . . . 1.0 111.021 177.476 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 16.3 t80 -144.56 160.13 41.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 0.78 . . . . 1.0 111.005 -177.855 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -137.47 159.7 41.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 1.0 110.309 -179.595 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.1 t -79.95 55.95 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.154 . . . . 1.0 109.345 -177.789 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 12.9 m170 -116.07 -48.26 2.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 1.0 109.603 177.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 79.6 t60 -99.96 154.99 17.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 1.0 109.634 -178.826 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.7 mm-40 -91.03 137.55 32.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 1.0 110.298 179.719 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 98.2 mttt -69.81 -30.94 68.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 1.0 109.292 179.251 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.051 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.0 t0 -154.65 178.22 10.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 1.0 111.024 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -100.03 167.05 10.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 1.0 109.269 179.643 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.414 ' H ' ' CD ' ' A' ' 3' ' ' GLU . 0.8 OUTLIER -88.75 6.22 39.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 1.0 110.265 -179.531 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.5 t80 -157.52 169.73 24.03 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 1.0 111.01 -179.426 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 29.5 mtt-85 -141.67 153.37 44.66 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 1.0 110.325 -179.268 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 30.9 m170 -128.55 15.65 6.52 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 1.0 109.598 179.179 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -68.17 -18.41 64.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 1.0 109.277 -178.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 97.2 p -67.06 -12.52 60.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 1.0 109.997 178.135 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -137.02 47.08 0.98 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.485 1.116 . . . . 1.0 111.065 178.51 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 15.6 t80 -135.98 157.07 47.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 0.756 . . . . 1.0 111.013 -178.168 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 12.7 pt-20 -141.11 165.83 26.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 1.0 110.285 -179.243 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 20.3 t -79.02 70.98 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 1.0 109.296 -173.909 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 33.8 m170 -137.09 -62.8 0.62 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 1.0 109.608 176.75 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 80.6 t60 -71.48 147.28 47.96 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 109.586 179.462 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 80.1 mt-30 -91.64 132.86 36.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 1.0 110.324 -179.089 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 99.7 mttt -82.26 64.84 7.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 1.0 109.261 -178.828 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.06 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.4 p-10 -72.29 -12.49 61.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 1.0 110.971 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.54 -25.1 68.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 1.0 109.295 179.386 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 12.9 tt0 -66.24 -7.84 20.86 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.465 1.103 . . . . 1.0 110.322 -179.028 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 10.1 t80 -128.68 33.65 4.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 1.0 110.991 178.325 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.5 mtm105 -138.3 -46.7 0.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 1.0 110.308 -179.811 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 27.1 t-80 -153.85 152.43 30.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 1.0 109.559 -178.187 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -72.15 -16.8 61.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 1.0 109.281 179.9 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 45.6 t -65.9 -11.83 50.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 1.0 109.972 179.676 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -135.31 45.98 1.07 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.498 1.124 . . . . 1.0 111.004 178.216 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 21.0 t80 -125.32 130.22 51.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.455 0.738 . . . . 1.0 111.05 -177.007 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.408 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.0 OUTLIER -99.87 154.66 18.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 1.0 110.34 179.065 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.6 p -76.05 8.69 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 1.0 109.314 -175.893 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.408 ' H ' ' C ' ' A' ' 11' ' ' GLU . 10.8 m170 -68.16 -47.62 67.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.155 . . . . 1.0 109.63 178.37 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 18.5 t60 -88.66 130.61 35.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 1.0 109.564 179.621 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 79.8 mm-40 -78.19 117.9 19.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 1.0 110.257 -178.211 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 69.7 tttt -82.3 65.0 7.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 1.0 109.342 -178.14 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.017 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -77.39 74.76 3.95 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.477 1.111 . . . . 1.0 110.992 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -64.09 -41.44 97.31 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 1.0 109.246 176.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -99.97 153.82 18.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 1.0 110.287 176.527 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 39.4 t80 -65.75 153.4 41.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 1.0 110.985 179.439 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 98.7 mtt180 -85.19 100.17 11.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 1.0 110.329 -179.582 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -154.37 169.84 22.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.536 1.147 . . . . 1.0 109.601 179.615 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -52.12 120.95 5.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 1.0 109.287 -179.487 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 35.6 m -128.5 30.91 5.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 1.0 109.989 -179.793 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 178.28 48.93 0.07 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.51 1.131 . . . . 1.0 111.041 -179.714 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 19.6 t80 -152.59 153.68 33.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 0.763 . . . . 1.0 111.009 -178.923 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -128.98 152.34 48.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 1.0 110.29 179.306 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 22.0 t -79.29 69.02 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 1.0 109.32 -177.252 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.4 m-70 -131.62 -43.95 1.0 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 1.0 109.607 177.768 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 72.5 t60 -89.5 141.66 28.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.145 . . . . 1.0 109.612 178.758 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 96.8 mt-30 -66.3 141.16 58.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 1.0 110.285 -179.042 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 31.9 ttpt -151.89 154.6 36.44 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 1.0 109.319 -179.777 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.005 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.3 p-10 -70.66 -21.0 62.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 1.0 111.02 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.61 -25.43 63.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 1.0 109.287 178.5 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 39.4 mt-10 -81.67 -32.62 31.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 1.0 110.31 179.613 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 13.4 t80 -158.26 121.25 3.83 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.52 1.138 . . . . 1.0 110.998 178.395 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 4.4 mtp85 -85.94 158.78 19.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.448 1.093 . . . . 1.0 110.29 -177.903 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 69.2 m-70 -133.65 161.62 34.15 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 1.145 . . . . 1.0 109.585 179.357 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -69.21 -19.36 63.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 1.0 109.289 -179.33 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.9 p -77.63 -4.71 47.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 1.0 110.003 178.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -169.57 64.49 0.18 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.466 1.104 . . . . 1.0 110.987 -179.633 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -98.47 170.09 9.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.421 0.718 . . . . 1.0 110.999 -177.12 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 13.9 pt-20 -149.49 160.59 43.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.141 . . . . 1.0 110.328 179.801 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.578 ' O ' HG13 ' A' ' 12' ' ' VAL . 11.2 p -80.29 78.99 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 1.0 109.253 -174.36 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 46.1 m80 -143.67 -51.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 1.0 109.598 177.909 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 80.1 t60 -99.98 144.38 29.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.132 . . . . 1.0 109.591 -178.919 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 4.9 pp0? -95.73 152.0 18.86 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 1.0 110.301 179.793 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.1 ptpt -147.89 47.26 1.09 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 1.0 109.279 179.705 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.067 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -156.5 167.82 29.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 1.0 111.006 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -96.89 -16.73 20.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 1.0 109.329 178.185 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 34.8 tt0 -90.67 132.03 36.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 1.0 110.331 179.481 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 92.5 m-85 -69.4 111.5 5.32 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 1.0 110.955 -179.794 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 8.8 mtt85 -142.35 163.82 31.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 1.0 110.299 179.386 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 80.9 m-70 -71.57 164.37 25.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.107 . . . . 1.0 109.601 176.26 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -63.97 -16.43 61.55 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.505 1.128 . . . . 1.0 109.308 -179.324 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.4 m -66.15 -16.97 64.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 1.0 109.975 177.918 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -147.45 43.09 0.86 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.533 1.146 . . . . 1.0 111.019 179.425 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 33.9 t80 -159.92 119.73 2.91 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.483 0.754 . . . . 1.0 111.04 -179.163 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.408 ' C ' ' H ' ' A' ' 13' ' ' HIS . 28.5 mt-10 -76.78 150.59 36.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.143 . . . . 1.0 110.286 -177.491 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.4 p -82.73 20.19 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 1.0 109.304 -173.81 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.408 ' H ' ' C ' ' A' ' 11' ' ' GLU . 34.7 m170 -66.33 -48.17 71.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.124 . . . . 1.0 109.611 178.454 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 33.2 t60 -99.96 115.82 30.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 1.0 109.658 178.636 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 12.7 mp0 -58.51 142.6 48.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 1.0 110.303 -176.507 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.5 pttp -141.32 164.47 30.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.418 1.074 . . . . 1.0 109.263 -179.292 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.01 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -152.31 -174.97 5.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.461 1.101 . . . . 1.0 111.028 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -100.0 156.72 17.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 1.0 109.307 -178.07 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 45.8 mt-10 -78.35 6.68 7.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 1.0 110.319 179.588 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.6 t80 -80.88 -2.02 45.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 1.0 110.987 179.703 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 29.3 mmt180 -66.34 160.89 23.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 1.0 110.347 179.919 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 32.1 p-80 -63.37 119.45 9.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.564 1.165 . . . . 1.0 109.596 -179.679 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -62.8 109.96 1.6 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 1.0 109.345 -179.816 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.5 p -131.55 14.31 4.96 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 1.11 . . . . 1.0 110.024 179.669 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -170.89 36.95 0.17 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.46 1.1 . . . . 1.0 110.995 178.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 56.6 t80 -155.82 139.41 15.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 0.742 . . . . 1.0 111.041 -177.17 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -91.85 142.93 27.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 1.0 110.289 -178.746 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.6 p -80.42 13.21 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.448 1.092 . . . . 1.0 109.299 -174.814 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 20.6 m170 -71.86 -55.09 8.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 1.0 109.582 176.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 19.4 t60 -82.19 130.39 35.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 1.0 109.569 -179.214 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 21.3 pt20 -61.82 149.71 39.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 1.0 110.277 179.889 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 50.3 pttt -139.62 163.16 33.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.145 . . . . 1.0 109.339 179.753 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.127 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.039 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -154.73 174.58 14.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 1.105 . . . . 1.0 111.045 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.05 106.21 4.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.12 . . . . 1.0 109.297 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 54.7 mt-10 -69.78 -0.56 7.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 1.0 110.3 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 64.6 m-85 -86.78 -10.09 54.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.511 1.132 . . . . 1.0 111.001 179.452 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 14.1 ttp-105 -85.5 160.14 19.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.127 . . . . 1.0 110.286 -179.75 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 38.9 m170 -67.25 -17.47 64.81 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 1.0 109.583 -177.883 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -63.88 -21.06 66.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 1.0 109.338 -179.732 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.8 t -70.8 -1.3 11.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 1.0 110.037 -179.539 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -151.74 30.91 0.92 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.522 1.139 . . . . 1.0 111.024 178.91 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 35.7 t80 -154.63 122.37 5.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 0.763 . . . . 1.0 111.026 179.879 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.445 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -84.15 147.99 27.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.488 1.117 . . . . 1.0 110.319 179.493 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 5.1 p -79.9 17.71 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 1.0 109.319 -175.612 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.445 ' H ' ' C ' ' A' ' 11' ' ' GLU . 11.9 m170 -69.72 -39.77 76.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 1.0 109.608 178.496 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 33.2 t60 -99.93 147.75 25.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 1.0 109.589 -179.122 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 95.6 mt-30 -61.07 117.17 5.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 1.0 110.253 -179.472 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 31.3 ttmt -81.58 68.34 7.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 1.0 109.317 -179.694 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.03 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 62.1 m-20 -82.08 162.76 22.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.157 . . . . 1.0 111.038 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -93.84 -33.61 13.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 1.0 109.369 177.799 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -95.49 165.03 12.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 1.0 110.319 -179.513 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 71.4 t80 -74.6 95.28 2.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.49 1.119 . . . . 1.0 110.997 179.712 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 17.9 mtm105 -138.67 158.54 44.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.118 . . . . 1.0 110.329 179.521 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 64.9 m-70 -91.0 3.33 55.01 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 1.0 109.592 -176.488 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -68.05 -21.33 65.01 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 1.0 109.331 -179.672 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 25.7 m -73.51 0.05 13.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 1.0 110.007 179.448 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -148.74 35.81 1.09 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.54 1.15 . . . . 1.0 111.018 179.365 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 49.2 t80 -149.98 129.3 12.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 0.763 . . . . 1.0 110.99 -179.134 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.453 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -88.34 147.34 24.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 1.0 110.325 179.59 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 5.1 p -79.25 16.99 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 1.0 109.318 -174.551 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.453 ' H ' ' C ' ' A' ' 11' ' ' GLU . 11.6 m170 -68.4 -45.04 73.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 1.0 109.604 178.631 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 80.2 t60 -99.99 151.17 21.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 1.0 109.627 -179.721 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -69.97 113.73 7.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 1.0 110.295 -179.912 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 38.2 ttpt -64.89 144.5 57.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 1.0 109.298 179.001 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.147 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.035 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 44.3 t0 -155.04 171.32 19.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 1.0 111.042 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -77.78 150.77 34.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 1.0 109.314 -179.256 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 44.1 mt-10 -87.14 41.85 1.0 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 1.0 110.296 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 17.6 t80 -83.63 48.79 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 1.0 111.037 -179.606 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.6 mtt85 -143.19 165.78 26.5 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 1.0 110.319 -178.255 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 73.5 m-70 -70.89 -11.82 61.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 1.0 109.612 179.406 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -65.8 -18.4 65.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 1.0 109.302 179.859 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 80.5 p -62.79 -21.29 65.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 1.0 110.012 179.128 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -131.88 52.15 0.83 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.544 1.152 . . . . 1.0 111.008 178.475 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 54.5 t80 -141.8 128.86 20.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 0.751 . . . . 1.0 111.015 -177.137 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.446 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -87.42 151.48 23.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 1.0 110.289 178.748 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 6.0 p -81.8 25.74 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 1.0 109.305 -174.843 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.446 ' H ' ' C ' ' A' ' 11' ' ' GLU . 34.6 m170 -73.57 -47.95 36.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 1.0 109.64 177.539 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 37.1 t60 -100.06 158.6 15.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 1.0 109.565 -179.473 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 95.5 mt-30 -61.11 -66.8 0.48 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 1.0 110.276 -178.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 35.4 tptt -161.09 -56.76 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 1.0 109.287 179.566 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.047 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 -73.42 143.33 46.77 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.536 1.148 . . . . 1.0 111.01 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -94.23 -5.23 47.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 1.0 109.317 -179.848 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -100.0 172.7 7.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 1.0 110.259 179.498 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 19.8 t80 -76.45 54.7 0.95 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 1.0 111.019 178.815 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 48.2 ttt180 -73.62 -20.19 60.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 1.0 110.294 -178.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.3 m-70 -131.58 142.38 49.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 1.0 109.622 -179.278 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -68.05 111.07 4.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 1.0 109.34 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.2 t -82.85 52.59 2.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 1.0 110.021 179.224 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 151.02 74.67 0.01 OUTLIER Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.509 1.131 . . . . 1.0 111.025 -178.796 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.468 ' CZ ' ' HE3' ' A' ' 16' ' ' LYS . 21.8 t80 -154.52 158.61 40.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 0.737 . . . . 1.0 110.997 -176.807 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.435 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -127.55 155.94 43.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.146 . . . . 1.0 110.313 178.845 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.9 p -76.81 10.12 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.091 . . . . 1.0 109.261 -175.238 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.435 ' H ' ' C ' ' A' ' 11' ' ' GLU . 18.7 m170 -69.09 -63.17 1.11 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 1.0 109.603 179.17 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 20.0 t-160 -76.7 116.59 17.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 1.0 109.587 179.689 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.1 pm0 -67.68 152.94 44.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 1.0 110.293 -179.518 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.468 ' HE3' ' CZ ' ' A' ' 10' ' ' TYR . 4.3 ptpt -150.41 149.16 29.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 1.0 109.357 179.798 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.082 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 15.8 t0 -155.47 177.06 11.8 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.427 1.08 . . . . 1.0 110.988 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.95 158.99 32.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 1.0 109.297 179.723 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 7.1 mm-40 -68.56 -4.69 16.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 1.0 110.318 -179.156 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 34.0 m-85 -78.7 -4.43 49.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 1.0 111.009 -179.833 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 89.8 mtm-85 -139.36 117.9 12.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 1.0 110.307 179.889 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 17.1 p80 -160.32 179.42 8.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 1.0 109.586 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 11.5 t0 -136.78 19.57 3.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 1.0 109.276 179.256 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 53.3 p -68.64 -26.52 65.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 1.0 109.985 -179.374 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.28 54.17 4.19 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.441 1.088 . . . . 1.0 110.988 178.804 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 40.1 t80 -152.44 157.8 41.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 0.782 . . . . 1.0 110.967 -179.508 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -127.23 148.51 50.2 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 1.0 110.287 -179.774 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.0 p -73.16 2.46 1.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.561 1.163 . . . . 1.0 109.27 -176.012 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 18.8 m170 -66.36 -37.46 85.36 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 1.0 109.614 -179.126 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 26.7 t60 -99.99 144.22 29.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 1.0 109.622 179.468 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 19.7 mp0 -99.72 147.51 25.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 1.0 110.283 179.436 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 37.6 pttt -146.98 31.8 0.93 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.15 . . . . 1.0 109.295 179.467 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.034 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -82.73 175.06 10.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 1.0 111.021 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.43 137.01 47.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 1.0 109.267 178.143 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 43.3 mt-10 -80.67 65.14 5.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 1.0 110.271 -179.197 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 10.3 t80 -143.68 25.23 1.66 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 1.0 110.981 179.571 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 53.1 mtt180 -81.42 85.74 6.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 1.0 110.333 179.525 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.0 t-80 -159.32 154.31 24.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.101 . . . . 1.0 109.552 179.601 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -71.1 -19.41 62.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 1.0 109.291 -178.788 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 64.8 p -65.62 -16.0 63.3 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.544 1.153 . . . . 1.0 110.007 178.402 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -127.9 41.87 1.53 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.483 1.115 . . . . 1.0 110.995 177.549 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 19.0 t80 -140.23 168.98 18.54 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 0.739 . . . . 1.0 110.998 -177.023 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.402 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.1 OUTLIER -136.37 159.42 41.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 1.144 . . . . 1.0 110.267 -179.141 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.4 p -81.25 15.32 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 1.0 109.287 -175.631 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.402 ' H ' ' C ' ' A' ' 11' ' ' GLU . 21.9 m170 -69.94 -53.35 18.27 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.097 . . . . 1.0 109.569 179.016 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 79.8 t60 -99.89 116.71 32.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 1.0 109.562 -179.023 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 74.3 mm-40 -65.75 136.9 56.84 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 1.0 110.301 -177.67 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 48.9 mtmt -82.56 67.23 8.52 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 1.0 109.295 -179.396 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.071 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 18.4 m-20 -85.92 161.55 18.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 1.0 110.991 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -88.47 178.66 6.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 1.0 109.297 175.089 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 25.1 mm-40 -65.89 -8.18 20.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 1.0 110.28 -178.683 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 47.7 m-85 -73.39 -16.1 61.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 1.0 110.982 -178.94 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 32.2 ttp85 -136.57 132.1 34.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 1.0 110.29 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -143.76 157.91 44.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 1.0 109.588 -178.806 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 48.3 m-20 -134.51 -34.74 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 1.0 109.355 179.796 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.3 m -65.11 -30.3 71.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 1.0 110.018 178.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -107.06 57.56 0.44 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.484 1.115 . . . . 1.0 110.979 177.122 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 18.9 t80 -142.7 164.47 30.02 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 0.756 . . . . 1.0 111.038 -178.631 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.453 ' C ' ' H ' ' A' ' 13' ' ' HIS . 0.0 OUTLIER -134.65 155.09 51.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 1.0 110.311 179.539 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 3.7 p -78.12 14.55 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.487 1.117 . . . . 1.0 109.33 -176.911 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . 0.453 ' H ' ' C ' ' A' ' 11' ' ' GLU . 11.7 m170 -74.57 -41.5 60.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 1.0 109.582 179.55 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 32.4 t60 -100.04 143.44 30.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 1.0 109.624 179.819 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 92.9 mt-30 -65.26 152.45 43.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 1.0 110.303 -179.263 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 23.6 tttt -142.73 155.06 44.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.102 . . . . 1.0 109.314 179.874 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.065 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -77.97 160.64 28.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.561 1.163 . . . . 1.0 111.016 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.34 -39.75 92.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 1.0 109.277 178.508 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 -87.86 54.41 3.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 1.0 110.3 177.476 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 14.3 t80 -57.22 138.77 54.27 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 1.0 111.037 -178.387 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -85.5 151.04 24.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 1.0 110.28 -177.893 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 80.7 m-70 -135.48 159.49 41.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 1.0 109.579 -179.851 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -69.76 121.72 17.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 1.0 109.282 -179.294 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 39.2 t -80.49 51.06 1.39 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 1.0 109.993 179.461 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 174.05 38.78 0.04 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.542 1.151 . . . . 1.0 110.975 179.525 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 27.3 t80 -155.22 164.55 38.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.542 0.789 . . . . 1.0 111.003 -179.868 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -138.56 155.01 48.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.586 1.179 . . . . 1.0 110.274 -179.808 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.1 p -75.93 4.55 1.06 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 1.0 109.299 -175.889 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 11.2 m-70 -68.47 -37.43 80.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 1.0 109.608 178.892 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 19.1 t60 -100.05 124.28 45.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 1.0 109.582 -178.336 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 79.4 mt-30 -67.54 106.72 2.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 1.0 110.351 -179.761 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 34.9 ttmt -69.49 -32.54 71.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 1.0 109.306 -179.513 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.034 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 6.4 m-20 -78.07 149.01 34.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 1.0 110.987 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -75.49 -29.84 59.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 1.0 109.331 177.172 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.5 tp10 -99.97 148.64 24.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.431 1.082 . . . . 1.0 110.304 178.395 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 73.3 t80 -58.6 107.89 0.57 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.1 . . . . 1.0 111.001 -178.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 37.5 mtp-105 -140.68 130.69 24.66 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.442 1.089 . . . . 1.0 110.291 179.591 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 66.1 m-70 -69.34 -18.9 63.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 1.0 109.616 177.031 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 26.5 t0 -73.34 -10.55 59.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 1.0 109.274 -179.577 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.1 t -69.07 -12.36 61.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.522 1.139 . . . . 1.0 109.982 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.01 57.36 5.01 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.492 1.12 . . . . 1.0 111.0 178.163 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 15.5 t80 -147.59 149.8 33.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 0.754 . . . . 1.0 110.995 -177.653 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 8.4 tt0 -131.78 160.79 34.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 1.0 110.333 179.904 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 25.1 t -76.02 78.41 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 1.0 109.303 -176.478 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 39.4 m-70 -137.44 -51.38 0.64 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 1.0 109.6 177.846 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 80.6 t60 -95.94 152.93 18.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 1.0 109.63 179.545 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 93.2 mt-30 -65.8 111.05 3.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.547 1.154 . . . . 1.0 110.242 179.672 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 42.9 tttp -83.13 65.48 8.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 1.0 109.289 -179.125 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.046 . . . . . . . . 1.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -62.81 -28.16 69.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 1.0 110.993 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.94 -29.88 66.03 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 1.0 109.262 -179.735 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 40.4 mt-10 -83.29 -29.09 28.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 1.0 110.257 -178.831 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 22.8 t80 -80.81 54.26 2.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 1.0 111.025 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 19.6 mtp-105 -136.92 179.79 6.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 1.0 110.29 -178.138 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.1 m-70 -67.96 -16.87 64.25 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 1.0 109.606 -177.141 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 59.8 m-20 -67.36 -17.32 64.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 1.0 109.323 -178.471 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 89.2 p -62.64 -20.98 65.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 1.0 110.005 178.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -129.11 43.38 1.32 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.502 1.126 . . . . 1.0 110.976 178.926 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 14.0 t80 -137.4 113.62 9.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 1.0 110.999 -178.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -80.25 150.52 30.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 1.0 110.321 -179.514 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 72.4 t -74.98 89.22 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 1.0 109.311 -177.44 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 37.6 m-70 -137.63 -58.83 0.68 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 1.0 109.575 177.539 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 21.8 t60 -99.72 103.88 15.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 1.0 109.62 179.337 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 5.8 tp-100 -62.66 141.03 58.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 1.0 110.27 179.809 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 26.0 pttm -143.51 162.16 36.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 1.0 109.254 -178.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.495 1.122 . . . . 1.0 . . . . . . . . . . 0 0 . 1 stop_ save_