data_2ls3_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 2ls3 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.6 t60 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.575 -0.528 . . . . 0.0 109.575 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.49 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 96.3 mt -62.5 -59.36 4.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.454 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -56.13 -18.91 6.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.568 1.167 . . . . 0.0 109.23 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -68.35 -54.88 14.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.451 ' O ' ' C ' ' A' ' 14' ' ' VAL . 83.7 t -58.39 -68.03 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.42 -65.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.0 mt -52.34 -43.04 39.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.55 1.156 . . . . 0.0 109.35 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.0 m -64.32 -19.84 65.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.033 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.484 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.65 -21.68 15.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.564 1.165 . . . . 0.0 111.025 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.2 m-85 -85.6 -51.53 6.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 111.015 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.22 -46.75 17.81 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 23.0 ttt -49.45 -21.98 1.07 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.516 1.135 . . . . 0.0 110.975 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.474 ' CD1' ' C ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -98.96 -38.95 8.79 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.524 1.14 . . . . 0.0 109.375 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 3.9 t60 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.567 -0.531 . . . . 0.0 109.567 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.494 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 47.2 mm -65.1 -59.46 4.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.444 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -57.52 -17.86 7.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.16 -56.73 7.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 110.336 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.454 ' O ' ' N ' ' A' ' 16' ' ' SER . 88.7 t -56.45 -68.27 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.38 -66.45 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.239 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -51.95 -42.33 33.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 47.1 t -64.01 -21.29 66.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.413 1.07 . . . . 0.0 109.944 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.495 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.6 t80 -99.29 -22.03 15.78 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 14' ' ' VAL . 11.9 m-85 -87.16 -51.78 5.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 111.061 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -49.7 -34.11 17.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 0.0 109.251 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 8.6 mtp -65.34 -8.53 18.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.549 1.155 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -113.97 -34.7 5.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 179.991 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . 0.427 ' O ' ' CB ' ' A' ' 12' ' ' GLN . 4.1 m-70 . . . . . 0 N--CA 1.452 -0.374 0 N-CA-C 109.606 -0.516 . . . . 0.0 109.606 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.493 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 42.0 mt -54.52 -63.89 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.562 1.164 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.44 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.6 mp -54.28 -20.17 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.427 ' CB ' ' O ' ' A' ' 9' ' ' HIS . 0.3 OUTLIER -66.8 -58.93 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 110.263 -179.96 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 85.0 t -54.33 -68.54 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.493 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.28 -67.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.585 1.178 . . . . 0.0 109.299 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.7 mt -51.05 -43.01 25.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 38.1 t -63.38 -21.65 66.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.971 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.5 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -99.87 -20.3 16.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 111.072 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.448 ' N ' ' O ' ' A' ' 14' ' ' VAL . 18.6 m-85 -91.95 -49.66 6.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 111.009 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -50.67 -31.75 17.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.453 ' CG ' ' O ' ' A' ' 17' ' ' TYR . 0.3 OUTLIER -68.49 -6.35 24.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 25.3 mt -114.53 -36.65 4.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.354 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.4 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 -179.992 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.641 -0.503 . . . . 0.0 109.641 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.493 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 35.4 mm -65.81 -60.19 2.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.573 1.171 . . . . 0.0 109.221 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.449 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -56.33 -18.58 6.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.23 -55.8 10.95 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.45 ' O ' ' N ' ' A' ' 16' ' ' SER . 93.2 t -57.46 -68.35 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.092 . . . . 0.0 109.312 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.493 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.2 -65.53 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 109.311 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.4 mt -51.82 -43.84 35.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.6 m -63.27 -21.33 66.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.968 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.493 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.4 t80 -99.13 -21.55 16.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 111.013 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 15.1 m-85 -87.75 -52.11 5.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 0.0 110.988 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -48.26 -36.19 13.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.306 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.2 ttt -60.68 -12.39 10.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 110.954 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 9.3 mt -112.38 -31.94 6.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 109.274 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.8 mt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.965 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.642 -0.503 . . . . 0.0 109.642 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.496 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 21.1 mm -65.88 -58.09 8.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.493 1.121 . . . . 0.0 109.299 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.455 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -57.53 -18.76 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 109.319 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -68.25 -53.84 21.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.351 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.459 ' O ' ' N ' ' A' ' 17' ' ' TYR . 77.4 t -59.05 -68.06 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.71 -65.52 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.0 mt -52.82 -41.98 41.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.56 1.163 . . . . 0.0 109.39 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.9 m -65.23 -18.58 65.42 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.035 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.482 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.6 t80 -102.17 -22.17 14.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.444 ' N ' ' O ' ' A' ' 14' ' ' VAL . 13.4 m-85 -84.98 -50.11 7.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 110.971 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -48.36 -46.14 36.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -55.92 -17.17 5.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 111.031 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.1 mt -97.79 -42.77 7.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 109.251 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.975 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.633 -0.506 . . . . 0.0 109.633 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.495 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 25.2 mm -61.73 -63.94 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.459 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.6 mp -55.07 -19.69 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.323 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.06 -54.78 15.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.304 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 17' ' ' TYR . 84.8 t -58.61 -68.14 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.36 -65.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.415 1.072 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . 0.401 HG13 ' O ' ' A' ' 11' ' ' ILE . 9.3 mt -51.65 -43.33 32.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.077 . . . . 0.0 109.373 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 13' ' ' VAL . 48.5 t -63.43 -22.97 67.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 110.019 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.494 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.4 t80 -96.84 -21.85 17.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 110.977 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.437 ' N ' ' O ' ' A' ' 14' ' ' VAL . 4.0 m-85 -86.72 -54.46 4.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -46.28 -35.9 5.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 37.2 ttp -55.74 -17.07 5.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 111.01 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -112.3 -31.42 6.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.8 mt . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 -179.989 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.615 -0.513 . . . . 0.0 109.615 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.506 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 47.6 mt -66.94 -57.24 10.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.441 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -59.36 -16.88 11.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -68.59 -55.46 11.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 110.264 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 91.4 t -57.76 -68.25 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.506 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.26 -65.51 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -52.09 -43.46 37.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' VAL . 8.7 m -63.78 -20.44 65.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.979 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.486 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.2 -21.5 15.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.409 1.068 . . . . 0.0 111.043 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.1 m-85 -86.97 -51.25 6.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 111.055 179.911 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.5 tp -47.67 -41.05 21.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 3.2 ttt -55.71 -17.1 5.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.457 1.098 . . . . 0.0 110.981 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.465 ' CD1' ' C ' ' A' ' 21' ' ' LEU . 0.1 OUTLIER -109.65 -28.23 8.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.133 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.4 mm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.984 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 7.3 t-80 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.575 -0.528 . . . . 0.0 109.575 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.496 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 22.9 mm -61.99 -61.05 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.441 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.6 mp -56.77 -18.42 7.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.371 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -68.16 -55.58 11.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' C ' ' A' ' 14' ' ' VAL . 96.0 t -57.76 -68.28 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.28 -65.6 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . 0.402 HG13 ' O ' ' A' ' 11' ' ' ILE . 7.5 mt -51.8 -43.66 34.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.453 1.096 . . . . 0.0 109.277 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 13' ' ' VAL . 41.1 t -63.99 -20.25 65.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.527 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.6 t80 -100.66 -19.35 16.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 110.983 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' VAL . 4.3 m-85 -88.3 -52.34 5.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 111.038 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -45.24 -48.51 12.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.508 ' CG ' ' O ' ' A' ' 17' ' ' TYR . 0.6 OUTLIER -47.96 -22.54 0.6 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.991 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -101.59 -32.26 10.45 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.0 mt . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.2 -179.915 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.578 -0.527 . . . . 0.0 109.578 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.491 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 44.5 mt -67.4 -58.46 6.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.462 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -57.47 -19.16 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -68.44 -52.31 34.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.168 . . . . 0.0 110.38 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' TYR . 93.5 t -60.55 -67.83 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.571 1.169 . . . . 0.0 109.296 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.491 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.91 -64.91 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.271 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.8 mt -52.71 -42.51 41.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.597 1.186 . . . . 0.0 109.332 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.446 ' N ' ' O ' ' A' ' 13' ' ' VAL . 4.3 m -65.05 -19.55 66.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.969 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.482 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.5 -22.31 15.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 111.001 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.4 m-85 -83.69 -51.97 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.087 . . . . 0.0 110.984 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tp -46.97 -46.93 21.93 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.9 mtm -51.32 -20.56 1.74 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 111.03 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -98.42 -40.98 8.02 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.1 mt . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.279 -179.978 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 109.599 -0.519 . . . . 0.0 109.599 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.493 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 60.3 mt -57.71 -60.51 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.577 1.173 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.446 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -56.88 -18.38 7.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.02 -56.36 9.24 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 16' ' ' SER . 82.5 t -56.84 -68.22 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.454 1.096 . . . . 0.0 109.254 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.493 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.34 -65.88 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 6.9 mt -52.4 -42.61 38.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.135 . . . . 0.0 109.289 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.2 m -64.46 -19.12 65.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.066 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.488 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.6 t80 -101.96 -21.88 14.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 110.983 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 13.8 m-85 -86.22 -49.03 8.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.105 . . . . 0.0 110.979 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.463 ' CD1' ' O ' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -49.0 -44.52 41.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.333 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 7.0 mtm -60.97 -12.14 10.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 110.983 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.2 OUTLIER -102.14 -38.57 7.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 0.0 109.255 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.343 179.975 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.559 -0.534 . . . . 0.0 109.559 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.493 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 40.6 mm -68.39 -60.47 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.447 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -57.65 -17.76 8.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -68.16 -56.46 8.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.351 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.458 ' O ' ' N ' ' A' ' 16' ' ' SER . 97.2 t -56.74 -68.38 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.15 . . . . 0.0 109.339 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.493 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.14 -65.9 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.083 . . . . 0.0 109.304 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -51.61 -43.43 32.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 109.231 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.458 ' N ' ' O ' ' A' ' 13' ' ' VAL . 30.7 t -63.59 -21.7 66.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 109.977 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.494 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -98.47 -21.86 16.33 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.457 1.098 . . . . 0.0 110.986 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.9 m-85 -86.37 -52.73 5.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 110.988 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -46.99 -39.24 12.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 16.0 ttm -56.03 -16.7 5.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.09 . . . . 0.0 110.985 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -112.08 -26.16 8.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mm . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.268 179.983 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.61 -0.515 . . . . 0.0 109.61 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.496 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 85.8 mt -69.93 -60.49 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.469 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -55.92 -19.31 6.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -69.17 -51.89 33.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.346 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.452 ' O ' ' N ' ' A' ' 17' ' ' TYR . 61.9 t -61.09 -67.67 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.73 -64.94 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -52.76 -42.46 42.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.236 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' VAL . 29.5 t -64.86 -20.42 66.41 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 109.999 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.491 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.44 -22.24 15.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.997 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.6 m-85 -84.26 -52.91 5.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.144 . . . . 0.0 110.999 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -45.29 -46.59 12.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 19.8 ttt -47.41 -23.24 0.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 111.039 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -100.14 -38.37 8.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.326 179.998 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 21.8 m-70 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.642 -0.503 . . . . 0.0 109.642 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.506 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 47.6 mm -62.3 -60.65 2.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 109.293 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.455 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -58.28 -16.97 8.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -69.08 -54.72 13.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.291 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.462 ' O ' ' C ' ' A' ' 14' ' ' VAL . 95.5 t -58.74 -68.45 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.334 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.506 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -35.5 -63.87 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 0.0 109.277 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 9.8 mt -47.53 -48.13 10.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.27 -179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -58.91 -27.86 65.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.042 179.904 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.518 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.1 t80 -92.35 -19.92 21.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 111.009 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' VAL . 12.1 m-85 -90.18 -44.75 9.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.547 1.154 . . . . 0.0 111.067 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -50.97 -39.09 54.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.437 1.086 . . . . 0.0 109.301 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.4 ptt? -71.28 -2.56 16.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 111.01 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.4 mt -112.39 -30.86 7.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mm . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.593 1.183 . . . . 0.0 109.339 179.954 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 3.2 t60 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.578 -0.527 . . . . 0.0 109.578 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.504 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 95.8 mt -67.41 -56.82 11.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.449 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -59.2 -17.28 11.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -68.81 -53.78 19.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 110.301 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 17' ' ' TYR . 84.1 t -59.3 -68.12 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.453 1.096 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.504 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.41 -64.93 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -52.41 -43.36 40.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.5 t -64.33 -20.03 65.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.122 . . . . 0.0 110.077 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.487 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.0 -21.61 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 111.01 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' VAL . 18.9 m-85 -85.0 -52.5 5.93 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 0.0 110.959 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -45.9 -46.24 15.81 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.6 mtp -48.4 -22.61 0.74 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 111.033 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -99.67 -39.86 8.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 179.927 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 71.1 t60 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.554 -0.535 . . . . 0.0 109.554 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.502 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 78.8 mt -64.37 -59.28 4.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.528 1.142 . . . . 0.0 109.253 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.434 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -57.82 -17.6 8.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 109.268 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -68.16 -57.04 6.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 0.0 110.332 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 96.7 t -56.15 -68.37 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.222 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.502 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.2 -65.99 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 -179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.1 mt -51.68 -43.45 33.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.239 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 30.4 t -63.46 -21.52 66.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.959 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.492 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.06 -21.62 16.11 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.513 1.133 . . . . 0.0 111.023 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' VAL . 12.8 m-85 -87.34 -52.38 5.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 111.057 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -43.0 -47.37 5.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.8 ttt -48.09 -35.29 11.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.551 1.157 . . . . 0.0 111.063 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.2 OUTLIER -88.83 -29.92 19.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.246 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mm . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.357 -179.978 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 6.4 t-80 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.627 -0.508 . . . . 0.0 109.627 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.494 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 62.1 mt -68.23 -59.88 3.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.464 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -54.87 -19.81 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.52 -53.73 21.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.285 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 17' ' ' TYR . 92.0 t -59.42 -67.98 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.61 -65.53 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.6 mt -52.02 -42.84 35.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.346 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 4.5 m -63.71 -22.74 67.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.498 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.4 t80 -97.08 -22.31 16.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 111.015 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.453 ' O ' ' N ' ' A' ' 21' ' ' LEU . 21.9 m-85 -87.0 -53.8 4.68 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.448 1.092 . . . . 0.0 111.001 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 18' ' ' PHE . 0.0 OUTLIER -40.5 -48.2 2.77 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.48 1.112 . . . . 0.0 109.266 -179.918 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.1 mtt -44.83 -39.94 5.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' PHE . 10.3 mt -80.27 -39.23 29.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.374 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.9 mt . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 -180.0 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.567 -0.531 . . . . 0.0 109.567 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.495 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 24.8 mm -63.16 -60.98 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 0.0 109.347 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.464 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -55.85 -19.32 6.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -68.72 -53.39 22.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 110.317 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' TYR . 98.5 t -59.65 -67.74 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.65 -65.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.584 1.177 . . . . 0.0 109.325 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -52.61 -42.43 40.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.3 m -64.73 -20.19 66.2 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 110.036 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.487 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.11 -22.02 15.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.444 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.6 m-85 -84.33 -52.08 6.48 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 110.939 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -46.37 -47.15 18.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 17.1 ttp -48.42 -22.73 0.76 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 110.948 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.416 ' CD1' ' C ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -98.52 -40.64 8.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.1 mt . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 179.996 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 73.8 t60 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.629 -0.508 . . . . 0.0 109.629 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.486 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 28.0 mm -60.21 -62.19 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.482 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.6 mp -54.2 -19.63 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.256 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.03 -47.9 60.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.504 HG11 ' CE1' ' A' ' 17' ' ' TYR . 80.0 t -66.89 -68.58 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.496 ' HB ' ' CE2' ' A' ' 18' ' ' PHE . 0.0 OUTLIER -35.01 -58.99 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.289 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 5.1 mt -43.35 -52.45 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.468 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -55.95 -34.58 65.81 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.498 1.124 . . . . 0.0 109.994 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.504 ' CE1' HG11 ' A' ' 13' ' ' VAL . 4.6 m-85 -84.07 -19.15 34.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 110.932 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.496 ' CE2' ' HB ' ' A' ' 14' ' ' VAL . 5.4 m-85 -85.07 -51.08 6.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 110.909 -179.899 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -46.7 -46.67 20.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.936 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 16.4 ttm -54.1 -17.69 2.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.411 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.1 OUTLIER -102.39 -32.16 10.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.8 mt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 179.953 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . 0.494 ' O ' ' CB ' ' A' ' 12' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.538 -0.541 . . . . 0.0 109.538 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.498 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 37.7 mm -50.23 -63.83 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.466 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.6 mp -53.93 -20.77 4.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 109.241 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . 0.494 ' CB ' ' O ' ' A' ' 9' ' ' HIS . 0.6 OUTLIER -67.73 -54.57 18.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 110.396 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.454 ' O ' ' N ' ' A' ' 16' ' ' SER . 90.2 t -58.65 -67.86 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.413 1.07 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.498 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.7 -65.5 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.404 1.065 . . . . 0.0 109.271 179.947 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.0 mt -52.33 -42.28 37.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.085 . . . . 0.0 109.302 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 41.6 t -64.89 -20.4 66.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.974 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.491 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.49 -22.52 15.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 111.058 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.433 ' N ' ' O ' ' A' ' 14' ' ' VAL . 11.5 m-85 -83.85 -52.21 6.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.407 HD11 ' N ' ' A' ' 20' ' ' MET . 0.9 OUTLIER -46.08 -47.08 17.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.342 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' MET . . . . . 0.407 ' N ' HD11 ' A' ' 19' ' ' LEU . 4.9 ttp -49.35 -21.81 0.96 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 111.046 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -99.14 -38.57 8.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.976 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.663 -0.495 . . . . 0.0 109.663 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.506 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 8.9 mm -68.26 -57.0 10.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.384 1.053 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.43 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -59.03 -16.82 10.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.496 1.122 . . . . 0.0 109.38 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -68.18 -56.95 6.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . 0.458 ' O ' ' C ' ' A' ' 14' ' ' VAL . 73.8 t -56.31 -68.47 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.506 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.05 -66.14 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.267 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . 0.4 HG13 ' O ' ' A' ' 11' ' ' ILE . 7.4 mt -51.62 -43.53 32.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.567 1.167 . . . . 0.0 109.315 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 2.1 m -63.12 -21.82 66.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.518 1.136 . . . . 0.0 109.979 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.487 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.4 t80 -98.95 -21.38 16.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' VAL . 19.4 m-85 -88.81 -52.31 5.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 111.06 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -47.78 -34.59 8.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.4 mtt -60.18 -13.23 11.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 111.033 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -113.26 -32.8 6.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 -179.999 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.468 ' HB3' ' CE1' ' A' ' 2' ' ' HIS . 1.4 ttmt . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . 0.468 ' CE1' ' HB3' ' A' ' 1' ' ' LYS . 0.0 OUTLIER 45.47 93.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.093 . . . . 0.0 109.628 -179.927 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.8 mt -82.29 -18.4 42.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.487 ' O ' ' N ' ' A' ' 6' ' ' THR . 1.0 OUTLIER -73.79 -29.44 62.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.476 ' HA ' ' CD1' ' A' ' 8' ' ' LEU . 1.4 tt0 -36.89 -30.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 110.269 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.487 ' N ' ' O ' ' A' ' 4' ' ' LEU . 4.9 t -96.96 -51.24 4.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.404 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.486 ' N ' ' CG2' ' A' ' 6' ' ' THR . 22.9 t -45.41 -40.08 2.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.368 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.476 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 1.7 mt -51.19 -49.13 61.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.6 t60 -64.14 -36.93 85.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.575 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.49 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 96.3 mt -62.5 -59.36 4.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.454 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -56.13 -18.91 6.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.568 1.167 . . . . 0.0 109.23 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -68.35 -54.88 14.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.451 ' O ' ' C ' ' A' ' 14' ' ' VAL . 83.7 t -58.39 -68.03 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.42 -65.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.0 mt -52.34 -43.04 39.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.55 1.156 . . . . 0.0 109.35 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.0 m -64.32 -19.84 65.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.033 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.484 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.65 -21.68 15.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.564 1.165 . . . . 0.0 111.025 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.2 m-85 -85.6 -51.53 6.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 111.015 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.22 -46.75 17.81 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 23.0 ttt -49.45 -21.98 1.07 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.516 1.135 . . . . 0.0 110.975 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.474 ' C ' ' CD1' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -98.96 -38.95 8.79 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.524 1.14 . . . . 0.0 109.375 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 25' ' ' THR . 1.0 OUTLIER -65.87 -57.29 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.476 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.6 OUTLIER -40.3 -44.55 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.992 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.401 ' O ' ' CG ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -58.18 -40.96 82.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.477 1.111 . . . . 0.0 111.041 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.445 ' N ' ' O ' ' A' ' 22' ' ' ILE . 21.4 p -78.66 -50.86 10.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.117 . . . . 0.0 110.423 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -78.28 8.04 5.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.431 1.082 . . . . 0.0 111.005 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.476 ' N ' ' O ' ' A' ' 23' ' ' PHE . 24.7 p-10 -56.66 -47.69 79.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.906 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.445 ' N ' ' OD1' ' A' ' 27' ' ' ASN . 3.4 mtmt 39.76 78.66 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.229 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 3.3 tttm . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.392 -0.595 . . . . 0.0 109.392 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -95.42 92.99 6.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.621 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.1 mp -99.26 -39.91 8.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.334 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 6' ' ' THR . 1.9 mm? -121.17 -50.23 2.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.37 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.424 ' C ' ' O ' ' A' ' 4' ' ' LEU . 13.7 mp0 -37.38 -31.83 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 110.285 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.47 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.8 t -79.97 -54.12 6.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.159 . . . . 0.0 110.402 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.47 ' N ' ' CG2' ' A' ' 6' ' ' THR . 16.3 t -47.76 -34.48 4.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.97 -40.39 94.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.423 ' N ' ' O ' ' A' ' 6' ' ' THR . 3.9 t60 -79.08 -35.82 41.78 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.485 1.115 . . . . 0.0 109.567 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.494 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 47.2 mm -65.1 -59.46 4.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.469 HD12 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -57.52 -17.86 7.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.16 -56.73 7.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 110.336 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.454 ' O ' ' N ' ' A' ' 16' ' ' SER . 88.7 t -56.45 -68.27 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.38 -66.45 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.239 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -51.95 -42.33 33.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 47.1 t -64.01 -21.29 66.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.413 1.07 . . . . 0.0 109.944 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.495 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.6 t80 -99.29 -22.03 15.78 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 14' ' ' VAL . 11.9 m-85 -87.16 -51.78 5.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 111.061 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.632 ' CD1' ' CG ' ' A' ' 23' ' ' PHE . 0.0 OUTLIER -49.7 -34.11 17.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 0.0 109.251 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.499 ' O ' ' CG ' ' A' ' 24' ' ' MET . 8.6 mtp -65.34 -8.53 18.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.549 1.155 . . . . 0.0 111.019 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.45 ' O ' ' N ' ' A' ' 25' ' ' THR . 0.2 OUTLIER -113.97 -34.7 5.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.2 mt -64.94 -54.6 27.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.632 ' CG ' ' CD1' ' A' ' 19' ' ' LEU . 8.0 m-30 -82.8 14.06 3.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 111.015 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.499 ' CG ' ' O ' ' A' ' 20' ' ' MET . 8.7 mtt -124.5 -68.22 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.379 1.049 . . . . 0.0 110.989 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.45 ' N ' ' O ' ' A' ' 21' ' ' LEU . 3.6 m -50.35 -52.03 40.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.359 -179.919 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -82.94 9.38 10.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 111.024 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.41 ' ND2' ' HA ' ' A' ' 23' ' ' PHE . 1.8 m-80 -111.42 -33.66 6.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.577 1.173 . . . . 0.0 109.284 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.42 -57.75 4.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.087 . . . . 0.0 109.262 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 109.359 179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -98.46 89.46 4.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.543 1.152 . . . . 0.0 109.601 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.417 ' N ' HD23 ' A' ' 3' ' ' LEU . 1.5 mt -70.68 -27.19 63.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.578 1.174 . . . . 0.0 109.339 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -61.02 -29.65 69.84 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.392 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.463 ' HA ' ' CD1' ' A' ' 8' ' ' LEU . 4.2 mt-30 -63.66 -14.09 48.71 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.438 1.086 . . . . 0.0 110.243 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.467 ' O ' ' N ' ' A' ' 9' ' ' HIS . 0.3 OUTLIER -90.53 -54.36 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.448 1.092 . . . . 0.0 110.391 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.453 ' CG1' HD13 ' A' ' 11' ' ' ILE . 26.4 t -40.89 -29.14 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 0.0 109.262 -179.925 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.463 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 14.7 mt -57.31 -49.97 74.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.467 ' N ' ' O ' ' A' ' 6' ' ' THR . 4.1 m-70 -68.79 -44.9 72.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.606 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.493 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 42.0 mt -54.52 -63.89 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.562 1.164 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.453 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.6 mp -54.28 -20.17 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.427 ' CB ' ' O ' ' A' ' 9' ' ' HIS . 0.3 OUTLIER -66.8 -58.93 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 110.263 -179.96 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 85.0 t -54.33 -68.54 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.493 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.28 -67.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.585 1.178 . . . . 0.0 109.299 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.7 mt -51.05 -43.01 25.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 38.1 t -63.38 -21.65 66.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.971 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.5 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.87 -20.3 16.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 111.072 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.448 ' N ' ' O ' ' A' ' 14' ' ' VAL . 18.6 m-85 -91.95 -49.66 6.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 111.009 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -50.67 -31.75 17.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.453 ' CG ' ' O ' ' A' ' 17' ' ' TYR . 0.3 OUTLIER -68.49 -6.35 24.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.455 ' O ' ' N ' ' A' ' 25' ' ' THR . 25.3 mt -114.53 -36.65 4.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.354 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.439 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 1.4 mt -60.79 -53.17 52.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.507 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -85.18 17.53 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 111.005 179.929 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 1.2 mtt -132.83 -76.78 0.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 111.019 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.455 ' N ' ' O ' ' A' ' 21' ' ' LEU . 71.0 m -50.87 -55.26 17.89 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.525 1.14 . . . . 0.0 110.372 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -78.36 3.98 14.19 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 111.064 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 22' ' ' ILE . 2.4 m-80 -122.82 12.73 9.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.271 -179.923 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.1 tttt -103.73 -57.93 1.96 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.444 1.09 . . . . 0.0 109.254 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 22.1 tttt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.609 1.193 . . . . 0.0 109.234 -179.928 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.9 mttm . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -120.03 96.65 5.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 0.0 109.586 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.2 mt -74.55 -43.55 55.19 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.468 1.105 . . . . 0.0 109.361 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.481 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.6 mm? -48.66 -32.17 7.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.384 179.895 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.477 ' HA ' ' CD1' ' A' ' 8' ' ' LEU . 0.7 OUTLIER -36.83 -31.11 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 110.262 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.486 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 4.9 t -97.15 -51.19 4.3 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.581 1.176 . . . . 0.0 110.334 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.486 ' N ' ' CG2' ' A' ' 6' ' ' THR . 21.2 t -45.35 -40.01 2.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.477 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 1.7 mt -51.44 -48.99 62.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -66.82 -32.28 73.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.573 1.171 . . . . 0.0 109.641 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.493 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 35.4 mm -65.81 -60.19 2.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.573 1.171 . . . . 0.0 109.221 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.449 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -56.33 -18.58 6.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.23 -55.8 10.95 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.45 ' O ' ' N ' ' A' ' 16' ' ' SER . 93.2 t -57.46 -68.35 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.092 . . . . 0.0 109.312 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.493 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.2 -65.53 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 109.311 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.4 mt -51.82 -43.84 35.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.6 m -63.27 -21.33 66.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.968 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.493 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.4 t80 -99.13 -21.55 16.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 111.013 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 15.1 m-85 -87.75 -52.11 5.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 0.0 110.988 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.701 ' CD2' ' CD1' ' A' ' 23' ' ' PHE . 0.4 OUTLIER -48.26 -36.19 13.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.306 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.2 ttt -60.68 -12.39 10.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 110.954 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.444 ' O ' ' CG2' ' A' ' 25' ' ' THR . 9.3 mt -112.38 -31.94 6.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 109.274 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.8 mt -64.86 -57.45 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.701 ' CD1' ' CD2' ' A' ' 19' ' ' LEU . 6.1 m-30 -73.24 -1.19 16.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.446 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -104.52 -23.04 13.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.924 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.444 ' CG2' ' O ' ' A' ' 21' ' ' LEU . 17.7 p -91.99 -42.28 10.08 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 0.0 110.364 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.1 m-30 -82.07 8.34 11.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.493 1.12 . . . . 0.0 111.031 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.447 ' CG ' ' N ' ' A' ' 28' ' ' LYS . 5.6 p30 -56.77 -43.47 80.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 109.335 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.447 ' N ' ' CG ' ' A' ' 27' ' ' ASN . 0.1 OUTLIER -90.81 -58.39 2.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 179.944 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 10.0 mttt . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.482 1.114 . . . . 0.0 109.303 179.936 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.405 ' CD ' ' O ' ' A' ' 1' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -93.99 22.11 6.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.439 1.087 . . . . 0.0 109.578 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.413 ' C ' ' N ' ' A' ' 5' ' ' GLN . 0.3 OUTLIER -40.47 -38.04 0.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.459 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.7 mm? -40.35 -32.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 109.261 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.415 ' C ' ' O ' ' A' ' 4' ' ' LEU . 21.3 tt0 -37.87 -30.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.333 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.488 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.5 t -85.3 -53.51 5.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 110.344 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.488 ' N ' ' CG2' ' A' ' 6' ' ' THR . 6.8 t -57.3 -37.87 59.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.569 1.168 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.411 ' CD2' ' HA ' ' A' ' 5' ' ' GLN . 0.2 OUTLIER -62.82 -30.72 71.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.958 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -88.09 -37.37 16.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.598 1.186 . . . . 0.0 109.642 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.496 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 21.1 mm -65.88 -58.09 8.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.493 1.121 . . . . 0.0 109.299 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.455 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -57.53 -18.76 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 109.319 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -68.25 -53.84 21.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.351 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.459 ' O ' ' N ' ' A' ' 17' ' ' TYR . 77.4 t -59.05 -68.06 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.71 -65.52 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.0 mt -52.82 -41.98 41.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.56 1.163 . . . . 0.0 109.39 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.9 m -65.23 -18.58 65.42 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.035 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.482 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.6 t80 -102.17 -22.17 14.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.444 ' N ' ' O ' ' A' ' 14' ' ' VAL . 13.4 m-85 -84.98 -50.11 7.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 110.971 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -48.36 -46.14 36.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -55.92 -17.17 5.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 111.031 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.1 mt -97.79 -42.77 7.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 109.251 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.554 HG22 ' CD2' ' A' ' 26' ' ' TYR . 1.2 mt -58.83 -56.42 16.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.456 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.8 OUTLIER -42.69 -49.21 5.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.417 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -62.1 -62.61 1.66 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 110.997 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 71.8 p -48.73 -47.8 41.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.454 1.096 . . . . 0.0 110.431 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.554 ' CD2' HG22 ' A' ' 22' ' ' ILE . 7.0 m-30 -75.47 2.31 11.86 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.473 1.108 . . . . 0.0 110.954 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.456 ' ND2' ' O ' ' A' ' 23' ' ' PHE . 0.8 OUTLIER -111.91 -67.56 0.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.229 -179.922 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 24' ' ' MET . 1.2 tttt 43.47 81.87 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.561 1.163 . . . . 0.0 109.276 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.427 ' CA ' HD11 ' A' ' 3' ' ' LEU . 4.0 mmtt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . 0.409 ' O ' ' C ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER 68.21 21.95 8.36 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.438 1.087 . . . . 0.0 109.569 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.427 HD11 ' CA ' ' A' ' 1' ' ' LYS . 0.0 OUTLIER -39.49 -75.23 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -43.94 -52.77 6.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -43.54 -30.72 0.61 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 110.244 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 9' ' ' HIS . 0.2 OUTLIER -78.37 -60.67 2.28 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 110.356 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.453 ' CG1' HD12 ' A' ' 11' ' ' ILE . 31.8 t -43.67 -27.46 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 109.326 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.428 ' HG ' ' N ' ' A' ' 9' ' ' HIS . 0.2 OUTLIER -61.93 -47.41 85.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.324 179.925 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.453 ' N ' ' O ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -73.46 -37.73 65.69 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.474 1.109 . . . . 0.0 109.633 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.495 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 25.2 mm -61.73 -63.94 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.459 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.6 mp -55.07 -19.69 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.323 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.06 -54.78 15.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.304 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 17' ' ' TYR . 84.8 t -58.61 -68.14 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.36 -65.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.415 1.072 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.401 HG13 ' O ' ' A' ' 11' ' ' ILE . 9.3 mt -51.65 -43.33 32.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.077 . . . . 0.0 109.373 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 13' ' ' VAL . 48.5 t -63.43 -22.97 67.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 110.019 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.494 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.4 t80 -96.84 -21.85 17.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 110.977 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.437 ' N ' ' O ' ' A' ' 14' ' ' VAL . 4.0 m-85 -86.72 -54.46 4.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -46.28 -35.9 5.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 37.2 ttp -55.74 -17.07 5.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 111.01 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 25' ' ' THR . 0.3 OUTLIER -112.3 -31.42 6.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.8 mt -69.9 -51.68 37.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.539 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.1 t80 -82.95 15.08 2.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.551 1.157 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.441 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.9 OUTLIER -128.87 -61.56 1.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.993 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.444 ' N ' ' O ' ' A' ' 21' ' ' LEU . 23.1 m -51.49 -35.45 40.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.367 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -82.75 8.85 11.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 111.026 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.441 ' CB ' ' O ' ' A' ' 24' ' ' MET . 23.7 p-10 -56.56 -39.71 73.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.6 tttt 43.99 80.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 109.264 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.358 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.48 ' CG ' ' O ' ' A' ' 1' ' ' LYS . 3.0 pttm . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 1.2 m-70 -101.73 22.01 13.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.516 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.404 ' C ' ' N ' ' A' ' 5' ' ' GLN . 3.0 mt -40.47 -37.8 0.75 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.459 ' O ' ' N ' ' A' ' 6' ' ' THR . 4.0 mm? -40.28 -32.38 0.18 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 0.0 109.349 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.429 ' HA ' ' CD2' ' A' ' 8' ' ' LEU . 9.1 tt0 -38.0 -30.3 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.485 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.7 t -85.23 -53.76 5.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.403 1.065 . . . . 0.0 110.397 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.485 ' N ' ' CG2' ' A' ' 6' ' ' THR . 6.2 t -57.22 -38.2 60.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 0.0 109.332 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.429 ' CD2' ' HA ' ' A' ' 5' ' ' GLN . 0.1 OUTLIER -62.63 -29.17 70.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.291 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -89.82 -36.94 14.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.615 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.506 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 47.6 mt -66.94 -57.24 10.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.441 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -59.36 -16.88 11.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -68.59 -55.46 11.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 110.264 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 91.4 t -57.76 -68.25 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.506 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.26 -65.51 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -52.09 -43.46 37.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' VAL . 8.7 m -63.78 -20.44 65.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.979 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.486 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.2 -21.5 15.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.409 1.068 . . . . 0.0 111.043 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.1 m-85 -86.97 -51.25 6.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 111.055 179.911 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.5 tp -47.67 -41.05 21.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.287 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 3.2 ttt -55.71 -17.1 5.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.457 1.098 . . . . 0.0 110.981 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.465 ' C ' ' CD1' ' A' ' 21' ' ' LEU . 0.1 OUTLIER -109.65 -28.23 8.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.133 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.572 HG21 ' CE2' ' A' ' 26' ' ' TYR . 1.4 mm -63.64 -79.74 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -46.41 -56.46 5.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 110.976 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.401 ' HA ' ' ND2' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -41.37 -76.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 110.942 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.51 HG22 ' CD1' ' A' ' 26' ' ' TYR . 0.5 OUTLIER -51.82 -28.55 16.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.42 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.572 ' CE2' HG21 ' A' ' 22' ' ' ILE . 8.0 m-30 -83.0 9.66 9.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 111.035 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.401 ' ND2' ' HA ' ' A' ' 24' ' ' MET . 0.9 OUTLIER -56.24 -51.88 66.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.336 179.94 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' ASN . 2.8 mttt 40.23 78.38 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.439 1.087 . . . . 0.0 109.299 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.238 -0.653 . . . . 0.0 109.238 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 55.53 21.94 4.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.569 1.168 . . . . 0.0 109.588 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -41.05 -33.58 0.34 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.242 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.483 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.9 mm? -43.62 -34.2 1.38 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.619 1.199 . . . . 0.0 109.283 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.472 ' HA ' ' CD1' ' A' ' 8' ' ' LEU . 33.8 tp60 -36.64 -31.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 110.29 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.488 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 5.6 t -93.85 -51.13 5.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.41 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.488 ' N ' ' CG2' ' A' ' 6' ' ' THR . 14.6 t -49.27 -40.65 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.323 179.913 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.472 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 3.4 mt -50.97 -49.01 61.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 7.3 t-80 -68.47 -36.5 79.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.575 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.496 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 22.9 mm -61.99 -61.05 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.445 HD12 ' CG1' ' A' ' 7' ' ' VAL . 1.6 mp -56.77 -18.42 7.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.371 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -68.16 -55.58 11.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' C ' ' A' ' 14' ' ' VAL . 96.0 t -57.76 -68.28 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.28 -65.6 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.402 HG13 ' O ' ' A' ' 11' ' ' ILE . 7.5 mt -51.8 -43.66 34.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.453 1.096 . . . . 0.0 109.277 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 13' ' ' VAL . 41.1 t -63.99 -20.25 65.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.527 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.6 t80 -100.66 -19.35 16.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 110.983 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' VAL . 4.3 m-85 -88.3 -52.34 5.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 111.038 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 23' ' ' PHE . 0.7 OUTLIER -45.24 -48.51 12.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.508 ' CG ' ' O ' ' A' ' 17' ' ' TYR . 0.6 OUTLIER -47.96 -22.54 0.6 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.991 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -101.59 -32.26 10.45 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.558 HG23 ' CD2' ' A' ' 26' ' ' TYR . 2.0 mt -75.67 -62.86 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.2 -179.915 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.608 ' CE1' ' ND2' ' A' ' 27' ' ' ASN . 1.4 t80 -40.54 -45.84 2.37 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 111.042 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.413 ' N ' ' SD ' ' A' ' 24' ' ' MET . 0.1 OUTLIER -54.36 -44.15 71.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.415 ' OG1' ' O ' ' A' ' 22' ' ' ILE . 21.6 p -81.79 -40.57 22.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.087 . . . . 0.0 110.368 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.558 ' CD2' HG23 ' A' ' 22' ' ' ILE . 5.9 m-30 -80.02 6.63 10.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.515 1.134 . . . . 0.0 111.0 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.608 ' ND2' ' CE1' ' A' ' 23' ' ' PHE . 0.4 OUTLIER -54.5 -35.14 62.81 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.14 . . . . 0.0 109.285 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.89 -40.53 63.11 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 0.0 109.224 -179.91 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.459 ' CD ' ' O ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.6 mttt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -128.08 22.27 6.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 109.58 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.406 ' C ' ' N ' ' A' ' 5' ' ' GLN . 0.3 OUTLIER -40.42 -37.14 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.278 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 6' ' ' THR . 2.8 mm? -40.67 -32.57 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.248 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.406 ' N ' ' C ' ' A' ' 3' ' ' LEU . 31.0 tt0 -37.8 -30.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.568 1.167 . . . . 0.0 110.319 -179.937 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.464 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 14.5 t -76.92 -54.2 6.88 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.437 1.086 . . . . 0.0 110.442 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.464 ' N ' ' CG2' ' A' ' 6' ' ' THR . 17.0 t -51.36 -34.07 14.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.115 . . . . 0.0 109.283 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.05 -31.49 72.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -88.57 -34.92 17.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.578 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.491 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 44.5 mt -67.4 -58.46 6.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.462 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -57.47 -19.16 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -68.44 -52.31 34.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.168 . . . . 0.0 110.38 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' TYR . 93.5 t -60.55 -67.83 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.571 1.169 . . . . 0.0 109.296 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.491 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.91 -64.91 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.271 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.8 mt -52.71 -42.51 41.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.597 1.186 . . . . 0.0 109.332 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.446 ' N ' ' O ' ' A' ' 13' ' ' VAL . 4.3 m -65.05 -19.55 66.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.969 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.482 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.5 -22.31 15.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 111.001 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.4 m-85 -83.69 -51.97 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.087 . . . . 0.0 110.984 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tp -46.97 -46.93 21.93 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.9 mtm -51.32 -20.56 1.74 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 111.03 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -98.42 -40.98 8.02 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.428 ' O ' ' N ' ' A' ' 25' ' ' THR . 1.1 mt -67.17 -56.46 13.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.475 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.7 OUTLIER -40.75 -45.3 2.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.11 . . . . 0.0 111.053 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.71 -37.68 59.51 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.56 1.162 . . . . 0.0 110.986 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.428 ' N ' ' O ' ' A' ' 22' ' ' ILE . 20.8 p -82.44 -50.18 9.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 110.423 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 7.8 m-30 -71.87 0.43 9.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 110.987 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.475 ' N ' ' O ' ' A' ' 23' ' ' PHE . 0.2 OUTLIER -48.83 -62.9 1.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' ASN . 10.0 mmtp 39.7 76.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.269 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 45.5 mmtt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.366 -179.961 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 66.17 22.17 11.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.56 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.0 mt -40.59 -34.02 0.32 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.487 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.9 mm? -43.03 -34.68 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.258 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.467 ' HA ' ' CD1' ' A' ' 8' ' ' LEU . 12.1 tp60 -36.43 -31.48 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 110.274 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.49 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 5.7 t -92.64 -51.22 5.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.436 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.49 ' N ' ' CG2' ' A' ' 6' ' ' THR . 15.0 t -49.69 -39.89 14.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.467 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 3.4 mt -52.75 -48.43 66.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -66.61 -42.21 87.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.599 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.493 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 60.3 mt -57.71 -60.51 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.577 1.173 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.449 HD12 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -56.88 -18.38 7.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.02 -56.36 9.24 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 16' ' ' SER . 82.5 t -56.84 -68.22 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.454 1.096 . . . . 0.0 109.254 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.493 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.34 -65.88 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 6.9 mt -52.4 -42.61 38.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.135 . . . . 0.0 109.289 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.2 m -64.46 -19.12 65.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.066 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.488 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.6 t80 -101.96 -21.88 14.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 110.983 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 13.8 m-85 -86.22 -49.03 8.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.105 . . . . 0.0 110.979 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.573 HD11 ' CZ ' ' A' ' 23' ' ' PHE . 0.1 OUTLIER -49.0 -44.52 41.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.333 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 7.0 mtm -60.97 -12.14 10.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 110.983 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.414 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.2 OUTLIER -102.14 -38.57 7.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 0.0 109.255 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt -61.97 -56.01 20.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.343 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.573 ' CZ ' HD11 ' A' ' 19' ' ' LEU . 5.5 m-30 -67.21 -7.12 21.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 111.011 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.49 -33.33 10.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.555 1.16 . . . . 0.0 110.976 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 14.7 p -85.9 -40.53 15.83 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.541 1.15 . . . . 0.0 110.331 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -81.57 8.19 10.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 111.0 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.403 ' CG ' ' O ' ' A' ' 23' ' ' PHE . 1.7 m-80 -116.12 -53.67 2.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.4 ' CB ' ' O ' ' A' ' 27' ' ' ASN . 8.7 tttt 81.99 -51.4 0.23 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 109.295 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 59.33 22.04 10.37 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 109.577 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.0 mt -40.88 -32.3 0.22 Allowed 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.516 1.135 . . . . 0.0 109.25 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.484 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.7 mm? -44.45 -35.04 2.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.486 ' HA ' ' CD1' ' A' ' 8' ' ' LEU . 26.6 tp60 -36.5 -31.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 110.286 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.489 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 4.4 t -97.07 -51.07 4.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 110.381 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.489 ' N ' ' CG2' ' A' ' 6' ' ' THR . 18.9 t -45.61 -39.86 2.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.573 1.17 . . . . 0.0 109.301 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.486 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 1.7 mt -51.07 -49.22 61.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.344 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -68.48 -28.47 67.06 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.453 1.096 . . . . 0.0 109.559 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.493 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 40.6 mm -68.39 -60.47 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.447 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -57.65 -17.76 8.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -68.16 -56.46 8.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.351 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.458 ' O ' ' N ' ' A' ' 16' ' ' SER . 97.2 t -56.74 -68.38 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.15 . . . . 0.0 109.339 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.493 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.14 -65.9 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.083 . . . . 0.0 109.304 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -51.61 -43.43 32.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 109.231 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.458 ' N ' ' O ' ' A' ' 13' ' ' VAL . 30.7 t -63.59 -21.7 66.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 109.977 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.494 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -98.47 -21.86 16.33 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.457 1.098 . . . . 0.0 110.986 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.9 m-85 -86.37 -52.73 5.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 110.988 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -46.99 -39.24 12.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.486 ' O ' ' CG ' ' A' ' 24' ' ' MET . 16.0 ttm -56.03 -16.7 5.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.09 . . . . 0.0 110.985 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -112.08 -26.16 8.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mm -65.98 -59.92 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.268 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.511 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -81.73 16.29 1.85 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 -179.957 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.486 ' CG ' ' O ' ' A' ' 20' ' ' MET . 9.8 mtt -125.97 -64.78 1.03 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 111.036 -179.938 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 60.4 m -51.86 -30.68 24.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.366 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -82.53 8.82 10.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -55.95 -38.19 70.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.247 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.7 mttt -54.33 -66.01 0.47 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 -179.902 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.155 . . . . 0.0 109.299 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . 0.501 ' O ' ' CB ' ' A' ' 5' ' ' GLN . 0.0 OUTLIER -127.07 89.72 3.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.577 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.42 ' N ' ' CD1' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -46.24 -46.66 17.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.294 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.489 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.8 mm? -47.92 -33.06 7.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.501 ' CB ' ' O ' ' A' ' 2' ' ' HIS . 3.7 tm0? -36.57 -31.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.291 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 4' ' ' LEU . 4.7 t -97.11 -51.07 4.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 0.0 110.348 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.481 ' N ' ' CG2' ' A' ' 6' ' ' THR . 21.3 t -45.44 -39.29 2.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.417 1.073 . . . . 0.0 109.249 -179.918 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.475 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 1.6 mt -52.51 -48.68 65.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -69.29 -27.3 65.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.61 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.496 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 85.8 mt -69.93 -60.49 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.469 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -55.92 -19.31 6.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -69.17 -51.89 33.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.346 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.452 ' O ' ' N ' ' A' ' 17' ' ' TYR . 61.9 t -61.09 -67.67 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.73 -64.94 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -52.76 -42.46 42.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.236 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' VAL . 29.5 t -64.86 -20.42 66.41 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 109.999 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.491 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.44 -22.24 15.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.997 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.6 m-85 -84.26 -52.91 5.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.144 . . . . 0.0 110.999 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -45.29 -46.59 12.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 19.8 ttt -47.41 -23.24 0.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 111.039 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -100.14 -38.37 8.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt -63.58 -54.25 34.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.455 ' CD1' ' O ' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -67.82 -5.92 18.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 111.003 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -101.45 -56.81 2.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 110.98 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 17.3 p -54.38 -41.38 69.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 110.408 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -81.94 8.07 11.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 110.967 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -114.65 -43.52 3.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.36 -44.99 96.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.5 ttpp . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 109.268 -179.977 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.6 tttm . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -129.9 21.91 5.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 109.585 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.1 mt -40.91 -33.86 0.35 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.353 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.481 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.8 mm? -43.67 -34.33 1.45 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.253 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.477 ' HA ' ' CD1' ' A' ' 8' ' ' LEU . 9.0 tt0 -36.93 -31.0 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.606 1.191 . . . . 0.0 110.376 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.485 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 5.1 t -97.21 -51.23 4.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 110.384 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.485 ' N ' ' CG2' ' A' ' 6' ' ' THR . 20.6 t -45.21 -39.92 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.477 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 1.6 mt -51.74 -48.82 63.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 21.8 m-70 -69.59 -36.77 76.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 109.642 179.906 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.506 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 47.6 mm -62.3 -60.65 2.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 109.293 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.455 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -58.28 -16.97 8.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -69.08 -54.72 13.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.291 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.462 ' O ' ' C ' ' A' ' 14' ' ' VAL . 95.5 t -58.74 -68.45 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.334 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.506 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -35.5 -63.87 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 0.0 109.277 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 9.8 mt -47.53 -48.13 10.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.27 -179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -58.91 -27.86 65.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.042 179.904 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.518 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.1 t80 -92.35 -19.92 21.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 111.009 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' VAL . 12.1 m-85 -90.18 -44.75 9.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.547 1.154 . . . . 0.0 111.067 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -50.97 -39.09 54.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.437 1.086 . . . . 0.0 109.301 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.4 ptt? -71.28 -2.56 16.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 111.01 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.501 ' O ' ' CB ' ' A' ' 25' ' ' THR . 70.4 mt -112.39 -30.86 7.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.548 ' O ' ' CG ' ' A' ' 26' ' ' TYR . 1.3 mm -57.2 -77.57 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.593 1.183 . . . . 0.0 109.339 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.4 m-85 -54.01 -48.06 70.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.599 1.187 . . . . 0.0 111.016 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.439 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -54.01 -69.58 0.12 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 1.146 . . . . 0.0 110.943 -179.937 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.501 ' CB ' ' O ' ' A' ' 21' ' ' LEU . 14.4 m -51.08 -33.89 27.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.095 . . . . 0.0 110.461 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.548 ' CG ' ' O ' ' A' ' 22' ' ' ILE . 7.7 m-30 -80.04 6.7 10.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 111.038 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.439 ' CB ' ' O ' ' A' ' 24' ' ' MET . 24.8 p-10 -61.78 -47.65 84.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' OD1' ' A' ' 27' ' ' ASN . 3.8 mtmt 40.15 77.96 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.514 ' CD ' ' C ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.44 1.088 . . . . 0.0 109.305 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 69.77 22.14 6.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 109.653 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.412 ' C ' ' N ' ' A' ' 5' ' ' GLN . 0.1 OUTLIER -39.93 -37.7 0.6 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.465 ' O ' ' N ' ' A' ' 6' ' ' THR . 4.1 mm? -40.11 -32.54 0.18 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.412 ' N ' ' C ' ' A' ' 3' ' ' LEU . 2.0 tt0 -37.91 -30.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.256 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.482 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.8 t -84.88 -53.55 5.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 110.373 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.482 ' N ' ' CG2' ' A' ' 6' ' ' THR . 6.6 t -57.62 -37.88 61.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.214 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.412 ' CD2' ' HA ' ' A' ' 5' ' ' GLN . 0.2 OUTLIER -64.19 -26.4 68.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.937 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 3.2 t60 -91.9 -36.85 13.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.578 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.504 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 95.8 mt -67.41 -56.82 11.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.449 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -59.2 -17.28 11.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -68.81 -53.78 19.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 110.301 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 17' ' ' TYR . 84.1 t -59.3 -68.12 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.453 1.096 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.504 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.41 -64.93 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -52.41 -43.36 40.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.5 t -64.33 -20.03 65.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.122 . . . . 0.0 110.077 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.487 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.0 -21.61 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 111.01 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' VAL . 18.9 m-85 -85.0 -52.5 5.93 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 0.0 110.959 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -45.9 -46.24 15.81 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.6 mtp -48.4 -22.61 0.74 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 111.033 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.5 ' O ' ' CG2' ' A' ' 25' ' ' THR . 0.3 OUTLIER -99.67 -39.86 8.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt -61.67 -54.2 38.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 179.927 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.452 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -67.11 -6.56 18.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.962 -179.942 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -97.92 -52.55 3.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.979 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.5 ' CG2' ' O ' ' A' ' 21' ' ' LEU . 66.2 p -49.19 -48.78 44.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.341 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -81.39 8.55 9.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 111.002 -179.905 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.441 ' ND2' ' O ' ' A' ' 23' ' ' PHE . 2.3 m-80 -125.11 33.93 5.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.416 1.072 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.9 -33.67 37.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 10.9 mttm . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.974 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 45.71 93.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.477 1.11 . . . . 0.0 109.637 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.7 mp -91.35 -54.79 3.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.344 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 6' ' ' THR . 1.3 mm? -104.59 -46.62 4.3 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.411 ' C ' ' O ' ' A' ' 4' ' ' LEU . 7.3 mt-30 -37.51 -31.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.331 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.461 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.0 t -78.32 -54.21 6.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.558 1.162 . . . . 0.0 110.436 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.461 ' N ' ' CG2' ' A' ' 6' ' ' THR . 16.9 t -48.59 -35.13 6.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.555 1.159 . . . . 0.0 109.354 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.96 -35.14 77.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.584 1.177 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 6' ' ' THR . 71.1 t60 -84.11 -38.05 21.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.554 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.502 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 78.8 mt -64.37 -59.28 4.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.528 1.142 . . . . 0.0 109.253 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.434 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -57.82 -17.6 8.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 109.268 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -68.16 -57.04 6.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 0.0 110.332 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 96.7 t -56.15 -68.37 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.222 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.502 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.2 -65.99 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 -179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.1 mt -51.68 -43.45 33.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.239 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 30.4 t -63.46 -21.52 66.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.959 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.492 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.06 -21.62 16.11 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.513 1.133 . . . . 0.0 111.023 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' VAL . 12.8 m-85 -87.34 -52.38 5.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 111.057 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -43.0 -47.37 5.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.8 ttt -48.09 -35.29 11.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.551 1.157 . . . . 0.0 111.063 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.2 OUTLIER -88.83 -29.92 19.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.246 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 23' ' ' PHE . 1.3 mm -65.38 -74.34 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.357 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.459 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 1.3 t80 -35.55 -48.63 0.52 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.459 1.1 . . . . 0.0 110.957 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.49 -62.61 1.75 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 111.005 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.4 ' OG1' ' O ' ' A' ' 22' ' ' ILE . 18.5 p -50.59 -40.25 52.05 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.441 1.088 . . . . 0.0 110.381 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.8 m-30 -77.35 3.61 12.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.132 . . . . 0.0 110.989 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.517 ' O ' ' CB ' ' A' ' 28' ' ' LYS . 1.6 m-80 -119.88 -60.63 1.69 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.517 ' CB ' ' O ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER 90.07 -31.14 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.6 1.187 . . . . 0.0 109.375 -179.946 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.4 ' N ' ' HG3' ' A' ' 28' ' ' LYS . 4.8 tttt . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . 0.516 ' O ' ' CB ' ' A' ' 5' ' ' GLN . 0.0 OUTLIER 75.76 22.47 1.51 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.616 -179.964 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.416 ' O ' ' C ' ' A' ' 4' ' ' LEU . 0.1 OUTLIER -47.66 -76.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.485 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.2 mm? -39.47 -43.21 1.22 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.45 1.094 . . . . 0.0 109.372 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.516 ' CB ' ' O ' ' A' ' 2' ' ' HIS . 7.1 tp60 -35.29 -33.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.335 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.485 ' N ' ' O ' ' A' ' 4' ' ' LEU . 1.9 t -97.15 -48.22 5.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.383 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.444 ' N ' ' CG2' ' A' ' 6' ' ' THR . 13.2 t -48.38 -39.46 9.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.573 1.171 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.487 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 1.6 mt -51.23 -49.36 61.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 6.4 t-80 -64.91 -31.11 72.18 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 0.0 109.627 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.494 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 62.1 mt -68.23 -59.88 3.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.464 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -54.87 -19.81 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.52 -53.73 21.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.285 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 17' ' ' TYR . 92.0 t -59.42 -67.98 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.61 -65.53 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.6 mt -52.02 -42.84 35.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.346 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 4.5 m -63.71 -22.74 67.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.498 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.4 t80 -97.08 -22.31 16.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 111.015 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.453 ' O ' ' N ' ' A' ' 21' ' ' LEU . 21.9 m-85 -87.0 -53.8 4.68 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.448 1.092 . . . . 0.0 111.001 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 18' ' ' PHE . 0.0 OUTLIER -40.5 -48.2 2.77 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.48 1.112 . . . . 0.0 109.266 -179.918 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.1 mtt -44.83 -39.94 5.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' PHE . 10.3 mt -80.27 -39.23 29.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.374 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.9 mt -59.39 -50.6 79.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.491 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -74.12 2.13 9.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 179.93 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -111.47 -29.15 7.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.459 1.099 . . . . 0.0 110.986 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 21.4 p -76.27 -42.45 45.51 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 110.401 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 5.9 m-30 -82.68 8.87 10.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.995 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -111.4 -43.11 3.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 179.901 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.6 mttt -118.73 58.46 0.84 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.095 . . . . 0.0 109.253 -179.929 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . 0.565 ' CD2' ' HG3' ' A' ' 5' ' ' GLN . 0.0 OUTLIER 75.06 23.14 1.68 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 109.635 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 4' ' ' LEU . 0.1 OUTLIER -47.55 -75.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.489 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.9 mt -40.4 -42.96 1.69 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.565 ' HG3' ' CD2' ' A' ' 2' ' ' HIS . 0.0 OUTLIER -35.3 -32.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.321 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 4' ' ' LEU . 1.8 t -97.8 -47.87 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 0.0 110.436 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.44 ' N ' ' CG2' ' A' ' 6' ' ' THR . 11.5 t -49.13 -40.24 13.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.085 . . . . 0.0 109.287 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.484 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 1.8 mt -49.39 -50.07 41.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.442 1.088 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -63.18 -36.5 83.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.567 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.495 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 24.8 mm -63.16 -60.98 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 0.0 109.347 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.464 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -55.85 -19.32 6.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -68.72 -53.39 22.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 110.317 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' TYR . 98.5 t -59.65 -67.74 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.65 -65.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.584 1.177 . . . . 0.0 109.325 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -52.61 -42.43 40.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.3 m -64.73 -20.19 66.2 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 110.036 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.487 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.11 -22.02 15.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.444 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.6 m-85 -84.33 -52.08 6.48 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 110.939 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.422 ' O ' ' N ' ' A' ' 23' ' ' PHE . 0.0 OUTLIER -46.37 -47.15 18.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.31 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 17.1 ttp -48.42 -22.73 0.76 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 110.948 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.416 ' C ' ' CD1' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -98.52 -40.64 8.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.512 HG22 ' CD2' ' A' ' 26' ' ' TYR . 1.1 mt -66.55 -57.21 11.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.444 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -42.29 -59.46 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 111.046 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.3 mmt -53.66 -60.59 3.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.589 1.181 . . . . 0.0 110.982 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.6 p -50.3 -41.44 50.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 110.349 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.512 ' CD2' HG22 ' A' ' 22' ' ' ILE . 6.2 m-30 -81.05 7.05 11.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.584 1.178 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.444 ' ND2' ' O ' ' A' ' 23' ' ' PHE . 1.3 m-80 -115.46 -51.5 2.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.7 mtpm? -120.95 62.07 0.88 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.472 1.108 . . . . 0.0 109.251 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.455 1.097 . . . . 0.0 109.314 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.542 ' C ' ' CG ' ' A' ' 2' ' ' HIS . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . 0.542 ' CG ' ' C ' ' A' ' 1' ' ' LYS . 0.0 OUTLIER -166.68 89.78 0.38 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.157 . . . . 0.0 109.619 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.441 ' CD1' ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -46.58 -46.22 19.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 109.257 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.487 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.8 mm? -48.36 -32.3 7.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.344 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.498 ' CB ' ' O ' ' A' ' 2' ' ' HIS . 0.0 OUTLIER -36.85 -31.01 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.437 1.086 . . . . 0.0 110.292 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.487 ' N ' ' O ' ' A' ' 4' ' ' LEU . 4.9 t -97.43 -51.08 4.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 110.415 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.481 ' N ' ' CG2' ' A' ' 6' ' ' THR . 21.0 t -45.6 -40.21 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.474 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 1.8 mt -50.76 -49.33 58.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.446 1.091 . . . . 0.0 109.273 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 73.8 t60 -68.07 -40.0 82.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.629 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.486 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 28.0 mm -60.21 -62.19 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.482 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.6 mp -54.2 -19.63 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.256 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.03 -47.9 60.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.504 HG11 ' CE1' ' A' ' 17' ' ' TYR . 80.0 t -66.89 -68.58 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.496 ' HB ' ' CE2' ' A' ' 18' ' ' PHE . 0.0 OUTLIER -35.01 -58.99 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.289 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 5.1 mt -43.35 -52.45 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.468 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -55.95 -34.58 65.81 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.498 1.124 . . . . 0.0 109.994 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.504 ' CE1' HG11 ' A' ' 13' ' ' VAL . 4.6 m-85 -84.07 -19.15 34.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 110.932 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.496 ' CE2' ' HB ' ' A' ' 14' ' ' VAL . 5.4 m-85 -85.07 -51.08 6.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 110.909 -179.899 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.663 ' CD1' ' CD1' ' A' ' 23' ' ' PHE . 0.8 OUTLIER -46.7 -46.67 20.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 16.4 ttm -54.1 -17.69 2.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.411 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.1 OUTLIER -102.39 -32.16 10.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.8 mt -66.88 -65.62 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.663 ' CD1' ' CD1' ' A' ' 19' ' ' LEU . 3.1 m-85 -57.99 -15.65 9.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -79.95 -35.35 37.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 111.049 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 16.7 p -82.06 -39.86 22.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.562 1.164 . . . . 0.0 110.402 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.5 m-30 -78.82 5.07 12.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.485 1.116 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.404 ' ND2' ' O ' ' A' ' 23' ' ' PHE . 0.2 OUTLIER -51.29 -45.14 62.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.342 -179.945 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.7 mmtt -139.82 -65.07 0.47 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.1 . . . . 0.0 109.3 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.283 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.514 ' HB3' ' CE1' ' A' ' 2' ' ' HIS . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . 0.514 ' CE1' ' HB3' ' A' ' 1' ' ' LYS . 0.0 OUTLIER 43.42 91.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.61 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.445 HD12 ' N ' ' A' ' 3' ' ' LEU . 0.3 OUTLIER -48.06 -35.46 11.26 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.565 1.166 . . . . 0.0 109.324 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.549 ' N ' ' CD2' ' A' ' 4' ' ' LEU . 0.9 OUTLIER -58.62 -34.71 71.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 109.262 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.477 ' HA ' ' CD1' ' A' ' 8' ' ' LEU . 0.9 OUTLIER -58.43 -17.49 21.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.289 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.458 ' C ' ' N ' ' A' ' 8' ' ' LEU . 0.2 OUTLIER -86.89 -55.11 3.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.462 179.955 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.455 ' CG1' HD13 ' A' ' 11' ' ' ILE . 33.6 t -40.36 -29.36 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.5 1.125 . . . . 0.0 109.396 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.477 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 18.5 mt -55.23 -50.73 68.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.494 ' O ' ' CB ' ' A' ' 12' ' ' GLN . 0.2 OUTLIER -65.9 -50.14 65.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.538 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.498 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 37.7 mm -50.23 -63.83 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.466 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.6 mp -53.93 -20.77 4.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 109.241 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.494 ' CB ' ' O ' ' A' ' 9' ' ' HIS . 0.6 OUTLIER -67.73 -54.57 18.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 110.396 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.454 ' O ' ' N ' ' A' ' 16' ' ' SER . 90.2 t -58.65 -67.86 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.413 1.07 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.498 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.7 -65.5 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.404 1.065 . . . . 0.0 109.271 179.947 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.0 mt -52.33 -42.28 37.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.085 . . . . 0.0 109.302 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 41.6 t -64.89 -20.4 66.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.974 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.491 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -99.49 -22.52 15.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 111.058 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.433 ' N ' ' O ' ' A' ' 14' ' ' VAL . 11.5 m-85 -83.85 -52.21 6.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.407 HD11 ' N ' ' A' ' 20' ' ' MET . 0.9 OUTLIER -46.08 -47.08 17.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.342 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.407 ' N ' HD11 ' A' ' 19' ' ' LEU . 4.9 ttp -49.35 -21.81 0.96 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 111.046 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -99.14 -38.57 8.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.403 ' O ' ' OG1' ' A' ' 25' ' ' THR . 1.2 mt -64.54 -56.05 18.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.447 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.9 OUTLIER -54.47 -49.19 70.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.548 1.155 . . . . 0.0 110.995 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.92 -40.7 61.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 110.957 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.403 ' OG1' ' O ' ' A' ' 22' ' ' ILE . 16.5 p -81.32 -40.55 23.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.401 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -81.72 8.58 9.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 111.001 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' PHE . 0.3 OUTLIER -56.54 -43.89 80.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.6 tttt 43.26 81.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.587 1.18 . . . . 0.0 109.306 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.318 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 7.6 mttp . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -91.88 21.95 4.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 109.588 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.1 mt -42.29 -34.99 0.87 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.4 mt -43.85 -31.09 0.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' GLN . . . . . 0.441 ' HA ' ' CD2' ' A' ' 8' ' ' LEU . 28.8 tt0 -37.64 -30.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' THR . . . . . 0.487 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.1 t -84.27 -53.41 5.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 110.431 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.487 ' N ' ' CG2' ' A' ' 6' ' ' THR . 5.6 t -58.19 -39.02 71.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.441 ' CD2' ' HA ' ' A' ' 5' ' ' GLN . 0.1 OUTLIER -62.36 -27.62 69.19 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.458 1.099 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -91.25 -36.28 13.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.663 179.931 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.506 ' O ' ' CG2' ' A' ' 14' ' ' VAL . 8.9 mm -68.26 -57.0 10.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.384 1.053 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.43 ' HA ' ' CG2' ' A' ' 14' ' ' VAL . 1.7 mp -59.03 -16.82 10.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.496 1.122 . . . . 0.0 109.38 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -68.18 -56.95 6.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . 0.458 ' O ' ' C ' ' A' ' 14' ' ' VAL . 73.8 t -56.31 -68.47 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.506 ' CG2' ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.05 -66.14 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.267 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.4 HG13 ' O ' ' A' ' 11' ' ' ILE . 7.4 mt -51.62 -43.53 32.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.567 1.167 . . . . 0.0 109.315 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 2.1 m -63.12 -21.82 66.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.518 1.136 . . . . 0.0 109.979 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.487 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.4 t80 -98.95 -21.38 16.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' VAL . 19.4 m-85 -88.81 -52.31 5.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 111.06 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -47.78 -34.59 8.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' MET . . . . . 0.493 ' O ' ' CG ' ' A' ' 24' ' ' MET . 5.4 mtt -60.18 -13.23 11.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 111.033 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.442 ' O ' ' N ' ' A' ' 25' ' ' THR . 0.3 OUTLIER -113.26 -32.8 6.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.602 ' O ' ' CD1' ' A' ' 26' ' ' TYR . 1.3 mt -66.0 -53.85 33.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' PHE . . . . . 0.513 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -84.39 16.05 3.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 0.0 110.992 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' MET . . . . . 0.493 ' CG ' ' O ' ' A' ' 20' ' ' MET . 7.7 mtt -128.12 -66.56 0.85 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.148 . . . . 0.0 111.043 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' LEU . 91.8 m -52.37 -24.92 8.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.351 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' TYR . . . . . 0.602 ' CD1' ' O ' ' A' ' 22' ' ' ILE . 5.1 m-85 -81.39 2.89 26.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 110.952 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 2.0 m-80 -50.55 -63.14 1.22 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.251 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.6 mmtm 40.11 77.98 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.6 t60 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.575 -0.528 . . . . 0.0 109.575 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.572 ' O ' HG22 ' A' ' 14' ' ' VAL . 96.3 mt -62.5 -59.36 4.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.453 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -56.13 -18.91 6.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.568 1.167 . . . . 0.0 109.23 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -68.35 -54.88 14.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.451 ' O ' ' C ' ' A' ' 14' ' ' VAL . 83.7 t -58.39 -68.03 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.572 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.42 -65.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.0 mt -52.34 -43.04 39.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.55 1.156 . . . . 0.0 109.35 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.0 m -64.32 -19.84 65.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.033 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.484 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.65 -21.68 15.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.564 1.165 . . . . 0.0 111.025 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.2 m-85 -85.6 -51.53 6.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 111.015 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.609 HD13 ' C ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -46.22 -46.75 17.81 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.508 ' N ' HD13 ' A' ' 19' ' ' LEU . 23.0 ttt -49.45 -21.98 1.07 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.516 1.135 . . . . 0.0 110.975 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.734 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -98.96 -38.95 8.79 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.524 1.14 . . . . 0.0 109.375 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 3.9 t60 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.567 -0.531 . . . . 0.0 109.567 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.549 ' O ' HG22 ' A' ' 14' ' ' VAL . 47.2 mm -65.1 -59.46 4.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.442 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -57.52 -17.86 7.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.16 -56.73 7.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 110.336 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.454 ' O ' ' N ' ' A' ' 16' ' ' SER . 88.7 t -56.45 -68.27 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.549 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.38 -66.45 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.239 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -51.95 -42.33 33.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 47.1 t -64.01 -21.29 66.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.413 1.07 . . . . 0.0 109.944 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.495 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.6 t80 -99.29 -22.03 15.78 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 14' ' ' VAL . 11.9 m-85 -87.16 -51.78 5.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 111.061 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -49.7 -34.11 17.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 0.0 109.251 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 8.6 mtp -65.34 -8.53 18.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.549 1.155 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.657 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -113.97 -34.7 5.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 179.991 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 9' ' ' HIS . . . . . 0.427 ' O ' ' CB ' ' A' ' 12' ' ' GLN . 4.1 m-70 . . . . . 0 N--CA 1.452 -0.374 0 N-CA-C 109.606 -0.516 . . . . 0.0 109.606 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.552 ' O ' HG22 ' A' ' 14' ' ' VAL . 42.0 mt -54.52 -63.89 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.562 1.164 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.425 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.6 mp -54.28 -20.17 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.427 ' CB ' ' O ' ' A' ' 9' ' ' HIS . 0.3 OUTLIER -66.8 -58.93 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 110.263 -179.96 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 85.0 t -54.33 -68.54 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.589 HG12 ' CE2' ' A' ' 18' ' ' PHE . 0.0 OUTLIER -36.28 -67.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.585 1.178 . . . . 0.0 109.299 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.7 mt -51.05 -43.01 25.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 38.1 t -63.38 -21.65 66.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.971 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.5 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -99.87 -20.3 16.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 111.072 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.589 ' CE2' HG12 ' A' ' 14' ' ' VAL . 18.6 m-85 -91.95 -49.66 6.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 111.009 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -50.67 -31.75 17.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.453 ' CG ' ' O ' ' A' ' 17' ' ' TYR . 0.3 OUTLIER -68.49 -6.35 24.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 25.3 mt -114.53 -36.65 4.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.354 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.4 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 -179.992 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.641 -0.503 . . . . 0.0 109.641 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.564 ' O ' HG22 ' A' ' 14' ' ' VAL . 35.4 mm -65.81 -60.19 2.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.573 1.171 . . . . 0.0 109.221 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.445 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -56.33 -18.58 6.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.23 -55.8 10.95 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.45 ' O ' ' N ' ' A' ' 16' ' ' SER . 93.2 t -57.46 -68.35 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.092 . . . . 0.0 109.312 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.564 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.2 -65.53 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 109.311 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.4 mt -51.82 -43.84 35.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.6 m -63.27 -21.33 66.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.968 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.493 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.4 t80 -99.13 -21.55 16.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 111.013 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 15.1 m-85 -87.75 -52.11 5.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 0.0 110.988 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.488 HD23 ' HB ' ' A' ' 22' ' ' ILE . 0.4 OUTLIER -48.26 -36.19 13.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.306 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.2 ttt -60.68 -12.39 10.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 110.954 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 9.3 mt -112.38 -31.94 6.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 109.274 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.488 ' HB ' HD23 ' A' ' 19' ' ' LEU . 1.8 mt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.642 -0.503 . . . . 0.0 109.642 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.567 ' O ' HG22 ' A' ' 14' ' ' VAL . 21.1 mm -65.88 -58.09 8.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.493 1.121 . . . . 0.0 109.299 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.468 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -57.53 -18.76 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 109.319 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -68.25 -53.84 21.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.351 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.459 ' O ' ' N ' ' A' ' 17' ' ' TYR . 77.4 t -59.05 -68.06 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.567 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.71 -65.52 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.0 mt -52.82 -41.98 41.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.56 1.163 . . . . 0.0 109.39 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.9 m -65.23 -18.58 65.42 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.035 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.482 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.6 t80 -102.17 -22.17 14.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.444 ' N ' ' O ' ' A' ' 14' ' ' VAL . 13.4 m-85 -84.98 -50.11 7.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 110.971 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -48.36 -46.14 36.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -55.92 -17.17 5.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 111.031 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.1 mt -97.79 -42.77 7.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 109.251 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.975 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.633 -0.506 . . . . 0.0 109.633 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.577 ' O ' HG22 ' A' ' 14' ' ' VAL . 25.2 mm -61.73 -63.94 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.46 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.6 mp -55.07 -19.69 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.323 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.06 -54.78 15.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.304 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 17' ' ' TYR . 84.8 t -58.61 -68.14 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.577 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.36 -65.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.415 1.072 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.402 HG13 ' O ' ' A' ' 11' ' ' ILE . 9.3 mt -51.65 -43.33 32.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.077 . . . . 0.0 109.373 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 13' ' ' VAL . 48.5 t -63.43 -22.97 67.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 110.019 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.494 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.4 t80 -96.84 -21.85 17.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 110.977 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.437 ' N ' ' O ' ' A' ' 14' ' ' VAL . 4.0 m-85 -86.72 -54.46 4.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.682 HD23 ' HB ' ' A' ' 22' ' ' ILE . 0.9 OUTLIER -46.28 -35.9 5.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 37.2 ttp -55.74 -17.07 5.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 111.01 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.576 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -112.3 -31.42 6.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.682 ' HB ' HD23 ' A' ' 19' ' ' LEU . 1.8 mt . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.615 -0.513 . . . . 0.0 109.615 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.558 ' O ' HG22 ' A' ' 14' ' ' VAL . 47.6 mt -66.94 -57.24 10.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.45 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -59.36 -16.88 11.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -68.59 -55.46 11.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 110.264 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 91.4 t -57.76 -68.25 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.558 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.26 -65.51 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -52.09 -43.46 37.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' VAL . 8.7 m -63.78 -20.44 65.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.979 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.486 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.2 -21.5 15.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.409 1.068 . . . . 0.0 111.043 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.454 ' CE2' HG12 ' A' ' 14' ' ' VAL . 17.1 m-85 -86.97 -51.25 6.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 111.055 179.911 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.512 HD12 ' HB ' ' A' ' 22' ' ' ILE . 3.5 tp -47.67 -41.05 21.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.287 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 3.2 ttt -55.71 -17.1 5.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.457 1.098 . . . . 0.0 110.981 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.93 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -109.65 -28.23 8.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.133 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.512 ' HB ' HD12 ' A' ' 19' ' ' LEU . 1.4 mm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 7.3 t-80 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.575 -0.528 . . . . 0.0 109.575 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.566 ' O ' HG22 ' A' ' 14' ' ' VAL . 22.9 mm -61.99 -61.05 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.447 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.6 mp -56.77 -18.42 7.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.371 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -68.16 -55.58 11.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' C ' ' A' ' 14' ' ' VAL . 96.0 t -57.76 -68.28 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.566 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.28 -65.6 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.401 HG13 ' O ' ' A' ' 11' ' ' ILE . 7.5 mt -51.8 -43.66 34.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.453 1.096 . . . . 0.0 109.277 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 13' ' ' VAL . 41.1 t -63.99 -20.25 65.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.527 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.6 t80 -100.66 -19.35 16.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 110.983 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' VAL . 4.3 m-85 -88.3 -52.34 5.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 111.038 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.49 HD23 ' HA ' ' A' ' 19' ' ' LEU . 0.7 OUTLIER -45.24 -48.51 12.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.508 ' CG ' ' O ' ' A' ' 17' ' ' TYR . 0.6 OUTLIER -47.96 -22.54 0.6 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.991 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.444 ' HB3' ' HE2' ' A' ' 20' ' ' MET . 0.3 OUTLIER -101.59 -32.26 10.45 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.486 ' HB ' HD23 ' A' ' 19' ' ' LEU . 2.0 mt . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.2 -179.915 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.578 -0.527 . . . . 0.0 109.578 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.581 ' O ' HG22 ' A' ' 14' ' ' VAL . 44.5 mt -67.4 -58.46 6.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.478 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -57.47 -19.16 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -68.44 -52.31 34.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.168 . . . . 0.0 110.38 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' TYR . 93.5 t -60.55 -67.83 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.571 1.169 . . . . 0.0 109.296 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.581 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.91 -64.91 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.271 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.8 mt -52.71 -42.51 41.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.597 1.186 . . . . 0.0 109.332 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.446 ' N ' ' O ' ' A' ' 13' ' ' VAL . 4.3 m -65.05 -19.55 66.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.969 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.482 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.5 -22.31 15.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 111.001 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.472 ' HA ' HD23 ' A' ' 21' ' ' LEU . 3.4 m-85 -83.69 -51.97 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.087 . . . . 0.0 110.984 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tp -46.97 -46.93 21.93 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.9 mtm -51.32 -20.56 1.74 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 111.03 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.472 HD23 ' HA ' ' A' ' 18' ' ' PHE . 0.3 OUTLIER -98.42 -40.98 8.02 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.1 mt . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.279 -179.978 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 109.599 -0.519 . . . . 0.0 109.599 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.549 ' O ' HG22 ' A' ' 14' ' ' VAL . 60.3 mt -57.71 -60.51 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.577 1.173 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.447 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -56.88 -18.38 7.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.02 -56.36 9.24 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 16' ' ' SER . 82.5 t -56.84 -68.22 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.454 1.096 . . . . 0.0 109.254 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.549 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.34 -65.88 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 6.9 mt -52.4 -42.61 38.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.135 . . . . 0.0 109.289 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.2 m -64.46 -19.12 65.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.066 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.488 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.6 t80 -101.96 -21.88 14.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 110.983 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 13.8 m-85 -86.22 -49.03 8.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.105 . . . . 0.0 110.979 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.463 ' CD1' ' O ' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -49.0 -44.52 41.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.333 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 7.0 mtm -60.97 -12.14 10.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 110.983 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.615 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -102.14 -38.57 7.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 0.0 109.255 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.343 179.975 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.559 -0.534 . . . . 0.0 109.559 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.548 ' O ' HG22 ' A' ' 14' ' ' VAL . 40.6 mm -68.39 -60.47 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.446 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -57.65 -17.76 8.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -68.16 -56.46 8.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.351 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.458 ' O ' ' N ' ' A' ' 16' ' ' SER . 97.2 t -56.74 -68.38 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.15 . . . . 0.0 109.339 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.548 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.14 -65.9 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.083 . . . . 0.0 109.304 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -51.61 -43.43 32.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 109.231 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.458 ' N ' ' O ' ' A' ' 13' ' ' VAL . 30.7 t -63.59 -21.7 66.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 109.977 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.494 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -98.47 -21.86 16.33 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.457 1.098 . . . . 0.0 110.986 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.9 m-85 -86.37 -52.73 5.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 110.988 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -46.99 -39.24 12.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 16.0 ttm -56.03 -16.7 5.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.09 . . . . 0.0 110.985 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.418 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -112.08 -26.16 8.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mm . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.268 179.983 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.61 -0.515 . . . . 0.0 109.61 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.583 ' O ' HG22 ' A' ' 14' ' ' VAL . 85.8 mt -69.93 -60.49 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.477 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -55.92 -19.31 6.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -69.17 -51.89 33.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.346 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.452 ' O ' ' N ' ' A' ' 17' ' ' TYR . 61.9 t -61.09 -67.67 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.583 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.73 -64.94 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -52.76 -42.46 42.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.236 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' VAL . 29.5 t -64.86 -20.42 66.41 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 109.999 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.491 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.44 -22.24 15.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.997 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.6 m-85 -84.26 -52.91 5.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.144 . . . . 0.0 110.999 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -45.29 -46.59 12.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 19.8 ttt -47.41 -23.24 0.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 111.039 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.53 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -100.14 -38.37 8.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.326 179.998 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 21.8 m-70 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.642 -0.503 . . . . 0.0 109.642 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.556 ' O ' HG22 ' A' ' 14' ' ' VAL . 47.6 mm -62.3 -60.65 2.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 109.293 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.455 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -58.28 -16.97 8.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -69.08 -54.72 13.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.291 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.462 ' O ' ' C ' ' A' ' 14' ' ' VAL . 95.5 t -58.74 -68.45 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.334 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.556 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -35.5 -63.87 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 0.0 109.277 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 9.8 mt -47.53 -48.13 10.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.27 -179.941 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -58.91 -27.86 65.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.042 179.904 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.518 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.1 t80 -92.35 -19.92 21.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 111.009 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' VAL . 12.1 m-85 -90.18 -44.75 9.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.547 1.154 . . . . 0.0 111.067 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -50.97 -39.09 54.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.437 1.086 . . . . 0.0 109.301 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.4 ptt? -71.28 -2.56 16.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 111.01 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.4 mt -112.39 -30.86 7.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mm . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.593 1.183 . . . . 0.0 109.339 179.954 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 3.2 t60 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.578 -0.527 . . . . 0.0 109.578 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.57 ' O ' HG22 ' A' ' 14' ' ' VAL . 95.8 mt -67.41 -56.82 11.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.465 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -59.2 -17.28 11.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -68.81 -53.78 19.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 110.301 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 17' ' ' TYR . 84.1 t -59.3 -68.12 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.453 1.096 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.57 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.41 -64.93 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -52.41 -43.36 40.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.5 t -64.33 -20.03 65.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.122 . . . . 0.0 110.077 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.487 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.0 -21.61 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 111.01 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' VAL . 18.9 m-85 -85.0 -52.5 5.93 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 0.0 110.959 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -45.9 -46.24 15.81 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.6 mtp -48.4 -22.61 0.74 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 111.033 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -99.67 -39.86 8.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 179.927 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 71.1 t60 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.554 -0.535 . . . . 0.0 109.554 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.551 ' O ' HG22 ' A' ' 14' ' ' VAL . 78.8 mt -64.37 -59.28 4.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.528 1.142 . . . . 0.0 109.253 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.431 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -57.82 -17.6 8.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 109.268 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -68.16 -57.04 6.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 0.0 110.332 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 96.7 t -56.15 -68.37 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.222 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.551 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.2 -65.99 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 -179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.1 mt -51.68 -43.45 33.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.239 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 30.4 t -63.46 -21.52 66.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.959 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.492 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.06 -21.62 16.11 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.513 1.133 . . . . 0.0 111.023 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' VAL . 12.8 m-85 -87.34 -52.38 5.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 111.057 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -43.0 -47.37 5.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.8 ttt -48.09 -35.29 11.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.551 1.157 . . . . 0.0 111.063 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.2 OUTLIER -88.83 -29.92 19.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.246 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mm . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.357 -179.978 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 6.4 t-80 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.627 -0.508 . . . . 0.0 109.627 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.582 ' O ' HG22 ' A' ' 14' ' ' VAL . 62.1 mt -68.23 -59.88 3.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.468 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -54.87 -19.81 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.52 -53.73 21.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.285 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 17' ' ' TYR . 92.0 t -59.42 -67.98 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.582 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.61 -65.53 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.6 mt -52.02 -42.84 35.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.346 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 4.5 m -63.71 -22.74 67.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.498 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.4 t80 -97.08 -22.31 16.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 111.015 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.453 ' O ' ' N ' ' A' ' 21' ' ' LEU . 21.9 m-85 -87.0 -53.8 4.68 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.448 1.092 . . . . 0.0 111.001 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 18' ' ' PHE . 0.0 OUTLIER -40.5 -48.2 2.77 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.48 1.112 . . . . 0.0 109.266 -179.918 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.1 mtt -44.83 -39.94 5.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' PHE . 10.3 mt -80.27 -39.23 29.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.374 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.9 mt . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 -180.0 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.567 -0.531 . . . . 0.0 109.567 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.579 ' O ' HG22 ' A' ' 14' ' ' VAL . 24.8 mm -63.16 -60.98 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 0.0 109.347 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.467 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -55.85 -19.32 6.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -68.72 -53.39 22.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 110.317 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' TYR . 98.5 t -59.65 -67.74 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.579 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.65 -65.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.584 1.177 . . . . 0.0 109.325 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -52.61 -42.43 40.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.3 m -64.73 -20.19 66.2 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 110.036 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.487 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.11 -22.02 15.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.444 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.6 m-85 -84.33 -52.08 6.48 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 110.939 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -46.37 -47.15 18.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 17.1 ttp -48.42 -22.73 0.76 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 110.948 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.655 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -98.52 -40.64 8.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.1 mt . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 179.996 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 73.8 t60 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.629 -0.508 . . . . 0.0 109.629 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.604 ' O ' HG22 ' A' ' 14' ' ' VAL . 28.0 mm -60.21 -62.19 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.507 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.6 mp -54.2 -19.63 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.256 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.03 -47.9 60.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.522 HG13 ' CE1' ' A' ' 17' ' ' TYR . 80.0 t -66.89 -68.58 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.604 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -35.01 -58.99 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.289 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 5.1 mt -43.35 -52.45 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.468 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -55.95 -34.58 65.81 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.498 1.124 . . . . 0.0 109.994 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.522 ' CE1' HG13 ' A' ' 13' ' ' VAL . 4.6 m-85 -84.07 -19.15 34.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 110.932 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.496 ' CE2' ' HB ' ' A' ' 14' ' ' VAL . 5.4 m-85 -85.07 -51.08 6.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 110.909 -179.899 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.467 ' O ' HD13 ' A' ' 19' ' ' LEU . 0.8 OUTLIER -46.7 -46.67 20.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 16.4 ttm -54.1 -17.69 2.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.77 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -102.39 -32.16 10.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.8 mt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 179.953 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 9' ' ' HIS . . . . . 0.494 ' O ' ' CB ' ' A' ' 12' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.538 -0.541 . . . . 0.0 109.538 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.579 ' O ' HG22 ' A' ' 14' ' ' VAL . 37.7 mm -50.23 -63.83 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.464 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.6 mp -53.93 -20.77 4.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 109.241 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLN . . . . . 0.494 ' CB ' ' O ' ' A' ' 9' ' ' HIS . 0.6 OUTLIER -67.73 -54.57 18.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 110.396 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.454 ' O ' ' N ' ' A' ' 16' ' ' SER . 90.2 t -58.65 -67.86 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.413 1.07 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.579 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.7 -65.5 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.404 1.065 . . . . 0.0 109.271 179.947 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.0 mt -52.33 -42.28 37.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.085 . . . . 0.0 109.302 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 41.6 t -64.89 -20.4 66.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.974 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.491 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.49 -22.52 15.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 111.058 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.433 ' N ' ' O ' ' A' ' 14' ' ' VAL . 11.5 m-85 -83.85 -52.21 6.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.612 HD13 ' C ' ' A' ' 19' ' ' LEU . 0.9 OUTLIER -46.08 -47.08 17.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.342 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.44 ' N ' HD13 ' A' ' 19' ' ' LEU . 4.9 ttp -49.35 -21.81 0.96 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 111.046 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.526 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -99.14 -38.57 8.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.976 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.663 -0.495 . . . . 0.0 109.663 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.55 ' O ' HG22 ' A' ' 14' ' ' VAL . 8.9 mm -68.26 -57.0 10.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.384 1.053 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.437 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -59.03 -16.82 10.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.496 1.122 . . . . 0.0 109.38 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -68.18 -56.95 6.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.458 ' O ' ' C ' ' A' ' 14' ' ' VAL . 73.8 t -56.31 -68.47 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.554 HG12 ' CE2' ' A' ' 18' ' ' PHE . 0.1 OUTLIER -36.05 -66.14 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.267 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.4 HG13 ' O ' ' A' ' 11' ' ' ILE . 7.4 mt -51.62 -43.53 32.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.567 1.167 . . . . 0.0 109.315 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 2.1 m -63.12 -21.82 66.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.518 1.136 . . . . 0.0 109.979 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.487 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.4 t80 -98.95 -21.38 16.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' PHE . . . . . 0.554 ' CE2' HG12 ' A' ' 14' ' ' VAL . 19.4 m-85 -88.81 -52.31 5.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 111.06 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.498 HD22 ' HB ' ' A' ' 22' ' ' ILE . 1.5 tm? -47.78 -34.59 8.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.4 mtt -60.18 -13.23 11.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 111.033 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.443 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -113.26 -32.8 6.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ILE . . . . . 0.498 ' HB ' HD22 ' A' ' 19' ' ' LEU . 1.3 mt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.467 ' HB3' ' CE1' ' A' ' 2' ' ' HIS . 1.4 ttmt . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' HIS . . . . . 0.467 ' CE1' ' HB3' ' A' ' 1' ' ' LYS . 0.0 OUTLIER 45.47 93.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.093 . . . . 0.0 109.628 -179.927 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.496 HD23 ' N ' ' A' ' 3' ' ' LEU . 2.8 mt -82.29 -18.4 42.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.487 ' O ' ' N ' ' A' ' 6' ' ' THR . 1.0 OUTLIER -73.79 -29.44 62.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.682 ' HA ' HD12 ' A' ' 8' ' ' LEU . 1.4 tt0 -36.89 -30.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 110.269 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.487 ' N ' ' O ' ' A' ' 4' ' ' LEU . 4.9 t -96.96 -51.24 4.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.404 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.682 HG12 HD13 ' A' ' 11' ' ' ILE . 22.9 t -45.41 -40.08 2.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.368 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.682 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.7 mt -51.19 -49.13 61.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.6 t60 -64.14 -36.93 85.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.575 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.572 ' O ' HG22 ' A' ' 14' ' ' VAL . 96.3 mt -62.5 -59.36 4.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.682 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -56.13 -18.91 6.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.568 1.167 . . . . 0.0 109.23 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -68.35 -54.88 14.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.451 ' O ' ' C ' ' A' ' 14' ' ' VAL . 83.7 t -58.39 -68.03 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.572 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.42 -65.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.0 mt -52.34 -43.04 39.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.55 1.156 . . . . 0.0 109.35 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.0 m -64.32 -19.84 65.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.033 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.484 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.65 -21.68 15.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.564 1.165 . . . . 0.0 111.025 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.2 m-85 -85.6 -51.53 6.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 111.015 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.609 ' C ' HD13 ' A' ' 19' ' ' LEU . 0.5 OUTLIER -46.22 -46.75 17.81 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.508 ' N ' HD13 ' A' ' 19' ' ' LEU . 23.0 ttt -49.45 -21.98 1.07 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.516 1.135 . . . . 0.0 110.975 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.734 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -98.96 -38.95 8.79 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.524 1.14 . . . . 0.0 109.375 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 25' ' ' THR . 1.0 OUTLIER -65.87 -57.29 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.476 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.6 OUTLIER -40.3 -44.55 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.992 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.401 ' O ' ' CG ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -58.18 -40.96 82.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.477 1.111 . . . . 0.0 111.041 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.633 HG23 ' O ' ' A' ' 21' ' ' LEU . 21.4 p -78.66 -50.86 10.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.117 . . . . 0.0 110.423 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -78.28 8.04 5.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.431 1.082 . . . . 0.0 111.005 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.476 ' N ' ' O ' ' A' ' 23' ' ' PHE . 24.7 p-10 -56.66 -47.69 79.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.906 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.445 ' N ' ' OD1' ' A' ' 27' ' ' ASN . 3.4 mtmt 39.76 78.66 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.229 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.45 ' O ' HD12 ' A' ' 3' ' ' LEU . 3.3 tttm . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.392 -0.595 . . . . 0.0 109.392 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -95.42 92.99 6.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.621 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.684 ' HB2' HD22 ' A' ' 4' ' ' LEU . 1.1 mp -99.26 -39.91 8.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.334 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.684 HD22 ' HB2' ' A' ' 3' ' ' LEU . 1.9 mm? -121.17 -50.23 2.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.37 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.424 ' C ' ' O ' ' A' ' 4' ' ' LEU . 13.7 mp0 -37.38 -31.83 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 110.285 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.514 HG23 ' N ' ' A' ' 7' ' ' VAL . 13.8 t -79.97 -54.12 6.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.159 . . . . 0.0 110.402 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.514 ' N ' HG23 ' A' ' 6' ' ' THR . 16.3 t -47.76 -34.48 4.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.97 -40.39 94.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.423 ' N ' ' O ' ' A' ' 6' ' ' THR . 3.9 t60 -79.08 -35.82 41.78 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.485 1.115 . . . . 0.0 109.567 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.549 ' O ' HG22 ' A' ' 14' ' ' VAL . 47.2 mm -65.1 -59.46 4.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.459 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -57.52 -17.86 7.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.16 -56.73 7.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 110.336 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.454 ' O ' ' N ' ' A' ' 16' ' ' SER . 88.7 t -56.45 -68.27 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.549 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.38 -66.45 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.239 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -51.95 -42.33 33.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 47.1 t -64.01 -21.29 66.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.413 1.07 . . . . 0.0 109.944 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.495 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.6 t80 -99.29 -22.03 15.78 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 14' ' ' VAL . 11.9 m-85 -87.16 -51.78 5.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 111.061 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.731 HD11 ' CE2' ' A' ' 23' ' ' PHE . 0.0 OUTLIER -49.7 -34.11 17.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 0.0 109.251 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.499 ' O ' ' CG ' ' A' ' 24' ' ' MET . 8.6 mtp -65.34 -8.53 18.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.549 1.155 . . . . 0.0 111.019 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.657 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -113.97 -34.7 5.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.2 mt -64.94 -54.6 27.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.731 ' CE2' HD11 ' A' ' 19' ' ' LEU . 8.0 m-30 -82.8 14.06 3.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 111.015 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.499 ' CG ' ' O ' ' A' ' 20' ' ' MET . 8.7 mtt -124.5 -68.22 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.379 1.049 . . . . 0.0 110.989 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.45 ' N ' ' O ' ' A' ' 21' ' ' LEU . 3.6 m -50.35 -52.03 40.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.359 -179.919 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -82.94 9.38 10.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 111.024 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -111.42 -33.66 6.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.577 1.173 . . . . 0.0 109.284 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.42 -57.75 4.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.087 . . . . 0.0 109.262 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 109.359 179.943 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -98.46 89.46 4.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.543 1.152 . . . . 0.0 109.601 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.405 ' O ' ' OG1' ' A' ' 6' ' ' THR . 1.5 mt -70.68 -27.19 63.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.578 1.174 . . . . 0.0 109.339 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.435 HD13 ' HA ' ' A' ' 4' ' ' LEU . 2.7 mm? -61.02 -29.65 69.84 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.392 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.562 ' HA ' HD12 ' A' ' 8' ' ' LEU . 4.2 mt-30 -63.66 -14.09 48.71 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.438 1.086 . . . . 0.0 110.243 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.467 ' O ' ' N ' ' A' ' 9' ' ' HIS . 0.3 OUTLIER -90.53 -54.36 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.448 1.092 . . . . 0.0 110.391 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.72 ' CG1' HD13 ' A' ' 11' ' ' ILE . 26.4 t -40.89 -29.14 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 0.0 109.262 -179.925 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.562 HD12 ' HA ' ' A' ' 5' ' ' GLN . 14.7 mt -57.31 -49.97 74.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.467 ' N ' ' O ' ' A' ' 6' ' ' THR . 4.1 m-70 -68.79 -44.9 72.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.606 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.552 ' O ' HG22 ' A' ' 14' ' ' VAL . 42.0 mt -54.52 -63.89 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.562 1.164 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.72 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.6 mp -54.28 -20.17 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.427 ' CB ' ' O ' ' A' ' 9' ' ' HIS . 0.3 OUTLIER -66.8 -58.93 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 110.263 -179.96 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 85.0 t -54.33 -68.54 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.589 HG12 ' CE2' ' A' ' 18' ' ' PHE . 0.0 OUTLIER -36.28 -67.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.585 1.178 . . . . 0.0 109.299 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.7 mt -51.05 -43.01 25.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 38.1 t -63.38 -21.65 66.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.971 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.5 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.87 -20.3 16.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 111.072 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.589 ' CE2' HG12 ' A' ' 14' ' ' VAL . 18.6 m-85 -91.95 -49.66 6.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 111.009 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -50.67 -31.75 17.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.453 ' CG ' ' O ' ' A' ' 17' ' ' TYR . 0.3 OUTLIER -68.49 -6.35 24.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.455 ' O ' ' N ' ' A' ' 25' ' ' THR . 25.3 mt -114.53 -36.65 4.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.354 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.4 mt -60.79 -53.17 52.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.507 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -85.18 17.53 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 111.005 179.929 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 1.2 mtt -132.83 -76.78 0.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 111.019 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.455 ' N ' ' O ' ' A' ' 21' ' ' LEU . 71.0 m -50.87 -55.26 17.89 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.525 1.14 . . . . 0.0 110.372 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -78.36 3.98 14.19 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 111.064 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 4.0 m120 -122.82 12.73 9.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.271 -179.923 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.1 tttt -103.73 -57.93 1.96 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.444 1.09 . . . . 0.0 109.254 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 22.1 tttt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.609 1.193 . . . . 0.0 109.234 -179.928 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.9 mttm . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -120.03 96.65 5.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 0.0 109.586 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.2 mt -74.55 -43.55 55.19 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.468 1.105 . . . . 0.0 109.361 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.481 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.6 mm? -48.66 -32.17 7.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.384 179.895 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.679 ' HA ' HD12 ' A' ' 8' ' ' LEU . 0.7 OUTLIER -36.83 -31.11 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 110.262 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.486 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 4.9 t -97.15 -51.19 4.3 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.581 1.176 . . . . 0.0 110.334 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.689 HG12 HD13 ' A' ' 11' ' ' ILE . 21.2 t -45.35 -40.01 2.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.679 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.7 mt -51.44 -48.99 62.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -66.82 -32.28 73.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.573 1.171 . . . . 0.0 109.641 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.564 ' O ' HG22 ' A' ' 14' ' ' VAL . 35.4 mm -65.81 -60.19 2.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.573 1.171 . . . . 0.0 109.221 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.689 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -56.33 -18.58 6.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.23 -55.8 10.95 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.45 ' O ' ' N ' ' A' ' 16' ' ' SER . 93.2 t -57.46 -68.35 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.092 . . . . 0.0 109.312 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.564 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.2 -65.53 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 109.311 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.4 mt -51.82 -43.84 35.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.6 m -63.27 -21.33 66.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.968 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.493 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.4 t80 -99.13 -21.55 16.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 111.013 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 15.1 m-85 -87.75 -52.11 5.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 0.0 110.988 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.965 HD21 ' CE1' ' A' ' 23' ' ' PHE . 0.4 OUTLIER -48.26 -36.19 13.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.306 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.2 ttt -60.68 -12.39 10.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 110.954 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.776 ' O ' HG23 ' A' ' 25' ' ' THR . 9.3 mt -112.38 -31.94 6.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 109.274 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.488 ' HB ' HD23 ' A' ' 19' ' ' LEU . 1.8 mt -64.86 -57.45 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.965 ' CE1' HD21 ' A' ' 19' ' ' LEU . 6.1 m-30 -73.24 -1.19 16.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.446 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -104.52 -23.04 13.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.924 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.776 HG23 ' O ' ' A' ' 21' ' ' LEU . 17.7 p -91.99 -42.28 10.08 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 0.0 110.364 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.1 m-30 -82.07 8.34 11.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.493 1.12 . . . . 0.0 111.031 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.447 ' CG ' ' N ' ' A' ' 28' ' ' LYS . 5.6 p30 -56.77 -43.47 80.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 109.335 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.447 ' N ' ' CG ' ' A' ' 27' ' ' ASN . 0.1 OUTLIER -90.81 -58.39 2.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 179.944 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 10.0 mttt . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.482 1.114 . . . . 0.0 109.303 179.936 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.405 ' CD ' ' O ' ' A' ' 1' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -93.99 22.11 6.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.439 1.087 . . . . 0.0 109.578 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.415 HD23 ' H ' ' A' ' 3' ' ' LEU . 0.3 OUTLIER -40.47 -38.04 0.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.499 ' H ' HD22 ' A' ' 4' ' ' LEU . 3.7 mm? -40.35 -32.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 109.261 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.934 ' HA ' HD23 ' A' ' 8' ' ' LEU . 21.3 tt0 -37.87 -30.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.333 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.488 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.5 t -85.3 -53.51 5.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 110.344 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.572 ' CG1' HD13 ' A' ' 11' ' ' ILE . 6.8 t -57.3 -37.87 59.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.569 1.168 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.934 HD23 ' HA ' ' A' ' 5' ' ' GLN . 0.2 OUTLIER -62.82 -30.72 71.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.958 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -88.09 -37.37 16.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.598 1.186 . . . . 0.0 109.642 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.567 ' O ' HG22 ' A' ' 14' ' ' VAL . 21.1 mm -65.88 -58.09 8.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.493 1.121 . . . . 0.0 109.299 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.572 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -57.53 -18.76 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 109.319 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -68.25 -53.84 21.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.351 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.459 ' O ' ' N ' ' A' ' 17' ' ' TYR . 77.4 t -59.05 -68.06 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.567 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.71 -65.52 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.0 mt -52.82 -41.98 41.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.56 1.163 . . . . 0.0 109.39 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.9 m -65.23 -18.58 65.42 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.035 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.482 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.6 t80 -102.17 -22.17 14.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.444 ' N ' ' O ' ' A' ' 14' ' ' VAL . 13.4 m-85 -84.98 -50.11 7.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 110.971 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -48.36 -46.14 36.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -55.92 -17.17 5.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 111.031 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.781 ' O ' HG23 ' A' ' 25' ' ' THR . 70.1 mt -97.79 -42.77 7.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 109.251 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.566 HG22 ' CD2' ' A' ' 26' ' ' TYR . 1.2 mt -58.83 -56.42 16.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -42.69 -49.21 5.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.417 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -62.1 -62.61 1.66 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 110.997 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.781 HG23 ' O ' ' A' ' 21' ' ' LEU . 71.8 p -48.73 -47.8 41.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.454 1.096 . . . . 0.0 110.431 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.566 ' CD2' HG22 ' A' ' 22' ' ' ILE . 7.0 m-30 -75.47 2.31 11.86 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.473 1.108 . . . . 0.0 110.954 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 3.1 m-20 -111.91 -67.56 0.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.229 -179.922 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 24' ' ' MET . 1.2 tttt 43.47 81.87 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.561 1.163 . . . . 0.0 109.276 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.0 mmtt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' HIS . . . . . 0.409 ' O ' ' C ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER 68.21 21.95 8.36 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.438 1.087 . . . . 0.0 109.569 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.63 HD13 ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -39.49 -75.23 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -43.94 -52.77 6.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.415 ' O ' HD23 ' A' ' 8' ' ' LEU . 1.1 mp0 -43.54 -30.72 0.61 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 110.244 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 9' ' ' HIS . 0.2 OUTLIER -78.37 -60.67 2.28 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 110.356 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.731 ' CG1' HD13 ' A' ' 11' ' ' ILE . 31.8 t -43.67 -27.46 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 109.326 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.569 ' C ' HD12 ' A' ' 8' ' ' LEU . 0.2 OUTLIER -61.93 -47.41 85.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.324 179.925 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.453 ' N ' ' O ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -73.46 -37.73 65.69 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.474 1.109 . . . . 0.0 109.633 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.577 ' O ' HG22 ' A' ' 14' ' ' VAL . 25.2 mm -61.73 -63.94 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.731 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.6 mp -55.07 -19.69 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.323 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.06 -54.78 15.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.304 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 17' ' ' TYR . 84.8 t -58.61 -68.14 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.577 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.36 -65.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.415 1.072 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.402 HG13 ' O ' ' A' ' 11' ' ' ILE . 9.3 mt -51.65 -43.33 32.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.077 . . . . 0.0 109.373 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 13' ' ' VAL . 48.5 t -63.43 -22.97 67.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 110.019 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.494 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.4 t80 -96.84 -21.85 17.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 110.977 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.437 ' N ' ' O ' ' A' ' 14' ' ' VAL . 4.0 m-85 -86.72 -54.46 4.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.682 HD23 ' HB ' ' A' ' 22' ' ' ILE . 0.9 OUTLIER -46.28 -35.9 5.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 37.2 ttp -55.74 -17.07 5.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 111.01 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.576 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -112.3 -31.42 6.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.682 ' HB ' HD23 ' A' ' 19' ' ' LEU . 1.8 mt -69.9 -51.68 37.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.657 ' HB2' HD22 ' A' ' 19' ' ' LEU . 1.1 t80 -82.95 15.08 2.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.551 1.157 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.441 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.9 OUTLIER -128.87 -61.56 1.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.993 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.413 ' CB ' ' O ' ' A' ' 21' ' ' LEU . 23.1 m -51.49 -35.45 40.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.367 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -82.75 8.85 11.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 111.026 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.441 ' CB ' ' O ' ' A' ' 24' ' ' MET . 23.7 p-10 -56.56 -39.71 73.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.6 tttt 43.99 80.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 109.264 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.358 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.48 ' CG ' ' O ' ' A' ' 1' ' ' LYS . 3.0 pttm . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 1.2 m-70 -101.73 22.01 13.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.516 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.404 ' C ' ' N ' ' A' ' 5' ' ' GLN . 3.0 mt -40.47 -37.8 0.75 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.459 ' O ' ' N ' ' A' ' 6' ' ' THR . 4.0 mm? -40.28 -32.38 0.18 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 0.0 109.349 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.924 ' HA ' HD23 ' A' ' 8' ' ' LEU . 9.1 tt0 -38.0 -30.3 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.485 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.7 t -85.23 -53.76 5.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.403 1.065 . . . . 0.0 110.397 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.618 ' CG1' HD13 ' A' ' 11' ' ' ILE . 6.2 t -57.22 -38.2 60.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 0.0 109.332 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.924 HD23 ' HA ' ' A' ' 5' ' ' GLN . 0.1 OUTLIER -62.63 -29.17 70.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.291 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -89.82 -36.94 14.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.615 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.558 ' O ' HG22 ' A' ' 14' ' ' VAL . 47.6 mt -66.94 -57.24 10.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.618 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -59.36 -16.88 11.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -68.59 -55.46 11.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 110.264 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 91.4 t -57.76 -68.25 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.558 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.26 -65.51 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -52.09 -43.46 37.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' VAL . 8.7 m -63.78 -20.44 65.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.979 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.486 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.2 -21.5 15.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.409 1.068 . . . . 0.0 111.043 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.454 ' CE2' HG12 ' A' ' 14' ' ' VAL . 17.1 m-85 -86.97 -51.25 6.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 111.055 179.911 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.512 HD12 ' HB ' ' A' ' 22' ' ' ILE . 3.5 tp -47.67 -41.05 21.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.287 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 3.2 ttt -55.71 -17.1 5.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.457 1.098 . . . . 0.0 110.981 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.93 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -109.65 -28.23 8.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.133 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.643 HG23 ' CE2' ' A' ' 26' ' ' TYR . 1.4 mm -63.64 -79.74 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -46.41 -56.46 5.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 110.976 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -76.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 110.942 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.601 HG22 ' CD1' ' A' ' 26' ' ' TYR . 0.5 OUTLIER -51.82 -28.55 16.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.42 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.643 ' CE2' HG23 ' A' ' 22' ' ' ILE . 8.0 m-30 -83.0 9.66 9.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 111.035 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.401 ' O ' ' C ' ' A' ' 28' ' ' LYS . 0.9 OUTLIER -56.24 -51.88 66.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.336 179.94 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' ASN . 2.8 mttt 40.23 78.38 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.439 1.087 . . . . 0.0 109.299 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.238 -0.653 . . . . 0.0 109.238 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 55.53 21.94 4.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.569 1.168 . . . . 0.0 109.588 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.404 HD23 ' H ' ' A' ' 3' ' ' LEU . 0.3 OUTLIER -41.05 -33.58 0.34 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.242 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.483 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.9 mm? -43.62 -34.2 1.38 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.619 1.199 . . . . 0.0 109.283 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.793 ' HA ' HD12 ' A' ' 8' ' ' LEU . 33.8 tp60 -36.64 -31.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 110.29 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.488 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 5.6 t -93.85 -51.13 5.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.41 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.688 HG12 HD13 ' A' ' 11' ' ' ILE . 14.6 t -49.27 -40.65 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.323 179.913 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.793 HD12 ' HA ' ' A' ' 5' ' ' GLN . 3.4 mt -50.97 -49.01 61.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 7.3 t-80 -68.47 -36.5 79.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.575 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.566 ' O ' HG22 ' A' ' 14' ' ' VAL . 22.9 mm -61.99 -61.05 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.688 HD13 HG12 ' A' ' 7' ' ' VAL . 1.6 mp -56.77 -18.42 7.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.371 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -68.16 -55.58 11.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' C ' ' A' ' 14' ' ' VAL . 96.0 t -57.76 -68.28 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.566 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.28 -65.6 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.401 HG13 ' O ' ' A' ' 11' ' ' ILE . 7.5 mt -51.8 -43.66 34.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.453 1.096 . . . . 0.0 109.277 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 13' ' ' VAL . 41.1 t -63.99 -20.25 65.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.527 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.6 t80 -100.66 -19.35 16.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 110.983 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' VAL . 4.3 m-85 -88.3 -52.34 5.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 111.038 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.49 ' HA ' HD23 ' A' ' 19' ' ' LEU . 0.7 OUTLIER -45.24 -48.51 12.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.508 ' CG ' ' O ' ' A' ' 17' ' ' TYR . 0.6 OUTLIER -47.96 -22.54 0.6 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.991 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.444 ' HB3' ' HE2' ' A' ' 20' ' ' MET . 0.3 OUTLIER -101.59 -32.26 10.45 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.616 HG22 ' CD2' ' A' ' 26' ' ' TYR . 2.0 mt -75.67 -62.86 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.2 -179.915 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.608 ' CE1' ' ND2' ' A' ' 27' ' ' ASN . 1.4 t80 -40.54 -45.84 2.37 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 111.042 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.413 ' N ' ' SD ' ' A' ' 24' ' ' MET . 0.1 OUTLIER -54.36 -44.15 71.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 21.6 p -81.79 -40.57 22.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.087 . . . . 0.0 110.368 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.616 ' CD2' HG22 ' A' ' 22' ' ' ILE . 5.9 m-30 -80.02 6.63 10.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.515 1.134 . . . . 0.0 111.0 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.608 ' ND2' ' CE1' ' A' ' 23' ' ' PHE . 0.4 OUTLIER -54.5 -35.14 62.81 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.14 . . . . 0.0 109.285 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.89 -40.53 63.11 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 0.0 109.224 -179.91 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.459 ' CD ' ' O ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.6 mttt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -128.08 22.27 6.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 109.58 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.417 HD23 ' H ' ' A' ' 3' ' ' LEU . 0.3 OUTLIER -40.42 -37.14 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.278 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.624 ' H ' HD22 ' A' ' 4' ' ' LEU . 2.8 mm? -40.67 -32.57 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.248 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.677 ' HA ' HD23 ' A' ' 8' ' ' LEU . 31.0 tt0 -37.8 -30.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.568 1.167 . . . . 0.0 110.319 -179.937 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.515 HG23 ' N ' ' A' ' 7' ' ' VAL . 14.5 t -76.92 -54.2 6.88 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.437 1.086 . . . . 0.0 110.442 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.663 ' CG1' HD13 ' A' ' 11' ' ' ILE . 17.0 t -51.36 -34.07 14.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.115 . . . . 0.0 109.283 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.677 HD23 ' HA ' ' A' ' 5' ' ' GLN . 0.1 OUTLIER -64.05 -31.49 72.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -88.57 -34.92 17.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.578 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.581 ' O ' HG22 ' A' ' 14' ' ' VAL . 44.5 mt -67.4 -58.46 6.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.663 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -57.47 -19.16 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -68.44 -52.31 34.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.168 . . . . 0.0 110.38 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' TYR . 93.5 t -60.55 -67.83 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.571 1.169 . . . . 0.0 109.296 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.581 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.91 -64.91 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.271 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.8 mt -52.71 -42.51 41.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.597 1.186 . . . . 0.0 109.332 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.446 ' N ' ' O ' ' A' ' 13' ' ' VAL . 4.3 m -65.05 -19.55 66.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.969 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.482 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.5 -22.31 15.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 111.001 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.472 ' HA ' HD23 ' A' ' 21' ' ' LEU . 3.4 m-85 -83.69 -51.97 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.087 . . . . 0.0 110.984 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tp -46.97 -46.93 21.93 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.9 mtm -51.32 -20.56 1.74 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 111.03 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.472 HD23 ' HA ' ' A' ' 18' ' ' PHE . 0.3 OUTLIER -98.42 -40.98 8.02 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.428 ' O ' ' N ' ' A' ' 25' ' ' THR . 1.1 mt -67.17 -56.46 13.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.475 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.7 OUTLIER -40.75 -45.3 2.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.11 . . . . 0.0 111.053 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.71 -37.68 59.51 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.56 1.162 . . . . 0.0 110.986 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.428 ' N ' ' O ' ' A' ' 22' ' ' ILE . 20.8 p -82.44 -50.18 9.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 110.423 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 7.8 m-30 -71.87 0.43 9.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 110.987 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.475 ' N ' ' O ' ' A' ' 23' ' ' PHE . 0.2 OUTLIER -48.83 -62.9 1.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' ASN . 10.0 mmtp 39.7 76.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.269 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 45.5 mmtt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.366 -179.961 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 66.17 22.17 11.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.56 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.0 mt -40.59 -34.02 0.32 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.487 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.9 mm? -43.03 -34.68 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.258 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.8 ' HA ' HD12 ' A' ' 8' ' ' LEU . 12.1 tp60 -36.43 -31.48 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 110.274 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.49 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 5.7 t -92.64 -51.22 5.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.436 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.607 HG12 HD13 ' A' ' 11' ' ' ILE . 15.0 t -49.69 -39.89 14.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.8 HD12 ' HA ' ' A' ' 5' ' ' GLN . 3.4 mt -52.75 -48.43 66.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -66.61 -42.21 87.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.599 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.549 ' O ' HG22 ' A' ' 14' ' ' VAL . 60.3 mt -57.71 -60.51 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.577 1.173 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.607 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -56.88 -18.38 7.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.02 -56.36 9.24 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 16' ' ' SER . 82.5 t -56.84 -68.22 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.454 1.096 . . . . 0.0 109.254 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.549 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.34 -65.88 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 6.9 mt -52.4 -42.61 38.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.135 . . . . 0.0 109.289 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.2 m -64.46 -19.12 65.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.066 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.488 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.6 t80 -101.96 -21.88 14.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 110.983 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 13.8 m-85 -86.22 -49.03 8.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.105 . . . . 0.0 110.979 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.57 HD11 ' CZ ' ' A' ' 23' ' ' PHE . 0.1 OUTLIER -49.0 -44.52 41.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.333 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 7.0 mtm -60.97 -12.14 10.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 110.983 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.615 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -102.14 -38.57 7.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 0.0 109.255 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt -61.97 -56.01 20.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.343 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.57 ' CZ ' HD11 ' A' ' 19' ' ' LEU . 5.5 m-30 -67.21 -7.12 21.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 111.011 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.49 -33.33 10.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.555 1.16 . . . . 0.0 110.976 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.448 HG23 ' O ' ' A' ' 21' ' ' LEU . 14.7 p -85.9 -40.53 15.83 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.541 1.15 . . . . 0.0 110.331 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -81.57 8.19 10.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 111.0 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.403 ' CG ' ' O ' ' A' ' 23' ' ' PHE . 2.8 m120 -116.12 -53.67 2.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.4 ' CB ' ' O ' ' A' ' 27' ' ' ASN . 8.7 tttt 81.99 -51.4 0.23 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 109.295 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 59.33 22.04 10.37 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 109.577 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.0 mt -40.88 -32.3 0.22 Allowed 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.516 1.135 . . . . 0.0 109.25 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.484 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.7 mm? -44.45 -35.04 2.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.681 ' HA ' HD12 ' A' ' 8' ' ' LEU . 26.6 tp60 -36.5 -31.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 110.286 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.489 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 4.4 t -97.07 -51.07 4.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 110.381 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.691 HG12 HD13 ' A' ' 11' ' ' ILE . 18.9 t -45.61 -39.86 2.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.573 1.17 . . . . 0.0 109.301 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.681 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.7 mt -51.07 -49.22 61.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.344 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -68.48 -28.47 67.06 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.453 1.096 . . . . 0.0 109.559 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.548 ' O ' HG22 ' A' ' 14' ' ' VAL . 40.6 mm -68.39 -60.47 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.691 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -57.65 -17.76 8.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -68.16 -56.46 8.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.351 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.458 ' O ' ' N ' ' A' ' 16' ' ' SER . 97.2 t -56.74 -68.38 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.15 . . . . 0.0 109.339 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.548 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.14 -65.9 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.083 . . . . 0.0 109.304 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -51.61 -43.43 32.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 109.231 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.458 ' N ' ' O ' ' A' ' 13' ' ' VAL . 30.7 t -63.59 -21.7 66.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 109.977 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.494 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -98.47 -21.86 16.33 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.457 1.098 . . . . 0.0 110.986 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.9 m-85 -86.37 -52.73 5.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 110.988 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -46.99 -39.24 12.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.486 ' O ' ' CG ' ' A' ' 24' ' ' MET . 16.0 ttm -56.03 -16.7 5.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.09 . . . . 0.0 110.985 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.418 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -112.08 -26.16 8.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mm -65.98 -59.92 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.268 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.511 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -81.73 16.29 1.85 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 -179.957 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.486 ' CG ' ' O ' ' A' ' 20' ' ' MET . 9.8 mtt -125.97 -64.78 1.03 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 111.036 -179.938 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 60.4 m -51.86 -30.68 24.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.366 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -82.53 8.82 10.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -55.95 -38.19 70.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.247 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.7 mttt -54.33 -66.01 0.47 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 -179.902 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.155 . . . . 0.0 109.299 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' HIS . . . . . 0.501 ' O ' ' CB ' ' A' ' 5' ' ' GLN . 0.0 OUTLIER -127.07 89.72 3.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.577 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.667 HD13 ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -46.24 -46.66 17.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.294 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.489 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.8 mm? -47.92 -33.06 7.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.669 ' HA ' HD12 ' A' ' 8' ' ' LEU . 3.7 tm0? -36.57 -31.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.291 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 4' ' ' LEU . 4.7 t -97.11 -51.07 4.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 0.0 110.348 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.714 HG12 HD13 ' A' ' 11' ' ' ILE . 21.3 t -45.44 -39.29 2.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.417 1.073 . . . . 0.0 109.249 -179.918 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.669 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.6 mt -52.51 -48.68 65.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -69.29 -27.3 65.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.61 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.583 ' O ' HG22 ' A' ' 14' ' ' VAL . 85.8 mt -69.93 -60.49 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.714 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -55.92 -19.31 6.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -69.17 -51.89 33.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.346 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.452 ' O ' ' N ' ' A' ' 17' ' ' TYR . 61.9 t -61.09 -67.67 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.583 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.73 -64.94 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -52.76 -42.46 42.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.236 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' VAL . 29.5 t -64.86 -20.42 66.41 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 109.999 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.491 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -99.44 -22.24 15.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.997 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.6 m-85 -84.26 -52.91 5.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.144 . . . . 0.0 110.999 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.53 HD12 ' HB2' ' A' ' 23' ' ' PHE . 0.1 OUTLIER -45.29 -46.59 12.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 19.8 ttt -47.41 -23.24 0.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 111.039 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.53 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -100.14 -38.37 8.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt -63.58 -54.25 34.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.53 ' HB2' HD12 ' A' ' 19' ' ' LEU . 1.0 OUTLIER -67.82 -5.92 18.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 111.003 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -101.45 -56.81 2.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 110.98 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.434 HG23 ' O ' ' A' ' 21' ' ' LEU . 17.3 p -54.38 -41.38 69.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 110.408 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -81.94 8.07 11.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 110.967 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -114.65 -43.52 3.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.36 -44.99 96.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.5 ttpp . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 109.268 -179.977 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.6 tttm . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -129.9 21.91 5.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 109.585 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.1 mt -40.91 -33.86 0.35 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.353 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.481 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.8 mm? -43.67 -34.33 1.45 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.253 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.669 ' HA ' HD12 ' A' ' 8' ' ' LEU . 9.0 tt0 -36.93 -31.0 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.606 1.191 . . . . 0.0 110.376 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.485 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 5.1 t -97.21 -51.23 4.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 110.384 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.726 HG12 HD13 ' A' ' 11' ' ' ILE . 20.6 t -45.21 -39.92 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.669 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.6 mt -51.74 -48.82 63.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 21.8 m-70 -69.59 -36.77 76.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 109.642 179.906 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.556 ' O ' HG22 ' A' ' 14' ' ' VAL . 47.6 mm -62.3 -60.65 2.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 109.293 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.726 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -58.28 -16.97 8.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -69.08 -54.72 13.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.291 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.462 ' O ' ' C ' ' A' ' 14' ' ' VAL . 95.5 t -58.74 -68.45 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.334 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.556 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -35.5 -63.87 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 0.0 109.277 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 9.8 mt -47.53 -48.13 10.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.27 -179.941 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -58.91 -27.86 65.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.042 179.904 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.518 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.1 t80 -92.35 -19.92 21.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 111.009 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' VAL . 12.1 m-85 -90.18 -44.75 9.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.547 1.154 . . . . 0.0 111.067 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -50.97 -39.09 54.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.437 1.086 . . . . 0.0 109.301 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.4 ptt? -71.28 -2.56 16.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 111.01 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.501 ' O ' ' CB ' ' A' ' 25' ' ' THR . 70.4 mt -112.39 -30.86 7.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.548 ' O ' ' CG ' ' A' ' 26' ' ' TYR . 1.3 mm -57.2 -77.57 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.593 1.183 . . . . 0.0 109.339 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.4 m-85 -54.01 -48.06 70.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.599 1.187 . . . . 0.0 111.016 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.439 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -54.01 -69.58 0.12 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 1.146 . . . . 0.0 110.943 -179.937 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.501 ' CB ' ' O ' ' A' ' 21' ' ' LEU . 14.4 m -51.08 -33.89 27.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.095 . . . . 0.0 110.461 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.548 ' CG ' ' O ' ' A' ' 22' ' ' ILE . 7.7 m-30 -80.04 6.7 10.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 111.038 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.439 ' CB ' ' O ' ' A' ' 24' ' ' MET . 24.8 p-10 -61.78 -47.65 84.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' OD1' ' A' ' 27' ' ' ASN . 3.8 mtmt 40.15 77.96 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.514 ' CD ' ' C ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.44 1.088 . . . . 0.0 109.305 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 69.77 22.14 6.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 109.653 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.613 ' H ' HD22 ' A' ' 3' ' ' LEU . 0.1 OUTLIER -39.93 -37.7 0.6 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.465 ' O ' ' N ' ' A' ' 6' ' ' THR . 4.1 mm? -40.11 -32.54 0.18 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.921 ' HA ' HD23 ' A' ' 8' ' ' LEU . 2.0 tt0 -37.91 -30.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.256 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.482 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.8 t -84.88 -53.55 5.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 110.373 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.549 ' CG1' HD13 ' A' ' 11' ' ' ILE . 6.6 t -57.62 -37.88 61.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.214 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.921 HD23 ' HA ' ' A' ' 5' ' ' GLN . 0.2 OUTLIER -64.19 -26.4 68.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.937 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 3.2 t60 -91.9 -36.85 13.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.578 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.57 ' O ' HG22 ' A' ' 14' ' ' VAL . 95.8 mt -67.41 -56.82 11.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.549 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -59.2 -17.28 11.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -68.81 -53.78 19.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 110.301 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 17' ' ' TYR . 84.1 t -59.3 -68.12 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.453 1.096 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.57 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.41 -64.93 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -52.41 -43.36 40.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.5 t -64.33 -20.03 65.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.122 . . . . 0.0 110.077 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.487 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.0 -21.61 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 111.01 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' VAL . 18.9 m-85 -85.0 -52.5 5.93 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 0.0 110.959 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.487 HD12 ' HB2' ' A' ' 23' ' ' PHE . 0.0 OUTLIER -45.9 -46.24 15.81 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.333 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.6 mtp -48.4 -22.61 0.74 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 111.033 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 1.046 ' O ' HG23 ' A' ' 25' ' ' THR . 0.3 OUTLIER -99.67 -39.86 8.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt -61.67 -54.2 38.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 179.927 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.487 ' HB2' HD12 ' A' ' 19' ' ' LEU . 1.0 OUTLIER -67.11 -6.56 18.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.962 -179.942 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -97.92 -52.55 3.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.979 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' THR . . . . . 1.046 HG23 ' O ' ' A' ' 21' ' ' LEU . 66.2 p -49.19 -48.78 44.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.341 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -81.39 8.55 9.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 111.002 -179.905 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 4.0 m120 -125.11 33.93 5.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.416 1.072 . . . . 0.0 109.299 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.9 -33.67 37.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 10.9 mttm . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.974 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 45.71 93.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.477 1.11 . . . . 0.0 109.637 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.422 ' H ' HD12 ' A' ' 3' ' ' LEU . 2.7 mp -91.35 -54.79 3.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.344 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 6' ' ' THR . 1.3 mm? -104.59 -46.62 4.3 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.411 ' C ' ' O ' ' A' ' 4' ' ' LEU . 7.3 mt-30 -37.51 -31.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.331 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.515 HG23 ' N ' ' A' ' 7' ' ' VAL . 13.0 t -78.32 -54.21 6.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.558 1.162 . . . . 0.0 110.436 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.655 ' CG1' HD13 ' A' ' 11' ' ' ILE . 16.9 t -48.59 -35.13 6.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.555 1.159 . . . . 0.0 109.354 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.96 -35.14 77.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.584 1.177 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 6' ' ' THR . 71.1 t60 -84.11 -38.05 21.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.554 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.551 ' O ' HG22 ' A' ' 14' ' ' VAL . 78.8 mt -64.37 -59.28 4.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.528 1.142 . . . . 0.0 109.253 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.655 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -57.82 -17.6 8.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 109.268 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -68.16 -57.04 6.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 0.0 110.332 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 96.7 t -56.15 -68.37 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.222 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.551 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.2 -65.99 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 -179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.1 mt -51.68 -43.45 33.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.239 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 30.4 t -63.46 -21.52 66.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.959 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.492 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -99.06 -21.62 16.11 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.513 1.133 . . . . 0.0 111.023 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' VAL . 12.8 m-85 -87.34 -52.38 5.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 111.057 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -43.0 -47.37 5.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.8 ttt -48.09 -35.29 11.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.551 1.157 . . . . 0.0 111.063 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.66 ' O ' HG23 ' A' ' 25' ' ' THR . 0.2 OUTLIER -88.83 -29.92 19.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.246 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 23' ' ' PHE . 1.3 mm -65.38 -74.34 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.357 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.497 ' HE1' HD22 ' A' ' 27' ' ' ASN . 1.3 t80 -35.55 -48.63 0.52 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.459 1.1 . . . . 0.0 110.957 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.49 -62.61 1.75 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 111.005 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.66 HG23 ' O ' ' A' ' 21' ' ' LEU . 18.5 p -50.59 -40.25 52.05 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.441 1.088 . . . . 0.0 110.381 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.8 m-30 -77.35 3.61 12.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.132 . . . . 0.0 110.989 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.517 ' O ' ' CB ' ' A' ' 28' ' ' LYS . 2.6 m120 -119.88 -60.63 1.69 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.517 ' CB ' ' O ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER 90.07 -31.14 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.6 1.187 . . . . 0.0 109.375 -179.946 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.8 tttt . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 179.996 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' HIS . . . . . 0.516 ' O ' ' CB ' ' A' ' 5' ' ' GLN . 0.0 OUTLIER 75.76 22.47 1.51 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.616 -179.964 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.66 HD13 ' N ' ' A' ' 3' ' ' LEU . 0.1 OUTLIER -47.66 -76.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.485 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.2 mm? -39.47 -43.21 1.22 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.45 1.094 . . . . 0.0 109.372 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.683 ' HA ' HD12 ' A' ' 8' ' ' LEU . 7.1 tp60 -35.29 -33.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.335 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.485 ' N ' ' O ' ' A' ' 4' ' ' LEU . 1.9 t -97.15 -48.22 5.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.383 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.779 HG12 HD13 ' A' ' 11' ' ' ILE . 13.2 t -48.38 -39.46 9.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.573 1.171 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.683 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.6 mt -51.23 -49.36 61.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 6.4 t-80 -64.91 -31.11 72.18 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 0.0 109.627 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.582 ' O ' HG22 ' A' ' 14' ' ' VAL . 62.1 mt -68.23 -59.88 3.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.779 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -54.87 -19.81 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.52 -53.73 21.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.285 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 17' ' ' TYR . 92.0 t -59.42 -67.98 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.582 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.61 -65.53 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.6 mt -52.02 -42.84 35.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.346 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 4.5 m -63.71 -22.74 67.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.498 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.4 t80 -97.08 -22.31 16.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 111.015 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.453 ' O ' ' N ' ' A' ' 21' ' ' LEU . 21.9 m-85 -87.0 -53.8 4.68 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.448 1.092 . . . . 0.0 111.001 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 18' ' ' PHE . 0.0 OUTLIER -40.5 -48.2 2.77 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.48 1.112 . . . . 0.0 109.266 -179.918 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.1 mtt -44.83 -39.94 5.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.748 ' O ' HG23 ' A' ' 25' ' ' THR . 10.3 mt -80.27 -39.23 29.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.374 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.9 mt -59.39 -50.6 79.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.491 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -74.12 2.13 9.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 179.93 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -111.47 -29.15 7.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.459 1.099 . . . . 0.0 110.986 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.748 HG23 ' O ' ' A' ' 21' ' ' LEU . 21.4 p -76.27 -42.45 45.51 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 110.401 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 5.9 m-30 -82.68 8.87 10.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.995 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -111.4 -43.11 3.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 179.901 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.6 mttt -118.73 58.46 0.84 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.095 . . . . 0.0 109.253 -179.929 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' HIS . . . . . 0.516 ' O ' ' CB ' ' A' ' 5' ' ' GLN . 0.0 OUTLIER 75.06 23.14 1.68 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 109.635 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.659 HD13 ' N ' ' A' ' 3' ' ' LEU . 0.1 OUTLIER -47.55 -75.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.562 HD23 ' N ' ' A' ' 4' ' ' LEU . 3.9 mt -40.4 -42.96 1.69 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.683 ' HA ' HD12 ' A' ' 8' ' ' LEU . 0.0 OUTLIER -35.3 -32.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.321 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 4' ' ' LEU . 1.8 t -97.8 -47.87 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 0.0 110.436 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.751 HG12 HD13 ' A' ' 11' ' ' ILE . 11.5 t -49.13 -40.24 13.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.085 . . . . 0.0 109.287 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.683 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.8 mt -49.39 -50.07 41.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.442 1.088 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -63.18 -36.5 83.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.567 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.579 ' O ' HG22 ' A' ' 14' ' ' VAL . 24.8 mm -63.16 -60.98 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 0.0 109.347 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.751 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -55.85 -19.32 6.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -68.72 -53.39 22.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 110.317 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' TYR . 98.5 t -59.65 -67.74 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.579 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.65 -65.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.584 1.177 . . . . 0.0 109.325 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -52.61 -42.43 40.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.3 m -64.73 -20.19 66.2 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 110.036 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.487 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.11 -22.02 15.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.444 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.6 m-85 -84.33 -52.08 6.48 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 110.939 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.493 HD12 ' HB2' ' A' ' 23' ' ' PHE . 0.0 OUTLIER -46.37 -47.15 18.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.31 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 17.1 ttp -48.42 -22.73 0.76 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 110.948 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.655 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -98.52 -40.64 8.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.514 HG22 ' CD2' ' A' ' 26' ' ' TYR . 1.1 mt -66.55 -57.21 11.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.493 ' HB2' HD12 ' A' ' 19' ' ' LEU . 0.4 OUTLIER -42.29 -59.46 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 111.046 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.3 mmt -53.66 -60.59 3.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.589 1.181 . . . . 0.0 110.982 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.538 HG23 ' O ' ' A' ' 21' ' ' LEU . 18.6 p -50.3 -41.44 50.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 110.349 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.514 ' CD2' HG22 ' A' ' 22' ' ' ILE . 6.2 m-30 -81.05 7.05 11.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.584 1.178 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -115.46 -51.5 2.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.7 mtpm? -120.95 62.07 0.88 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.472 1.108 . . . . 0.0 109.251 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.455 1.097 . . . . 0.0 109.314 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.542 ' C ' ' CG ' ' A' ' 2' ' ' HIS . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 2' ' ' HIS . . . . . 0.542 ' CG ' ' C ' ' A' ' 1' ' ' LYS . 0.0 OUTLIER -166.68 89.78 0.38 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.157 . . . . 0.0 109.619 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.675 HD13 ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -46.58 -46.22 19.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 109.257 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.487 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.8 mm? -48.36 -32.3 7.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.344 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.672 ' HA ' HD12 ' A' ' 8' ' ' LEU . 1.3 tt0 -36.85 -31.01 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.437 1.086 . . . . 0.0 110.292 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.487 ' N ' ' O ' ' A' ' 4' ' ' LEU . 4.9 t -97.43 -51.08 4.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 110.415 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.752 HG12 HD13 ' A' ' 11' ' ' ILE . 21.0 t -45.6 -40.21 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.672 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.8 mt -50.76 -49.33 58.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.446 1.091 . . . . 0.0 109.273 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 73.8 t60 -68.07 -40.0 82.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.629 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.604 ' O ' HG22 ' A' ' 14' ' ' VAL . 28.0 mm -60.21 -62.19 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.752 HD13 HG12 ' A' ' 7' ' ' VAL . 1.6 mp -54.2 -19.63 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.256 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.03 -47.9 60.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.522 HG13 ' CE1' ' A' ' 17' ' ' TYR . 80.0 t -66.89 -68.58 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.604 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -35.01 -58.99 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.289 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 5.1 mt -43.35 -52.45 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.468 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -55.95 -34.58 65.81 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.498 1.124 . . . . 0.0 109.994 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.522 ' CE1' HG13 ' A' ' 13' ' ' VAL . 4.6 m-85 -84.07 -19.15 34.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 110.932 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.496 ' CE2' ' HB ' ' A' ' 14' ' ' VAL . 5.4 m-85 -85.07 -51.08 6.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 110.909 -179.899 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.729 HD21 ' CE1' ' A' ' 23' ' ' PHE . 0.8 OUTLIER -46.7 -46.67 20.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 16.4 ttm -54.1 -17.69 2.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.77 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -102.39 -32.16 10.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.8 mt -66.88 -65.62 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.729 ' CE1' HD21 ' A' ' 19' ' ' LEU . 3.1 m-85 -57.99 -15.65 9.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -79.95 -35.35 37.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 111.049 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.451 HG23 ' O ' ' A' ' 21' ' ' LEU . 16.7 p -82.06 -39.86 22.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.562 1.164 . . . . 0.0 110.402 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.5 m-30 -78.82 5.07 12.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.485 1.116 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.404 ' ND2' ' O ' ' A' ' 23' ' ' PHE . 0.2 OUTLIER -51.29 -45.14 62.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.342 -179.945 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.7 mmtt -139.82 -65.07 0.47 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.1 . . . . 0.0 109.3 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.283 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.513 ' HB3' ' CE1' ' A' ' 2' ' ' HIS . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 2' ' ' HIS . . . . . 0.513 ' CE1' ' HB3' ' A' ' 1' ' ' LYS . 0.0 OUTLIER 43.42 91.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.61 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.708 ' H ' HD22 ' A' ' 3' ' ' LEU . 0.3 OUTLIER -48.06 -35.46 11.26 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.565 1.166 . . . . 0.0 109.324 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.8 HD23 ' N ' ' A' ' 4' ' ' LEU . 0.9 OUTLIER -58.62 -34.71 71.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 109.262 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.492 ' HA ' ' CD1' ' A' ' 8' ' ' LEU . 0.9 OUTLIER -58.43 -17.49 21.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.289 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.458 ' C ' ' N ' ' A' ' 8' ' ' LEU . 0.2 OUTLIER -86.89 -55.11 3.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.462 179.955 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.723 HG12 HD13 ' A' ' 11' ' ' ILE . 33.6 t -40.36 -29.36 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.5 1.125 . . . . 0.0 109.396 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.492 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 18.5 mt -55.23 -50.73 68.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.494 ' O ' ' CB ' ' A' ' 12' ' ' GLN . 0.2 OUTLIER -65.9 -50.14 65.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.538 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.579 ' O ' HG22 ' A' ' 14' ' ' VAL . 37.7 mm -50.23 -63.83 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.723 HD13 HG12 ' A' ' 7' ' ' VAL . 1.6 mp -53.93 -20.77 4.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 109.241 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.494 ' CB ' ' O ' ' A' ' 9' ' ' HIS . 0.6 OUTLIER -67.73 -54.57 18.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 110.396 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.454 ' O ' ' N ' ' A' ' 16' ' ' SER . 90.2 t -58.65 -67.86 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.413 1.07 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.579 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.7 -65.5 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.404 1.065 . . . . 0.0 109.271 179.947 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.0 mt -52.33 -42.28 37.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.085 . . . . 0.0 109.302 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 41.6 t -64.89 -20.4 66.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.974 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.491 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -99.49 -22.52 15.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 111.058 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.433 ' N ' ' O ' ' A' ' 14' ' ' VAL . 11.5 m-85 -83.85 -52.21 6.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.612 ' C ' HD13 ' A' ' 19' ' ' LEU . 0.9 OUTLIER -46.08 -47.08 17.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.342 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.44 ' N ' HD13 ' A' ' 19' ' ' LEU . 4.9 ttp -49.35 -21.81 0.96 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 111.046 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.526 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -99.14 -38.57 8.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.403 ' O ' ' OG1' ' A' ' 25' ' ' THR . 1.2 mt -64.54 -56.05 18.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.459 ' HB2' ' CD2' ' A' ' 19' ' ' LEU . 0.9 OUTLIER -54.47 -49.19 70.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.548 1.155 . . . . 0.0 110.995 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.92 -40.7 61.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 110.957 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.403 ' OG1' ' O ' ' A' ' 22' ' ' ILE . 16.5 p -81.32 -40.55 23.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.401 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -81.72 8.58 9.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 111.001 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' PHE . 0.3 OUTLIER -56.54 -43.89 80.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.6 tttt 43.26 81.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.587 1.18 . . . . 0.0 109.306 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.318 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 7.6 mttp . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -91.88 21.95 4.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 109.588 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.1 mt -42.29 -34.99 0.87 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.584 HD23 ' N ' ' A' ' 4' ' ' LEU . 3.4 mt -43.85 -31.09 0.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' GLN . . . . . 0.959 ' HA ' HD23 ' A' ' 8' ' ' LEU . 28.8 tt0 -37.64 -30.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.487 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.1 t -84.27 -53.41 5.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 110.431 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.622 ' CG1' HD13 ' A' ' 11' ' ' ILE . 5.6 t -58.19 -39.02 71.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.959 HD23 ' HA ' ' A' ' 5' ' ' GLN . 0.1 OUTLIER -62.36 -27.62 69.19 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.458 1.099 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -91.25 -36.28 13.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.663 179.931 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.55 ' O ' HG22 ' A' ' 14' ' ' VAL . 8.9 mm -68.26 -57.0 10.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.384 1.053 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.622 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -59.03 -16.82 10.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.496 1.122 . . . . 0.0 109.38 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -68.18 -56.95 6.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.458 ' O ' ' C ' ' A' ' 14' ' ' VAL . 73.8 t -56.31 -68.47 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.554 HG12 ' CE2' ' A' ' 18' ' ' PHE . 0.1 OUTLIER -36.05 -66.14 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.267 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.4 HG13 ' O ' ' A' ' 11' ' ' ILE . 7.4 mt -51.62 -43.53 32.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.567 1.167 . . . . 0.0 109.315 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 2.1 m -63.12 -21.82 66.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.518 1.136 . . . . 0.0 109.979 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.487 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.4 t80 -98.95 -21.38 16.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' PHE . . . . . 0.554 ' CE2' HG12 ' A' ' 14' ' ' VAL . 19.4 m-85 -88.81 -52.31 5.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 111.06 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.498 HD22 ' HB ' ' A' ' 22' ' ' ILE . 1.5 tm? -47.78 -34.59 8.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.493 ' O ' ' CG ' ' A' ' 24' ' ' MET . 5.4 mtt -60.18 -13.23 11.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 111.033 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.443 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -113.26 -32.8 6.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.602 ' O ' ' CD1' ' A' ' 26' ' ' TYR . 1.3 mt -66.0 -53.85 33.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' PHE . . . . . 0.513 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -84.39 16.05 3.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 0.0 110.992 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 24' ' ' MET . . . . . 0.493 ' CG ' ' O ' ' A' ' 20' ' ' MET . 7.7 mtt -128.12 -66.56 0.85 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.148 . . . . 0.0 111.043 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' THR . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' LEU . 91.8 m -52.37 -24.92 8.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.351 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' TYR . . . . . 0.602 ' CD1' ' O ' ' A' ' 22' ' ' ILE . 5.1 m-85 -81.39 2.89 26.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 110.952 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 2.0 m-80 -50.55 -63.14 1.22 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.251 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.6 mmtm 40.11 77.98 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.6 t60 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.575 -0.528 . . . . 0.0 109.575 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.572 ' O ' HG22 ' A' ' 14' ' ' VAL . 96.3 mt -62.5 -59.36 4.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.453 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -56.13 -18.91 6.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.568 1.167 . . . . 0.0 109.23 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -68.35 -54.88 14.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.451 ' O ' ' C ' ' A' ' 14' ' ' VAL . 83.7 t -58.39 -68.03 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.572 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.42 -65.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.0 mt -52.34 -43.04 39.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.55 1.156 . . . . 0.0 109.35 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.0 m -64.32 -19.84 65.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.033 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.484 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.65 -21.68 15.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.564 1.165 . . . . 0.0 111.025 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.2 m-85 -85.6 -51.53 6.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 111.015 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.609 HD13 ' C ' ' A' ' 19' ' ' LEU . 0.5 OUTLIER -46.22 -46.75 17.81 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.508 ' N ' HD13 ' A' ' 19' ' ' LEU . 23.0 ttt -49.45 -21.98 1.07 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.516 1.135 . . . . 0.0 110.975 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.734 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -98.96 -38.95 8.79 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.524 1.14 . . . . 0.0 109.375 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 3.9 t60 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.567 -0.531 . . . . 0.0 109.567 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.549 ' O ' HG22 ' A' ' 14' ' ' VAL . 47.2 mm -65.1 -59.46 4.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.442 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -57.52 -17.86 7.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.16 -56.73 7.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 110.336 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.454 ' O ' ' N ' ' A' ' 16' ' ' SER . 88.7 t -56.45 -68.27 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.549 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.38 -66.45 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.239 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -51.95 -42.33 33.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 47.1 t -64.01 -21.29 66.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.413 1.07 . . . . 0.0 109.944 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.495 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.6 t80 -99.29 -22.03 15.78 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 14' ' ' VAL . 11.9 m-85 -87.16 -51.78 5.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 111.061 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -49.7 -34.11 17.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 0.0 109.251 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 8.6 mtp -65.34 -8.53 18.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.549 1.155 . . . . 0.0 111.019 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.657 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -113.97 -34.7 5.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 179.991 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . 0.427 ' O ' ' CB ' ' A' ' 12' ' ' GLN . 4.1 m-70 . . . . . 0 N--CA 1.452 -0.374 0 N-CA-C 109.606 -0.516 . . . . 0.0 109.606 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.552 ' O ' HG22 ' A' ' 14' ' ' VAL . 42.0 mt -54.52 -63.89 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.562 1.164 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.425 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.6 mp -54.28 -20.17 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.427 ' CB ' ' O ' ' A' ' 9' ' ' HIS . 0.3 OUTLIER -66.8 -58.93 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 110.263 -179.96 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 85.0 t -54.33 -68.54 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.589 HG12 ' CE2' ' A' ' 18' ' ' PHE . 0.0 OUTLIER -36.28 -67.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.585 1.178 . . . . 0.0 109.299 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.7 mt -51.05 -43.01 25.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 38.1 t -63.38 -21.65 66.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.971 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.5 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -99.87 -20.3 16.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 111.072 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.589 ' CE2' HG12 ' A' ' 14' ' ' VAL . 18.6 m-85 -91.95 -49.66 6.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 111.009 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -50.67 -31.75 17.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.453 ' CG ' ' O ' ' A' ' 17' ' ' TYR . 0.3 OUTLIER -68.49 -6.35 24.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 25.3 mt -114.53 -36.65 4.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.354 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.4 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 -179.992 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.641 -0.503 . . . . 0.0 109.641 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.564 ' O ' HG22 ' A' ' 14' ' ' VAL . 35.4 mm -65.81 -60.19 2.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.573 1.171 . . . . 0.0 109.221 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.445 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -56.33 -18.58 6.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.23 -55.8 10.95 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.45 ' O ' ' N ' ' A' ' 16' ' ' SER . 93.2 t -57.46 -68.35 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.092 . . . . 0.0 109.312 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.564 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.2 -65.53 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 109.311 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.4 mt -51.82 -43.84 35.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.6 m -63.27 -21.33 66.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.968 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.493 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.4 t80 -99.13 -21.55 16.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 111.013 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 15.1 m-85 -87.75 -52.11 5.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 0.0 110.988 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.488 HD23 ' HB ' ' A' ' 22' ' ' ILE . 0.4 OUTLIER -48.26 -36.19 13.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.306 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.2 ttt -60.68 -12.39 10.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 110.954 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 9.3 mt -112.38 -31.94 6.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 109.274 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.488 ' HB ' HD23 ' A' ' 19' ' ' LEU . 1.8 mt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.642 -0.503 . . . . 0.0 109.642 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.567 ' O ' HG22 ' A' ' 14' ' ' VAL . 21.1 mm -65.88 -58.09 8.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.493 1.121 . . . . 0.0 109.299 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.468 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -57.53 -18.76 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 109.319 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -68.25 -53.84 21.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.351 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.459 ' O ' ' N ' ' A' ' 17' ' ' TYR . 77.4 t -59.05 -68.06 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.567 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.71 -65.52 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.0 mt -52.82 -41.98 41.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.56 1.163 . . . . 0.0 109.39 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.9 m -65.23 -18.58 65.42 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.035 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.482 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.6 t80 -102.17 -22.17 14.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.444 ' N ' ' O ' ' A' ' 14' ' ' VAL . 13.4 m-85 -84.98 -50.11 7.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 110.971 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -48.36 -46.14 36.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -55.92 -17.17 5.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 111.031 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.1 mt -97.79 -42.77 7.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 109.251 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.975 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.633 -0.506 . . . . 0.0 109.633 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.577 ' O ' HG22 ' A' ' 14' ' ' VAL . 25.2 mm -61.73 -63.94 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.46 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.6 mp -55.07 -19.69 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.323 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.06 -54.78 15.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.304 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 17' ' ' TYR . 84.8 t -58.61 -68.14 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.577 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.36 -65.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.415 1.072 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.402 HG13 ' O ' ' A' ' 11' ' ' ILE . 9.3 mt -51.65 -43.33 32.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.077 . . . . 0.0 109.373 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 13' ' ' VAL . 48.5 t -63.43 -22.97 67.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 110.019 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.494 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.4 t80 -96.84 -21.85 17.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 110.977 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.437 ' N ' ' O ' ' A' ' 14' ' ' VAL . 4.0 m-85 -86.72 -54.46 4.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.682 HD23 ' HB ' ' A' ' 22' ' ' ILE . 0.9 OUTLIER -46.28 -35.9 5.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 37.2 ttp -55.74 -17.07 5.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 111.01 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.576 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -112.3 -31.42 6.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.682 ' HB ' HD23 ' A' ' 19' ' ' LEU . 1.8 mt . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.615 -0.513 . . . . 0.0 109.615 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.558 ' O ' HG22 ' A' ' 14' ' ' VAL . 47.6 mt -66.94 -57.24 10.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.45 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -59.36 -16.88 11.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -68.59 -55.46 11.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 110.264 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 91.4 t -57.76 -68.25 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.558 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.26 -65.51 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -52.09 -43.46 37.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' VAL . 8.7 m -63.78 -20.44 65.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.979 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.486 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.2 -21.5 15.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.409 1.068 . . . . 0.0 111.043 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.454 ' CE2' HG12 ' A' ' 14' ' ' VAL . 17.1 m-85 -86.97 -51.25 6.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 111.055 179.911 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.512 HD12 ' HB ' ' A' ' 22' ' ' ILE . 3.5 tp -47.67 -41.05 21.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.287 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 3.2 ttt -55.71 -17.1 5.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.457 1.098 . . . . 0.0 110.981 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.93 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -109.65 -28.23 8.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.133 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.512 ' HB ' HD12 ' A' ' 19' ' ' LEU . 1.4 mm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 7.3 t-80 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.575 -0.528 . . . . 0.0 109.575 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.566 ' O ' HG22 ' A' ' 14' ' ' VAL . 22.9 mm -61.99 -61.05 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.447 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.6 mp -56.77 -18.42 7.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.371 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -68.16 -55.58 11.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' C ' ' A' ' 14' ' ' VAL . 96.0 t -57.76 -68.28 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.566 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.28 -65.6 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.401 HG13 ' O ' ' A' ' 11' ' ' ILE . 7.5 mt -51.8 -43.66 34.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.453 1.096 . . . . 0.0 109.277 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 13' ' ' VAL . 41.1 t -63.99 -20.25 65.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.527 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.6 t80 -100.66 -19.35 16.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 110.983 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' VAL . 4.3 m-85 -88.3 -52.34 5.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 111.038 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.49 HD23 ' HA ' ' A' ' 19' ' ' LEU . 0.7 OUTLIER -45.24 -48.51 12.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.508 ' CG ' ' O ' ' A' ' 17' ' ' TYR . 0.6 OUTLIER -47.96 -22.54 0.6 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.991 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.444 ' HB3' ' HE2' ' A' ' 20' ' ' MET . 0.3 OUTLIER -101.59 -32.26 10.45 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.486 ' HB ' HD23 ' A' ' 19' ' ' LEU . 2.0 mt . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.2 -179.915 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.578 -0.527 . . . . 0.0 109.578 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.581 ' O ' HG22 ' A' ' 14' ' ' VAL . 44.5 mt -67.4 -58.46 6.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.478 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -57.47 -19.16 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -68.44 -52.31 34.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.168 . . . . 0.0 110.38 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' TYR . 93.5 t -60.55 -67.83 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.571 1.169 . . . . 0.0 109.296 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.581 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.91 -64.91 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.271 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.8 mt -52.71 -42.51 41.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.597 1.186 . . . . 0.0 109.332 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.446 ' N ' ' O ' ' A' ' 13' ' ' VAL . 4.3 m -65.05 -19.55 66.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.969 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.482 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.5 -22.31 15.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 111.001 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.472 ' HA ' HD23 ' A' ' 21' ' ' LEU . 3.4 m-85 -83.69 -51.97 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.087 . . . . 0.0 110.984 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tp -46.97 -46.93 21.93 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.9 mtm -51.32 -20.56 1.74 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 111.03 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.472 HD23 ' HA ' ' A' ' 18' ' ' PHE . 0.3 OUTLIER -98.42 -40.98 8.02 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.1 mt . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.279 -179.978 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 109.599 -0.519 . . . . 0.0 109.599 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.549 ' O ' HG22 ' A' ' 14' ' ' VAL . 60.3 mt -57.71 -60.51 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.577 1.173 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.447 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -56.88 -18.38 7.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.02 -56.36 9.24 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 16' ' ' SER . 82.5 t -56.84 -68.22 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.454 1.096 . . . . 0.0 109.254 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.549 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.34 -65.88 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 6.9 mt -52.4 -42.61 38.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.135 . . . . 0.0 109.289 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.2 m -64.46 -19.12 65.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.066 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.488 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.6 t80 -101.96 -21.88 14.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 110.983 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 13.8 m-85 -86.22 -49.03 8.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.105 . . . . 0.0 110.979 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.463 ' CD1' ' O ' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -49.0 -44.52 41.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.333 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 7.0 mtm -60.97 -12.14 10.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 110.983 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.615 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -102.14 -38.57 7.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 0.0 109.255 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.343 179.975 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.559 -0.534 . . . . 0.0 109.559 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.548 ' O ' HG22 ' A' ' 14' ' ' VAL . 40.6 mm -68.39 -60.47 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.446 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -57.65 -17.76 8.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -68.16 -56.46 8.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.351 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.458 ' O ' ' N ' ' A' ' 16' ' ' SER . 97.2 t -56.74 -68.38 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.15 . . . . 0.0 109.339 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.548 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.14 -65.9 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.083 . . . . 0.0 109.304 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -51.61 -43.43 32.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 109.231 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.458 ' N ' ' O ' ' A' ' 13' ' ' VAL . 30.7 t -63.59 -21.7 66.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 109.977 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.494 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -98.47 -21.86 16.33 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.457 1.098 . . . . 0.0 110.986 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.9 m-85 -86.37 -52.73 5.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 110.988 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -46.99 -39.24 12.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 16.0 ttm -56.03 -16.7 5.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.09 . . . . 0.0 110.985 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.418 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -112.08 -26.16 8.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mm . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.268 179.983 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.61 -0.515 . . . . 0.0 109.61 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.583 ' O ' HG22 ' A' ' 14' ' ' VAL . 85.8 mt -69.93 -60.49 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.477 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -55.92 -19.31 6.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -69.17 -51.89 33.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.346 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.452 ' O ' ' N ' ' A' ' 17' ' ' TYR . 61.9 t -61.09 -67.67 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.583 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.73 -64.94 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -52.76 -42.46 42.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.236 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' VAL . 29.5 t -64.86 -20.42 66.41 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 109.999 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.491 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.44 -22.24 15.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.997 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.6 m-85 -84.26 -52.91 5.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.144 . . . . 0.0 110.999 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -45.29 -46.59 12.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 19.8 ttt -47.41 -23.24 0.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 111.039 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.53 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -100.14 -38.37 8.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.326 179.998 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 21.8 m-70 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.642 -0.503 . . . . 0.0 109.642 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.556 ' O ' HG22 ' A' ' 14' ' ' VAL . 47.6 mm -62.3 -60.65 2.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 109.293 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.455 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -58.28 -16.97 8.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -69.08 -54.72 13.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.291 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.462 ' O ' ' C ' ' A' ' 14' ' ' VAL . 95.5 t -58.74 -68.45 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.334 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.556 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -35.5 -63.87 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 0.0 109.277 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 9.8 mt -47.53 -48.13 10.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.27 -179.941 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -58.91 -27.86 65.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.042 179.904 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.518 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.1 t80 -92.35 -19.92 21.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 111.009 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' VAL . 12.1 m-85 -90.18 -44.75 9.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.547 1.154 . . . . 0.0 111.067 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -50.97 -39.09 54.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.437 1.086 . . . . 0.0 109.301 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.4 ptt? -71.28 -2.56 16.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 111.01 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.4 mt -112.39 -30.86 7.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mm . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.593 1.183 . . . . 0.0 109.339 179.954 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 3.2 t60 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.578 -0.527 . . . . 0.0 109.578 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.57 ' O ' HG22 ' A' ' 14' ' ' VAL . 95.8 mt -67.41 -56.82 11.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.465 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -59.2 -17.28 11.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -68.81 -53.78 19.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 110.301 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 17' ' ' TYR . 84.1 t -59.3 -68.12 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.453 1.096 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.57 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.41 -64.93 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -52.41 -43.36 40.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.5 t -64.33 -20.03 65.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.122 . . . . 0.0 110.077 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.487 ' O ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.0 -21.61 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 111.01 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' VAL . 18.9 m-85 -85.0 -52.5 5.93 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 0.0 110.959 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -45.9 -46.24 15.81 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.6 mtp -48.4 -22.61 0.74 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 111.033 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -99.67 -39.86 8.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 179.927 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 71.1 t60 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.554 -0.535 . . . . 0.0 109.554 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.551 ' O ' HG22 ' A' ' 14' ' ' VAL . 78.8 mt -64.37 -59.28 4.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.528 1.142 . . . . 0.0 109.253 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.431 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -57.82 -17.6 8.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 109.268 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -68.16 -57.04 6.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 0.0 110.332 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 96.7 t -56.15 -68.37 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.222 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.551 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.2 -65.99 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 -179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.1 mt -51.68 -43.45 33.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.239 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 30.4 t -63.46 -21.52 66.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.959 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.492 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.06 -21.62 16.11 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.513 1.133 . . . . 0.0 111.023 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' VAL . 12.8 m-85 -87.34 -52.38 5.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 111.057 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -43.0 -47.37 5.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.8 ttt -48.09 -35.29 11.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.551 1.157 . . . . 0.0 111.063 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' PHE . 0.2 OUTLIER -88.83 -29.92 19.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.246 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mm . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.357 -179.978 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 6.4 t-80 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.627 -0.508 . . . . 0.0 109.627 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.582 ' O ' HG22 ' A' ' 14' ' ' VAL . 62.1 mt -68.23 -59.88 3.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.468 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -54.87 -19.81 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.52 -53.73 21.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.285 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 17' ' ' TYR . 92.0 t -59.42 -67.98 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.582 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.61 -65.53 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.6 mt -52.02 -42.84 35.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.346 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 4.5 m -63.71 -22.74 67.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.498 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.4 t80 -97.08 -22.31 16.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 111.015 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.453 ' O ' ' N ' ' A' ' 21' ' ' LEU . 21.9 m-85 -87.0 -53.8 4.68 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.448 1.092 . . . . 0.0 111.001 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 18' ' ' PHE . 0.0 OUTLIER -40.5 -48.2 2.77 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.48 1.112 . . . . 0.0 109.266 -179.918 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.1 mtt -44.83 -39.94 5.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 18' ' ' PHE . 10.3 mt -80.27 -39.23 29.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.374 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.9 mt . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 -180.0 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.567 -0.531 . . . . 0.0 109.567 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.579 ' O ' HG22 ' A' ' 14' ' ' VAL . 24.8 mm -63.16 -60.98 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 0.0 109.347 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.467 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -55.85 -19.32 6.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -68.72 -53.39 22.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 110.317 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' TYR . 98.5 t -59.65 -67.74 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.579 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.65 -65.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.584 1.177 . . . . 0.0 109.325 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -52.61 -42.43 40.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.3 m -64.73 -20.19 66.2 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 110.036 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.487 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.11 -22.02 15.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.444 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.6 m-85 -84.33 -52.08 6.48 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 110.939 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -46.37 -47.15 18.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 17.1 ttp -48.42 -22.73 0.76 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 110.948 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.655 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -98.52 -40.64 8.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.1 mt . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 179.996 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 73.8 t60 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.629 -0.508 . . . . 0.0 109.629 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.604 ' O ' HG22 ' A' ' 14' ' ' VAL . 28.0 mm -60.21 -62.19 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.507 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.6 mp -54.2 -19.63 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.256 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.03 -47.9 60.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.522 HG13 ' CE1' ' A' ' 17' ' ' TYR . 80.0 t -66.89 -68.58 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.604 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -35.01 -58.99 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.289 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 5.1 mt -43.35 -52.45 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.468 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -55.95 -34.58 65.81 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.498 1.124 . . . . 0.0 109.994 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.522 ' CE1' HG13 ' A' ' 13' ' ' VAL . 4.6 m-85 -84.07 -19.15 34.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 110.932 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.496 ' CE2' ' HB ' ' A' ' 14' ' ' VAL . 5.4 m-85 -85.07 -51.08 6.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 110.909 -179.899 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.467 ' O ' HD13 ' A' ' 19' ' ' LEU . 0.8 OUTLIER -46.7 -46.67 20.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 16.4 ttm -54.1 -17.69 2.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.77 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -102.39 -32.16 10.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.8 mt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 179.953 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . 0.494 ' O ' ' CB ' ' A' ' 12' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.538 -0.541 . . . . 0.0 109.538 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.579 ' O ' HG22 ' A' ' 14' ' ' VAL . 37.7 mm -50.23 -63.83 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.464 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.6 mp -53.93 -20.77 4.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 109.241 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . 0.494 ' CB ' ' O ' ' A' ' 9' ' ' HIS . 0.6 OUTLIER -67.73 -54.57 18.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 110.396 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.454 ' O ' ' N ' ' A' ' 16' ' ' SER . 90.2 t -58.65 -67.86 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.413 1.07 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.579 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.7 -65.5 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.404 1.065 . . . . 0.0 109.271 179.947 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.0 mt -52.33 -42.28 37.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.085 . . . . 0.0 109.302 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 41.6 t -64.89 -20.4 66.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.974 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.491 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.49 -22.52 15.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 111.058 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.433 ' N ' ' O ' ' A' ' 14' ' ' VAL . 11.5 m-85 -83.85 -52.21 6.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.612 HD13 ' C ' ' A' ' 19' ' ' LEU . 0.9 OUTLIER -46.08 -47.08 17.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.342 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.44 ' N ' HD13 ' A' ' 19' ' ' LEU . 4.9 ttp -49.35 -21.81 0.96 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 111.046 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.526 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -99.14 -38.57 8.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.976 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.663 -0.495 . . . . 0.0 109.663 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.55 ' O ' HG22 ' A' ' 14' ' ' VAL . 8.9 mm -68.26 -57.0 10.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.384 1.053 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.437 ' HA ' HG23 ' A' ' 14' ' ' VAL . 1.7 mp -59.03 -16.82 10.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.496 1.122 . . . . 0.0 109.38 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -68.18 -56.95 6.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.458 ' O ' ' C ' ' A' ' 14' ' ' VAL . 73.8 t -56.31 -68.47 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.554 HG12 ' CE2' ' A' ' 18' ' ' PHE . 0.1 OUTLIER -36.05 -66.14 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.267 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.4 HG13 ' O ' ' A' ' 11' ' ' ILE . 7.4 mt -51.62 -43.53 32.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.567 1.167 . . . . 0.0 109.315 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 2.1 m -63.12 -21.82 66.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.518 1.136 . . . . 0.0 109.979 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.487 ' CD1' ' C ' ' A' ' 17' ' ' TYR . 2.4 t80 -98.95 -21.38 16.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' PHE . . . . . 0.554 ' CE2' HG12 ' A' ' 14' ' ' VAL . 19.4 m-85 -88.81 -52.31 5.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 111.06 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.498 HD22 ' HB ' ' A' ' 22' ' ' ILE . 1.5 tm? -47.78 -34.59 8.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.4 mtt -60.18 -13.23 11.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 111.033 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.443 HD12 ' C ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -113.26 -32.8 6.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . 0.498 ' HB ' HD22 ' A' ' 19' ' ' LEU . 1.3 mt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.467 ' HB3' ' CE1' ' A' ' 2' ' ' HIS . 1.4 ttmt . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . 0.467 ' CE1' ' HB3' ' A' ' 1' ' ' LYS . 0.0 OUTLIER 45.47 93.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.093 . . . . 0.0 109.628 -179.927 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.496 HD23 ' N ' ' A' ' 3' ' ' LEU . 2.8 mt -82.29 -18.4 42.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.487 ' O ' ' N ' ' A' ' 6' ' ' THR . 1.0 OUTLIER -73.79 -29.44 62.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.682 ' HA ' HD12 ' A' ' 8' ' ' LEU . 1.4 tt0 -36.89 -30.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 110.269 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.487 ' N ' ' O ' ' A' ' 4' ' ' LEU . 4.9 t -96.96 -51.24 4.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 110.404 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.682 HG12 HD13 ' A' ' 11' ' ' ILE . 22.9 t -45.41 -40.08 2.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.368 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.682 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.7 mt -51.19 -49.13 61.59 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.119 . . . . 0.0 109.329 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 4.6 t60 -64.14 -36.93 85.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.575 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.572 ' O ' HG22 ' A' ' 14' ' ' VAL . 96.3 mt -62.5 -59.36 4.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.277 -179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.682 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -56.13 -18.91 6.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.568 1.167 . . . . 0.0 109.23 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -68.35 -54.88 14.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.451 ' O ' ' C ' ' A' ' 14' ' ' VAL . 83.7 t -58.39 -68.03 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.572 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.42 -65.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.0 mt -52.34 -43.04 39.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.55 1.156 . . . . 0.0 109.35 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.0 m -64.32 -19.84 65.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.033 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.484 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.65 -21.68 15.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.564 1.165 . . . . 0.0 111.025 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.2 m-85 -85.6 -51.53 6.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.454 1.096 . . . . 0.0 111.015 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.609 ' C ' HD13 ' A' ' 19' ' ' LEU . 0.5 OUTLIER -46.22 -46.75 17.81 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.508 ' N ' HD13 ' A' ' 19' ' ' LEU . 23.0 ttt -49.45 -21.98 1.07 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.516 1.135 . . . . 0.0 110.975 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.734 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -98.96 -38.95 8.79 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.524 1.14 . . . . 0.0 109.375 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.445 ' O ' ' N ' ' A' ' 25' ' ' THR . 1.0 OUTLIER -65.87 -57.29 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.151 . . . . 0.0 109.32 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.476 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.6 OUTLIER -40.3 -44.55 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 110.992 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.401 ' O ' ' CG ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -58.18 -40.96 82.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.477 1.111 . . . . 0.0 111.041 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.633 HG23 ' O ' ' A' ' 21' ' ' LEU . 21.4 p -78.66 -50.86 10.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.117 . . . . 0.0 110.423 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -78.28 8.04 5.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.431 1.082 . . . . 0.0 111.005 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.476 ' N ' ' O ' ' A' ' 23' ' ' PHE . 24.7 p-10 -56.66 -47.69 79.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.906 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.445 ' N ' ' OD1' ' A' ' 27' ' ' ASN . 3.4 mtmt 39.76 78.66 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.229 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.45 ' O ' HD12 ' A' ' 3' ' ' LEU . 3.3 tttm . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.392 -0.595 . . . . 0.0 109.392 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -95.42 92.99 6.96 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.621 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.684 ' HB2' HD22 ' A' ' 4' ' ' LEU . 1.1 mp -99.26 -39.91 8.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.334 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.684 HD22 ' HB2' ' A' ' 3' ' ' LEU . 1.9 mm? -121.17 -50.23 2.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 109.37 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.424 ' C ' ' O ' ' A' ' 4' ' ' LEU . 13.7 mp0 -37.38 -31.83 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 110.285 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.514 HG23 ' N ' ' A' ' 7' ' ' VAL . 13.8 t -79.97 -54.12 6.1 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.159 . . . . 0.0 110.402 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.514 ' N ' HG23 ' A' ' 6' ' ' THR . 16.3 t -47.76 -34.48 4.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.97 -40.39 94.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.346 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.423 ' N ' ' O ' ' A' ' 6' ' ' THR . 3.9 t60 -79.08 -35.82 41.78 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.485 1.115 . . . . 0.0 109.567 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.549 ' O ' HG22 ' A' ' 14' ' ' VAL . 47.2 mm -65.1 -59.46 4.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.459 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -57.52 -17.86 7.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.16 -56.73 7.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.483 1.114 . . . . 0.0 110.336 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.454 ' O ' ' N ' ' A' ' 16' ' ' SER . 88.7 t -56.45 -68.27 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.549 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.38 -66.45 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.239 -179.977 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -51.95 -42.33 33.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 47.1 t -64.01 -21.29 66.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.413 1.07 . . . . 0.0 109.944 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.495 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.6 t80 -99.29 -22.03 15.78 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 14' ' ' VAL . 11.9 m-85 -87.16 -51.78 5.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 111.061 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.731 HD11 ' CE2' ' A' ' 23' ' ' PHE . 0.0 OUTLIER -49.7 -34.11 17.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.457 1.098 . . . . 0.0 109.251 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.499 ' O ' ' CG ' ' A' ' 24' ' ' MET . 8.6 mtp -65.34 -8.53 18.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.549 1.155 . . . . 0.0 111.019 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.657 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -113.97 -34.7 5.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.283 -179.943 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.2 mt -64.94 -54.6 27.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 109.277 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.731 ' CE2' HD11 ' A' ' 19' ' ' LEU . 8.0 m-30 -82.8 14.06 3.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 111.015 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.499 ' CG ' ' O ' ' A' ' 20' ' ' MET . 8.7 mtt -124.5 -68.22 0.87 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.379 1.049 . . . . 0.0 110.989 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.45 ' N ' ' O ' ' A' ' 21' ' ' LEU . 3.6 m -50.35 -52.03 40.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.359 -179.919 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -82.94 9.38 10.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 111.024 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.429 ' ND2' ' HA ' ' A' ' 23' ' ' PHE . 1.8 m-80 -111.42 -33.66 6.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.577 1.173 . . . . 0.0 109.284 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.42 -57.75 4.15 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.44 1.087 . . . . 0.0 109.262 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 109.359 179.943 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -98.46 89.46 4.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.543 1.152 . . . . 0.0 109.601 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.405 ' O ' ' OG1' ' A' ' 6' ' ' THR . 1.5 mt -70.68 -27.19 63.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.578 1.174 . . . . 0.0 109.339 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.435 HD13 ' HA ' ' A' ' 4' ' ' LEU . 2.7 mm? -61.02 -29.65 69.84 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.392 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.562 ' HA ' HD12 ' A' ' 8' ' ' LEU . 4.2 mt-30 -63.66 -14.09 48.71 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.438 1.086 . . . . 0.0 110.243 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.467 ' O ' ' N ' ' A' ' 9' ' ' HIS . 0.3 OUTLIER -90.53 -54.36 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.448 1.092 . . . . 0.0 110.391 179.969 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.72 ' CG1' HD13 ' A' ' 11' ' ' ILE . 26.4 t -40.89 -29.14 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 0.0 109.262 -179.925 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.562 HD12 ' HA ' ' A' ' 5' ' ' GLN . 14.7 mt -57.31 -49.97 74.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.305 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.467 ' N ' ' O ' ' A' ' 6' ' ' THR . 4.1 m-70 -68.79 -44.9 72.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.606 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.552 ' O ' HG22 ' A' ' 14' ' ' VAL . 42.0 mt -54.52 -63.89 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.562 1.164 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.72 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.6 mp -54.28 -20.17 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.427 ' CB ' ' O ' ' A' ' 9' ' ' HIS . 0.3 OUTLIER -66.8 -58.93 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 110.263 -179.96 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 85.0 t -54.33 -68.54 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.589 HG12 ' CE2' ' A' ' 18' ' ' PHE . 0.0 OUTLIER -36.28 -67.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.585 1.178 . . . . 0.0 109.299 -179.952 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.7 mt -51.05 -43.01 25.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 38.1 t -63.38 -21.65 66.4 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.971 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.5 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.5 t80 -99.87 -20.3 16.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 111.072 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.589 ' CE2' HG12 ' A' ' 14' ' ' VAL . 18.6 m-85 -91.95 -49.66 6.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 111.009 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -50.67 -31.75 17.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.453 ' CG ' ' O ' ' A' ' 17' ' ' TYR . 0.3 OUTLIER -68.49 -6.35 24.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 111.018 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.455 ' O ' ' N ' ' A' ' 25' ' ' THR . 25.3 mt -114.53 -36.65 4.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.354 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.439 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 1.4 mt -60.79 -53.17 52.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.526 1.141 . . . . 0.0 109.328 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.507 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -85.18 17.53 2.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 111.005 179.929 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 1.2 mtt -132.83 -76.78 0.49 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 111.019 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.455 ' N ' ' O ' ' A' ' 21' ' ' LEU . 71.0 m -50.87 -55.26 17.89 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.525 1.14 . . . . 0.0 110.372 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -78.36 3.98 14.19 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 111.064 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 22' ' ' ILE . 2.4 m-80 -122.82 12.73 9.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.271 -179.923 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.1 tttt -103.73 -57.93 1.96 Allowed 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.444 1.09 . . . . 0.0 109.254 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 22.1 tttt . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.609 1.193 . . . . 0.0 109.234 -179.928 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.9 mttm . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -120.03 96.65 5.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 0.0 109.586 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.2 mt -74.55 -43.55 55.19 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.468 1.105 . . . . 0.0 109.361 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.481 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.6 mm? -48.66 -32.17 7.88 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.384 179.895 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.679 ' HA ' HD12 ' A' ' 8' ' ' LEU . 0.7 OUTLIER -36.83 -31.11 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 110.262 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.486 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 4.9 t -97.15 -51.19 4.3 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.581 1.176 . . . . 0.0 110.334 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.689 HG12 HD13 ' A' ' 11' ' ' ILE . 21.2 t -45.35 -40.01 2.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.679 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.7 mt -51.44 -48.99 62.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.448 1.092 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -66.82 -32.28 73.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.573 1.171 . . . . 0.0 109.641 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.564 ' O ' HG22 ' A' ' 14' ' ' VAL . 35.4 mm -65.81 -60.19 2.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.573 1.171 . . . . 0.0 109.221 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.689 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -56.33 -18.58 6.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.23 -55.8 10.95 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.502 1.126 . . . . 0.0 110.36 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.45 ' O ' ' N ' ' A' ' 16' ' ' SER . 93.2 t -57.46 -68.35 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.092 . . . . 0.0 109.312 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.564 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.2 -65.53 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.17 . . . . 0.0 109.311 -179.994 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.4 mt -51.82 -43.84 35.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.6 m -63.27 -21.33 66.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 1.135 . . . . 0.0 109.968 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.493 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.4 t80 -99.13 -21.55 16.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 111.013 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 15.1 m-85 -87.75 -52.11 5.49 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.438 1.086 . . . . 0.0 110.988 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.965 HD21 ' CE1' ' A' ' 23' ' ' PHE . 0.4 OUTLIER -48.26 -36.19 13.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.306 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.2 ttt -60.68 -12.39 10.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 110.954 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.776 ' O ' HG23 ' A' ' 25' ' ' THR . 9.3 mt -112.38 -31.94 6.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 109.274 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.488 ' HB ' HD23 ' A' ' 19' ' ' LEU . 1.8 mt -64.86 -57.45 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.965 ' CE1' HD21 ' A' ' 19' ' ' LEU . 6.1 m-30 -73.24 -1.19 16.78 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 111.013 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.446 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.0 OUTLIER -104.52 -23.04 13.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 110.924 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.776 HG23 ' O ' ' A' ' 21' ' ' LEU . 17.7 p -91.99 -42.28 10.08 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.504 1.127 . . . . 0.0 110.364 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.1 m-30 -82.07 8.34 11.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.493 1.12 . . . . 0.0 111.031 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.447 ' CG ' ' N ' ' A' ' 28' ' ' LYS . 5.6 p30 -56.77 -43.47 80.86 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 109.335 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.447 ' N ' ' CG ' ' A' ' 27' ' ' ASN . 0.1 OUTLIER -90.81 -58.39 2.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 179.944 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 10.0 mttt . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.482 1.114 . . . . 0.0 109.303 179.936 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.405 ' CD ' ' O ' ' A' ' 1' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -93.99 22.11 6.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.439 1.087 . . . . 0.0 109.578 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.415 HD23 ' H ' ' A' ' 3' ' ' LEU . 0.3 OUTLIER -40.47 -38.04 0.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.499 ' H ' HD22 ' A' ' 4' ' ' LEU . 3.7 mm? -40.35 -32.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 109.261 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.934 ' HA ' HD23 ' A' ' 8' ' ' LEU . 21.3 tt0 -37.87 -30.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.333 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.488 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.5 t -85.3 -53.51 5.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 110.344 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.572 ' CG1' HD13 ' A' ' 11' ' ' ILE . 6.8 t -57.3 -37.87 59.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.569 1.168 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.934 HD23 ' HA ' ' A' ' 5' ' ' GLN . 0.2 OUTLIER -62.82 -30.72 71.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 109.263 -179.958 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -88.09 -37.37 16.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.598 1.186 . . . . 0.0 109.642 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.567 ' O ' HG22 ' A' ' 14' ' ' VAL . 21.1 mm -65.88 -58.09 8.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.493 1.121 . . . . 0.0 109.299 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.572 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -57.53 -18.76 9.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.127 . . . . 0.0 109.319 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -68.25 -53.84 21.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.351 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.459 ' O ' ' N ' ' A' ' 17' ' ' TYR . 77.4 t -59.05 -68.06 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.567 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.71 -65.52 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.0 mt -52.82 -41.98 41.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.56 1.163 . . . . 0.0 109.39 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.9 m -65.23 -18.58 65.42 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.522 1.139 . . . . 0.0 110.035 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.482 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.6 t80 -102.17 -22.17 14.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.444 ' N ' ' O ' ' A' ' 14' ' ' VAL . 13.4 m-85 -84.98 -50.11 7.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.1 . . . . 0.0 110.971 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -48.36 -46.14 36.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -55.92 -17.17 5.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 0.0 111.031 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.781 ' O ' HG23 ' A' ' 25' ' ' THR . 70.1 mt -97.79 -42.77 7.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.437 1.086 . . . . 0.0 109.251 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.566 HG22 ' CD2' ' A' ' 26' ' ' TYR . 1.2 mt -58.83 -56.42 16.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.456 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 0.8 OUTLIER -42.69 -49.21 5.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.417 ' O ' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -62.1 -62.61 1.66 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 110.997 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.781 HG23 ' O ' ' A' ' 21' ' ' LEU . 71.8 p -48.73 -47.8 41.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.454 1.096 . . . . 0.0 110.431 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.566 ' CD2' HG22 ' A' ' 22' ' ' ILE . 7.0 m-30 -75.47 2.31 11.86 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.473 1.108 . . . . 0.0 110.954 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.456 ' ND2' ' O ' ' A' ' 23' ' ' PHE . 0.8 OUTLIER -111.91 -67.56 0.99 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.487 1.117 . . . . 0.0 109.229 -179.922 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 24' ' ' MET . 1.2 tttt 43.47 81.87 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.561 1.163 . . . . 0.0 109.276 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.543 1.152 . . . . 0.0 109.296 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.0 mmtt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . 0.409 ' O ' ' C ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER 68.21 21.95 8.36 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.438 1.087 . . . . 0.0 109.569 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.63 HD13 ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -39.49 -75.23 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 179.952 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -43.94 -52.77 6.68 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.415 ' O ' HD23 ' A' ' 8' ' ' LEU . 1.1 mp0 -43.54 -30.72 0.61 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 110.244 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 9' ' ' HIS . 0.2 OUTLIER -78.37 -60.67 2.28 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.483 1.114 . . . . 0.0 110.356 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.731 ' CG1' HD13 ' A' ' 11' ' ' ILE . 31.8 t -43.67 -27.46 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 109.326 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.569 ' C ' HD12 ' A' ' 8' ' ' LEU . 0.2 OUTLIER -61.93 -47.41 85.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.324 179.925 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.453 ' N ' ' O ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -73.46 -37.73 65.69 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.474 1.109 . . . . 0.0 109.633 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.577 ' O ' HG22 ' A' ' 14' ' ' VAL . 25.2 mm -61.73 -63.94 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.731 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.6 mp -55.07 -19.69 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.323 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.06 -54.78 15.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 110.304 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 17' ' ' TYR . 84.8 t -58.61 -68.14 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.577 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.36 -65.62 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.415 1.072 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.402 HG13 ' O ' ' A' ' 11' ' ' ILE . 9.3 mt -51.65 -43.33 32.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.077 . . . . 0.0 109.373 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 13' ' ' VAL . 48.5 t -63.43 -22.97 67.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.553 1.158 . . . . 0.0 110.019 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.494 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.4 t80 -96.84 -21.85 17.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 110.977 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.437 ' N ' ' O ' ' A' ' 14' ' ' VAL . 4.0 m-85 -86.72 -54.46 4.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.682 HD23 ' HB ' ' A' ' 22' ' ' ILE . 0.9 OUTLIER -46.28 -35.9 5.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 37.2 ttp -55.74 -17.07 5.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 111.01 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.576 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -112.3 -31.42 6.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.682 ' HB ' HD23 ' A' ' 19' ' ' LEU . 1.8 mt -69.9 -51.68 37.99 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.657 ' HB2' HD22 ' A' ' 19' ' ' LEU . 1.1 t80 -82.95 15.08 2.9 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.551 1.157 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.441 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.9 OUTLIER -128.87 -61.56 1.05 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.474 1.109 . . . . 0.0 110.993 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.413 ' CB ' ' O ' ' A' ' 21' ' ' LEU . 23.1 m -51.49 -35.45 40.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 110.367 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -82.75 8.85 11.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 111.026 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.441 ' CB ' ' O ' ' A' ' 24' ' ' MET . 23.7 p-10 -56.56 -39.71 73.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 6.6 tttt 43.99 80.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 109.264 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.358 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.48 ' CG ' ' O ' ' A' ' 1' ' ' LYS . 3.0 pttm . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.344 -0.613 . . . . 0.0 109.344 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 1.2 m-70 -101.73 22.01 13.54 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.516 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.404 ' C ' ' N ' ' A' ' 5' ' ' GLN . 3.0 mt -40.47 -37.8 0.75 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.459 ' O ' ' N ' ' A' ' 6' ' ' THR . 4.0 mm? -40.28 -32.38 0.18 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.447 1.092 . . . . 0.0 109.349 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.924 ' HA ' HD23 ' A' ' 8' ' ' LEU . 9.1 tt0 -38.0 -30.3 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 0.0 110.296 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.485 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.7 t -85.23 -53.76 5.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.403 1.065 . . . . 0.0 110.397 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.618 ' CG1' HD13 ' A' ' 11' ' ' ILE . 6.2 t -57.22 -38.2 60.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 0.0 109.332 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.924 HD23 ' HA ' ' A' ' 5' ' ' GLN . 0.1 OUTLIER -62.63 -29.17 70.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.291 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -89.82 -36.94 14.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.615 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.558 ' O ' HG22 ' A' ' 14' ' ' VAL . 47.6 mt -66.94 -57.24 10.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.28 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.618 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -59.36 -16.88 11.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -68.59 -55.46 11.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.441 1.088 . . . . 0.0 110.264 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 91.4 t -57.76 -68.25 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.27 -179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.558 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.26 -65.51 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.279 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -52.09 -43.46 37.69 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' VAL . 8.7 m -63.78 -20.44 65.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.979 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.486 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.2 -21.5 15.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.409 1.068 . . . . 0.0 111.043 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.454 ' CE2' HG12 ' A' ' 14' ' ' VAL . 17.1 m-85 -86.97 -51.25 6.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 111.055 179.911 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.512 HD12 ' HB ' ' A' ' 22' ' ' ILE . 3.5 tp -47.67 -41.05 21.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.287 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 3.2 ttt -55.71 -17.1 5.17 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.457 1.098 . . . . 0.0 110.981 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.93 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -109.65 -28.23 8.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.133 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.643 HG23 ' CE2' ' A' ' 26' ' ' TYR . 1.4 mm -63.64 -79.74 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -46.41 -56.46 5.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.472 1.108 . . . . 0.0 110.976 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -41.37 -76.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.474 1.109 . . . . 0.0 110.942 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.601 HG22 ' CD1' ' A' ' 26' ' ' TYR . 0.5 OUTLIER -51.82 -28.55 16.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.42 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.643 ' CE2' HG23 ' A' ' 22' ' ' ILE . 8.0 m-30 -83.0 9.66 9.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 111.035 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.401 ' O ' ' C ' ' A' ' 28' ' ' LYS . 0.9 OUTLIER -56.24 -51.88 66.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.336 179.94 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 27' ' ' ASN . 2.8 mttt 40.23 78.38 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.439 1.087 . . . . 0.0 109.299 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.238 -0.653 . . . . 0.0 109.238 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER 55.53 21.94 4.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.569 1.168 . . . . 0.0 109.588 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.404 HD23 ' H ' ' A' ' 3' ' ' LEU . 0.3 OUTLIER -41.05 -33.58 0.34 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.474 1.109 . . . . 0.0 109.242 -179.95 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.483 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.9 mm? -43.62 -34.2 1.38 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.619 1.199 . . . . 0.0 109.283 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.793 ' HA ' HD12 ' A' ' 8' ' ' LEU . 33.8 tp60 -36.64 -31.21 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 0.0 110.29 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.488 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 5.6 t -93.85 -51.13 5.03 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.41 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.688 HG12 HD13 ' A' ' 11' ' ' ILE . 14.6 t -49.27 -40.65 14.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.323 179.913 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.793 HD12 ' HA ' ' A' ' 5' ' ' GLN . 3.4 mt -50.97 -49.01 61.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 7.3 t-80 -68.47 -36.5 79.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.575 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.566 ' O ' HG22 ' A' ' 14' ' ' VAL . 22.9 mm -61.99 -61.05 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.439 1.087 . . . . 0.0 109.26 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.688 HD13 HG12 ' A' ' 7' ' ' VAL . 1.6 mp -56.77 -18.42 7.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.475 1.109 . . . . 0.0 109.371 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -68.16 -55.58 11.84 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' C ' ' A' ' 14' ' ' VAL . 96.0 t -57.76 -68.28 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.138 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.566 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.28 -65.6 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.308 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.401 HG13 ' O ' ' A' ' 11' ' ' ILE . 7.5 mt -51.8 -43.66 34.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.453 1.096 . . . . 0.0 109.277 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 13' ' ' VAL . 41.1 t -63.99 -20.25 65.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.527 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.6 t80 -100.66 -19.35 16.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 110.983 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' VAL . 4.3 m-85 -88.3 -52.34 5.26 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 111.038 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.49 ' HA ' HD23 ' A' ' 19' ' ' LEU . 0.7 OUTLIER -45.24 -48.51 12.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.436 1.085 . . . . 0.0 109.305 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.508 ' CG ' ' O ' ' A' ' 17' ' ' TYR . 0.6 OUTLIER -47.96 -22.54 0.6 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.527 1.142 . . . . 0.0 110.991 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.444 ' HB3' ' HE2' ' A' ' 20' ' ' MET . 0.3 OUTLIER -101.59 -32.26 10.45 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 109.303 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.616 HG22 ' CD2' ' A' ' 26' ' ' TYR . 2.0 mt -75.67 -62.86 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.2 -179.915 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.608 ' CE1' ' ND2' ' A' ' 27' ' ' ASN . 1.4 t80 -40.54 -45.84 2.37 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 1.125 . . . . 0.0 111.042 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.413 ' N ' ' SD ' ' A' ' 24' ' ' MET . 0.1 OUTLIER -54.36 -44.15 71.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 21.6 p -81.79 -40.57 22.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.44 1.087 . . . . 0.0 110.368 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.616 ' CD2' HG22 ' A' ' 22' ' ' ILE . 5.9 m-30 -80.02 6.63 10.91 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.515 1.134 . . . . 0.0 111.0 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.608 ' ND2' ' CE1' ' A' ' 23' ' ' PHE . 0.4 OUTLIER -54.5 -35.14 62.81 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.14 . . . . 0.0 109.285 179.961 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.89 -40.53 63.11 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.521 1.138 . . . . 0.0 109.224 -179.91 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.459 ' CD ' ' O ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.6 mttt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -128.08 22.27 6.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.441 1.088 . . . . 0.0 109.58 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.417 HD23 ' H ' ' A' ' 3' ' ' LEU . 0.3 OUTLIER -40.42 -37.14 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.278 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.624 ' H ' HD22 ' A' ' 4' ' ' LEU . 2.8 mm? -40.67 -32.57 0.22 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 109.248 -179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.677 ' HA ' HD23 ' A' ' 8' ' ' LEU . 31.0 tt0 -37.8 -30.63 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.568 1.167 . . . . 0.0 110.319 -179.937 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.515 HG23 ' N ' ' A' ' 7' ' ' VAL . 14.5 t -76.92 -54.2 6.88 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.437 1.086 . . . . 0.0 110.442 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.663 ' CG1' HD13 ' A' ' 11' ' ' ILE . 17.0 t -51.36 -34.07 14.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.115 . . . . 0.0 109.283 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.677 HD23 ' HA ' ' A' ' 5' ' ' GLN . 0.1 OUTLIER -64.05 -31.49 72.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -88.57 -34.92 17.18 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.578 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.581 ' O ' HG22 ' A' ' 14' ' ' VAL . 44.5 mt -67.4 -58.46 6.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 0.0 109.326 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.663 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -57.47 -19.16 10.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -68.44 -52.31 34.09 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.168 . . . . 0.0 110.38 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' TYR . 93.5 t -60.55 -67.83 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.571 1.169 . . . . 0.0 109.296 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.581 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.91 -64.91 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.511 1.132 . . . . 0.0 109.271 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.8 mt -52.71 -42.51 41.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.597 1.186 . . . . 0.0 109.332 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.446 ' N ' ' O ' ' A' ' 13' ' ' VAL . 4.3 m -65.05 -19.55 66.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.969 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.482 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.5 -22.31 15.05 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 111.001 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.472 ' HA ' HD23 ' A' ' 21' ' ' LEU . 3.4 m-85 -83.69 -51.97 6.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.44 1.087 . . . . 0.0 110.984 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tp -46.97 -46.93 21.93 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.509 1.131 . . . . 0.0 109.319 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 5.9 mtm -51.32 -20.56 1.74 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 111.03 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.472 HD23 ' HA ' ' A' ' 18' ' ' PHE . 0.3 OUTLIER -98.42 -40.98 8.02 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.428 ' O ' ' N ' ' A' ' 25' ' ' THR . 1.1 mt -67.17 -56.46 13.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.475 ' O ' ' N ' ' A' ' 27' ' ' ASN . 0.7 OUTLIER -40.75 -45.3 2.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.11 . . . . 0.0 111.053 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.71 -37.68 59.51 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.56 1.162 . . . . 0.0 110.986 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.428 ' N ' ' O ' ' A' ' 22' ' ' ILE . 20.8 p -82.44 -50.18 9.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.528 1.142 . . . . 0.0 110.423 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 7.8 m-30 -71.87 0.43 9.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 110.987 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.475 ' N ' ' O ' ' A' ' 23' ' ' PHE . 0.2 OUTLIER -48.83 -62.9 1.27 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.405 ' C ' ' O ' ' A' ' 27' ' ' ASN . 10.0 mmtp 39.7 76.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.269 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 45.5 mmtt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.366 -179.961 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 66.17 22.17 11.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.56 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.0 mt -40.59 -34.02 0.32 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.487 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.9 mm? -43.03 -34.68 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.539 1.149 . . . . 0.0 109.258 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.8 ' HA ' HD12 ' A' ' 8' ' ' LEU . 12.1 tp60 -36.43 -31.48 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.431 1.082 . . . . 0.0 110.274 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.49 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 5.7 t -92.64 -51.22 5.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.436 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.607 HG12 HD13 ' A' ' 11' ' ' ILE . 15.0 t -49.69 -39.89 14.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.8 HD12 ' HA ' ' A' ' 5' ' ' GLN . 3.4 mt -52.75 -48.43 66.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -66.61 -42.21 87.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.113 . . . . 0.0 109.599 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.549 ' O ' HG22 ' A' ' 14' ' ' VAL . 60.3 mt -57.71 -60.51 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.577 1.173 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.607 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -56.88 -18.38 7.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.02 -56.36 9.24 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.519 1.137 . . . . 0.0 110.316 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 16' ' ' SER . 82.5 t -56.84 -68.22 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.454 1.096 . . . . 0.0 109.254 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.549 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.34 -65.88 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 6.9 mt -52.4 -42.61 38.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.135 . . . . 0.0 109.289 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.456 ' N ' ' O ' ' A' ' 13' ' ' VAL . 5.2 m -64.46 -19.12 65.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.066 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.488 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.6 t80 -101.96 -21.88 14.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.458 1.099 . . . . 0.0 110.983 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' VAL . 13.8 m-85 -86.22 -49.03 8.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.105 . . . . 0.0 110.979 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.57 HD11 ' CZ ' ' A' ' 23' ' ' PHE . 0.1 OUTLIER -49.0 -44.52 41.31 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.47 1.106 . . . . 0.0 109.333 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 7.0 mtm -60.97 -12.14 10.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 110.983 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.615 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -102.14 -38.57 7.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 0.0 109.255 -179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt -61.97 -56.01 20.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.343 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.57 ' CZ ' HD11 ' A' ' 19' ' ' LEU . 5.5 m-30 -67.21 -7.12 21.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 111.011 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.49 -33.33 10.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.555 1.16 . . . . 0.0 110.976 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.448 HG23 ' O ' ' A' ' 21' ' ' LEU . 14.7 p -85.9 -40.53 15.83 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.541 1.15 . . . . 0.0 110.331 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -81.57 8.19 10.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 111.0 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.403 ' CG ' ' O ' ' A' ' 23' ' ' PHE . 1.7 m-80 -116.12 -53.67 2.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.4 ' CB ' ' O ' ' A' ' 27' ' ' ASN . 8.7 tttt 81.99 -51.4 0.23 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 109.295 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER 59.33 22.04 10.37 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 109.577 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.0 mt -40.88 -32.3 0.22 Allowed 'General case' 0 C--N 1.323 -0.568 0 O-C-N 124.516 1.135 . . . . 0.0 109.25 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.484 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.7 mm? -44.45 -35.04 2.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.461 1.101 . . . . 0.0 109.297 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.681 ' HA ' HD12 ' A' ' 8' ' ' LEU . 26.6 tp60 -36.5 -31.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 110.286 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.489 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 4.4 t -97.07 -51.07 4.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.557 1.161 . . . . 0.0 110.381 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.691 HG12 HD13 ' A' ' 11' ' ' ILE . 18.9 t -45.61 -39.86 2.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.573 1.17 . . . . 0.0 109.301 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.681 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.7 mt -51.07 -49.22 61.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.344 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -68.48 -28.47 67.06 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.453 1.096 . . . . 0.0 109.559 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.548 ' O ' HG22 ' A' ' 14' ' ' VAL . 40.6 mm -68.39 -60.47 2.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.691 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -57.65 -17.76 8.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -68.16 -56.46 8.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.351 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.458 ' O ' ' N ' ' A' ' 16' ' ' SER . 97.2 t -56.74 -68.38 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.15 . . . . 0.0 109.339 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.548 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.14 -65.9 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.083 . . . . 0.0 109.304 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -51.61 -43.43 32.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 109.231 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.458 ' N ' ' O ' ' A' ' 13' ' ' VAL . 30.7 t -63.59 -21.7 66.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 0.0 109.977 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.494 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -98.47 -21.86 16.33 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.457 1.098 . . . . 0.0 110.986 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.9 m-85 -86.37 -52.73 5.43 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.151 . . . . 0.0 110.988 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -46.99 -39.24 12.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.486 ' O ' ' CG ' ' A' ' 24' ' ' MET . 16.0 ttm -56.03 -16.7 5.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.09 . . . . 0.0 110.985 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.418 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -112.08 -26.16 8.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 109.314 -179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mm -65.98 -59.92 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.083 . . . . 0.0 109.268 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.511 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -81.73 16.29 1.85 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 111.015 -179.957 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.486 ' CG ' ' O ' ' A' ' 20' ' ' MET . 9.8 mtt -125.97 -64.78 1.03 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 111.036 -179.938 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 60.4 m -51.86 -30.68 24.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.366 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -82.53 8.82 10.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 111.007 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -55.95 -38.19 70.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.247 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.7 mttt -54.33 -66.01 0.47 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 -179.902 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.155 . . . . 0.0 109.299 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . 0.501 ' O ' ' CB ' ' A' ' 5' ' ' GLN . 0.0 OUTLIER -127.07 89.72 3.03 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.577 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.667 HD13 ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -46.24 -46.66 17.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.294 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.489 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.8 mm? -47.92 -33.06 7.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.115 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.669 ' HA ' HD12 ' A' ' 8' ' ' LEU . 3.7 tm0? -36.57 -31.32 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.291 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 4' ' ' LEU . 4.7 t -97.11 -51.07 4.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 0.0 110.348 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.714 HG12 HD13 ' A' ' 11' ' ' ILE . 21.3 t -45.44 -39.29 2.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.417 1.073 . . . . 0.0 109.249 -179.918 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.669 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.6 mt -52.51 -48.68 65.85 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -69.29 -27.3 65.28 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.61 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.583 ' O ' HG22 ' A' ' 14' ' ' VAL . 85.8 mt -69.93 -60.49 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.714 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -55.92 -19.31 6.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.324 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -69.17 -51.89 33.53 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.346 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.452 ' O ' ' N ' ' A' ' 17' ' ' TYR . 61.9 t -61.09 -67.67 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 109.285 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.583 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.73 -64.94 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -52.76 -42.46 42.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.236 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 13' ' ' VAL . 29.5 t -64.86 -20.42 66.41 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.508 1.13 . . . . 0.0 109.999 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.491 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -99.44 -22.24 15.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.997 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.443 ' N ' ' O ' ' A' ' 14' ' ' VAL . 3.6 m-85 -84.26 -52.91 5.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.53 1.144 . . . . 0.0 110.999 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.53 HD12 ' HB2' ' A' ' 23' ' ' PHE . 0.1 OUTLIER -45.29 -46.59 12.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 19.8 ttt -47.41 -23.24 0.56 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 111.039 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.53 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -100.14 -38.37 8.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.306 179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt -63.58 -54.25 34.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.53 ' HB2' HD12 ' A' ' 19' ' ' LEU . 1.0 OUTLIER -67.82 -5.92 18.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 111.003 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -101.45 -56.81 2.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.54 1.15 . . . . 0.0 110.98 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.434 HG23 ' O ' ' A' ' 21' ' ' LEU . 17.3 p -54.38 -41.38 69.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 110.408 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -81.94 8.07 11.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 110.967 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -114.65 -43.52 3.15 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.36 -44.99 96.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.5 ttpp . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 109.268 -179.977 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.6 tttm . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -129.9 21.91 5.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 109.585 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.1 mt -40.91 -33.86 0.35 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.353 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.481 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.8 mm? -43.67 -34.33 1.45 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.253 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.669 ' HA ' HD12 ' A' ' 8' ' ' LEU . 9.0 tt0 -36.93 -31.0 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.606 1.191 . . . . 0.0 110.376 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.485 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 5.1 t -97.21 -51.23 4.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 0.0 110.384 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.726 HG12 HD13 ' A' ' 11' ' ' ILE . 20.6 t -45.21 -39.92 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.669 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.6 mt -51.74 -48.82 63.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 21.8 m-70 -69.59 -36.77 76.55 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 109.642 179.906 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.556 ' O ' HG22 ' A' ' 14' ' ' VAL . 47.6 mm -62.3 -60.65 2.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.105 . . . . 0.0 109.293 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.726 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -58.28 -16.97 8.41 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -69.08 -54.72 13.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.291 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.462 ' O ' ' C ' ' A' ' 14' ' ' VAL . 95.5 t -58.74 -68.45 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.498 1.124 . . . . 0.0 109.334 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.556 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -35.5 -63.87 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 0.0 109.277 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 9.8 mt -47.53 -48.13 10.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.27 -179.941 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -58.91 -27.86 65.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.042 179.904 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.518 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.1 t80 -92.35 -19.92 21.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 111.009 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' VAL . 12.1 m-85 -90.18 -44.75 9.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.547 1.154 . . . . 0.0 111.067 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -50.97 -39.09 54.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.437 1.086 . . . . 0.0 109.301 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.4 ptt? -71.28 -2.56 16.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 111.01 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.501 ' O ' ' CB ' ' A' ' 25' ' ' THR . 70.4 mt -112.39 -30.86 7.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.445 1.091 . . . . 0.0 109.257 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.548 ' O ' ' CG ' ' A' ' 26' ' ' TYR . 1.3 mm -57.2 -77.57 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.593 1.183 . . . . 0.0 109.339 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . . . . . . . . . 36.4 m-85 -54.01 -48.06 70.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.599 1.187 . . . . 0.0 111.016 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.439 ' O ' ' CB ' ' A' ' 27' ' ' ASN . 0.4 OUTLIER -54.01 -69.58 0.12 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 1.146 . . . . 0.0 110.943 -179.937 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.501 ' CB ' ' O ' ' A' ' 21' ' ' LEU . 14.4 m -51.08 -33.89 27.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.095 . . . . 0.0 110.461 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.548 ' CG ' ' O ' ' A' ' 22' ' ' ILE . 7.7 m-30 -80.04 6.7 10.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 111.038 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.439 ' CB ' ' O ' ' A' ' 24' ' ' MET . 24.8 p-10 -61.78 -47.65 84.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.436 ' N ' ' OD1' ' A' ' 27' ' ' ASN . 3.8 mtmt 40.15 77.96 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.514 ' CD ' ' C ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.44 1.088 . . . . 0.0 109.305 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 69.77 22.14 6.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 109.653 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.613 ' H ' HD22 ' A' ' 3' ' ' LEU . 0.1 OUTLIER -39.93 -37.7 0.6 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.465 ' O ' ' N ' ' A' ' 6' ' ' THR . 4.1 mm? -40.11 -32.54 0.18 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.316 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.921 ' HA ' HD23 ' A' ' 8' ' ' LEU . 2.0 tt0 -37.91 -30.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.256 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.482 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.8 t -84.88 -53.55 5.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 110.373 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.549 ' CG1' HD13 ' A' ' 11' ' ' ILE . 6.6 t -57.62 -37.88 61.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.214 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.921 HD23 ' HA ' ' A' ' 5' ' ' GLN . 0.2 OUTLIER -64.19 -26.4 68.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.273 -179.937 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 3.2 t60 -91.9 -36.85 13.24 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.578 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.57 ' O ' HG22 ' A' ' 14' ' ' VAL . 95.8 mt -67.41 -56.82 11.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.549 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -59.2 -17.28 11.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -68.81 -53.78 19.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.449 1.093 . . . . 0.0 110.301 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 17' ' ' TYR . 84.1 t -59.3 -68.12 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.453 1.096 . . . . 0.0 109.284 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.57 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.41 -64.93 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.336 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.2 mt -52.41 -43.36 40.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.29 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.5 t -64.33 -20.03 65.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.122 . . . . 0.0 110.077 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.487 ' CD1' ' O ' ' A' ' 17' ' ' TYR . 2.5 t80 -100.0 -21.61 15.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 111.01 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' VAL . 18.9 m-85 -85.0 -52.5 5.93 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 0.0 110.959 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.487 HD12 ' HB2' ' A' ' 23' ' ' PHE . 0.0 OUTLIER -45.9 -46.24 15.81 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.333 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.6 mtp -48.4 -22.61 0.74 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 111.033 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 1.046 ' O ' HG23 ' A' ' 25' ' ' THR . 0.3 OUTLIER -99.67 -39.86 8.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.289 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 mt -61.67 -54.2 38.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.449 1.093 . . . . 0.0 109.263 179.927 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.487 ' HB2' HD12 ' A' ' 19' ' ' LEU . 1.0 OUTLIER -67.11 -6.56 18.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 110.962 -179.942 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -97.92 -52.55 3.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.979 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 1.046 HG23 ' O ' ' A' ' 21' ' ' LEU . 66.2 p -49.19 -48.78 44.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 110.341 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -81.39 8.55 9.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 111.002 -179.905 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.441 ' ND2' ' O ' ' A' ' 23' ' ' PHE . 2.3 m-80 -125.11 33.93 5.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.416 1.072 . . . . 0.0 109.299 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.9 -33.67 37.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 10.9 mttm . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.974 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 45.71 93.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.477 1.11 . . . . 0.0 109.637 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.422 ' H ' HD12 ' A' ' 3' ' ' LEU . 2.7 mp -91.35 -54.79 3.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.344 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 6' ' ' THR . 1.3 mm? -104.59 -46.62 4.3 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.47 1.106 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.411 ' C ' ' O ' ' A' ' 4' ' ' LEU . 7.3 mt-30 -37.51 -31.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 110.331 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.515 HG23 ' N ' ' A' ' 7' ' ' VAL . 13.0 t -78.32 -54.21 6.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.558 1.162 . . . . 0.0 110.436 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.655 ' CG1' HD13 ' A' ' 11' ' ' ILE . 16.9 t -48.59 -35.13 6.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.555 1.159 . . . . 0.0 109.354 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.96 -35.14 77.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.584 1.177 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.448 ' N ' ' O ' ' A' ' 6' ' ' THR . 71.1 t60 -84.11 -38.05 21.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.554 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.551 ' O ' HG22 ' A' ' 14' ' ' VAL . 78.8 mt -64.37 -59.28 4.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.528 1.142 . . . . 0.0 109.253 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.655 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -57.82 -17.6 8.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 109.268 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -68.16 -57.04 6.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 0.0 110.332 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.455 ' O ' ' C ' ' A' ' 14' ' ' VAL . 96.7 t -56.15 -68.37 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.222 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.551 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.1 OUTLIER -36.2 -65.99 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.469 1.106 . . . . 0.0 109.319 -179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.1 mt -51.68 -43.45 33.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.239 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 30.4 t -63.46 -21.52 66.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 0.0 109.959 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.492 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -99.06 -21.62 16.11 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.513 1.133 . . . . 0.0 111.023 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' VAL . 12.8 m-85 -87.34 -52.38 5.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 111.057 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -43.0 -47.37 5.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.8 ttt -48.09 -35.29 11.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.551 1.157 . . . . 0.0 111.063 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.66 ' O ' HG23 ' A' ' 25' ' ' THR . 0.2 OUTLIER -88.83 -29.92 19.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.246 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.427 ' O ' ' C ' ' A' ' 23' ' ' PHE . 1.3 mm -65.38 -74.34 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.537 1.148 . . . . 0.0 109.357 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.459 ' O ' ' ND2' ' A' ' 27' ' ' ASN . 1.3 t80 -35.55 -48.63 0.52 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.459 1.1 . . . . 0.0 110.957 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.49 -62.61 1.75 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.176 . . . . 0.0 111.005 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.66 HG23 ' O ' ' A' ' 21' ' ' LEU . 18.5 p -50.59 -40.25 52.05 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.441 1.088 . . . . 0.0 110.381 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.8 m-30 -77.35 3.61 12.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.132 . . . . 0.0 110.989 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.517 ' O ' ' CB ' ' A' ' 28' ' ' LYS . 1.6 m-80 -119.88 -60.63 1.69 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.517 ' CB ' ' O ' ' A' ' 27' ' ' ASN . 0.0 OUTLIER 90.07 -31.14 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.6 1.187 . . . . 0.0 109.375 -179.946 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.8 tttt . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 0.0 109.315 179.996 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . 0.516 ' O ' ' CB ' ' A' ' 5' ' ' GLN . 0.0 OUTLIER 75.76 22.47 1.51 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.616 -179.964 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.66 HD13 ' N ' ' A' ' 3' ' ' LEU . 0.1 OUTLIER -47.66 -76.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.485 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.2 mm? -39.47 -43.21 1.22 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.45 1.094 . . . . 0.0 109.372 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.683 ' HA ' HD12 ' A' ' 8' ' ' LEU . 7.1 tp60 -35.29 -33.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.335 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.485 ' N ' ' O ' ' A' ' 4' ' ' LEU . 1.9 t -97.15 -48.22 5.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 0.0 110.383 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.779 HG12 HD13 ' A' ' 11' ' ' ILE . 13.2 t -48.38 -39.46 9.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.573 1.171 . . . . 0.0 109.287 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.683 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.6 mt -51.23 -49.36 61.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 109.287 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 6.4 t-80 -64.91 -31.11 72.18 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 0.0 109.627 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.582 ' O ' HG22 ' A' ' 14' ' ' VAL . 62.1 mt -68.23 -59.88 3.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.779 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -54.87 -19.81 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 109.302 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.52 -53.73 21.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.504 1.127 . . . . 0.0 110.285 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.449 ' O ' ' N ' ' A' ' 17' ' ' TYR . 92.0 t -59.42 -67.98 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.582 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.61 -65.53 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 8.6 mt -52.02 -42.84 35.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.466 1.104 . . . . 0.0 109.346 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 4.5 m -63.71 -22.74 67.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.006 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.498 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.4 t80 -97.08 -22.31 16.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.452 1.095 . . . . 0.0 111.015 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.453 ' O ' ' N ' ' A' ' 21' ' ' LEU . 21.9 m-85 -87.0 -53.8 4.68 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.448 1.092 . . . . 0.0 111.001 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 18' ' ' PHE . 0.0 OUTLIER -40.5 -48.2 2.77 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.48 1.112 . . . . 0.0 109.266 -179.918 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.1 mtt -44.83 -39.94 5.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.748 ' O ' HG23 ' A' ' 25' ' ' THR . 10.3 mt -80.27 -39.23 29.3 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.538 1.149 . . . . 0.0 109.374 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.9 mt -59.39 -50.6 79.28 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.491 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -74.12 2.13 9.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.471 1.107 . . . . 0.0 111.013 179.93 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -111.47 -29.15 7.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.459 1.099 . . . . 0.0 110.986 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.748 HG23 ' O ' ' A' ' 21' ' ' LEU . 21.4 p -76.27 -42.45 45.51 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.551 1.157 . . . . 0.0 110.401 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 5.9 m-30 -82.68 8.87 10.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.995 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -111.4 -43.11 3.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 0.0 109.326 179.901 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.6 mttt -118.73 58.46 0.84 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.451 1.095 . . . . 0.0 109.253 -179.929 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.282 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . 0.567 ' CD2' ' HG3' ' A' ' 5' ' ' GLN . 0.0 OUTLIER 75.06 23.14 1.68 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.548 1.155 . . . . 0.0 109.635 -179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.659 HD13 ' N ' ' A' ' 3' ' ' LEU . 0.1 OUTLIER -47.55 -75.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.562 HD23 ' N ' ' A' ' 4' ' ' LEU . 3.9 mt -40.4 -42.96 1.69 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.281 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.683 ' HA ' HD12 ' A' ' 8' ' ' LEU . 0.0 OUTLIER -35.3 -32.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.321 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.489 ' N ' ' O ' ' A' ' 4' ' ' LEU . 1.8 t -97.8 -47.87 5.41 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 0.0 110.436 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.751 HG12 HD13 ' A' ' 11' ' ' ILE . 11.5 t -49.13 -40.24 13.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.435 1.085 . . . . 0.0 109.287 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.683 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.8 mt -49.39 -50.07 41.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.442 1.088 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -63.18 -36.5 83.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.567 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.579 ' O ' HG22 ' A' ' 14' ' ' VAL . 24.8 mm -63.16 -60.98 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.513 1.133 . . . . 0.0 109.347 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.751 HD13 HG12 ' A' ' 7' ' ' VAL . 1.7 mp -55.85 -19.32 6.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.515 1.134 . . . . 0.0 109.304 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -68.72 -53.39 22.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.464 1.102 . . . . 0.0 110.317 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' TYR . 98.5 t -59.65 -67.74 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.579 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.65 -65.27 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.584 1.177 . . . . 0.0 109.325 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.3 mt -52.61 -42.43 40.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.267 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' VAL . 3.3 m -64.73 -20.19 66.2 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 110.036 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.487 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -100.11 -22.02 15.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.444 ' N ' ' O ' ' A' ' 14' ' ' VAL . 17.6 m-85 -84.33 -52.08 6.48 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.516 1.135 . . . . 0.0 110.939 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.493 HD12 ' HB2' ' A' ' 23' ' ' PHE . 0.0 OUTLIER -46.37 -47.15 18.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.31 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 17.1 ttp -48.42 -22.73 0.76 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 110.948 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.655 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -98.52 -40.64 8.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.514 HG22 ' CD2' ' A' ' 26' ' ' TYR . 1.1 mt -66.55 -57.21 11.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 109.273 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.493 ' HB2' HD12 ' A' ' 19' ' ' LEU . 0.4 OUTLIER -42.29 -59.46 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 111.046 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 2.3 mmt -53.66 -60.59 3.12 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.589 1.181 . . . . 0.0 110.982 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.538 HG23 ' O ' ' A' ' 21' ' ' LEU . 18.6 p -50.3 -41.44 50.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.483 1.114 . . . . 0.0 110.349 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.514 ' CD2' HG22 ' A' ' 22' ' ' ILE . 6.2 m-30 -81.05 7.05 11.76 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.584 1.178 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.444 ' ND2' ' O ' ' A' ' 23' ' ' PHE . 1.3 m-80 -115.46 -51.5 2.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.317 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.7 mtpm? -120.95 62.07 0.88 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.472 1.108 . . . . 0.0 109.251 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.455 1.097 . . . . 0.0 109.314 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.542 ' C ' ' CG ' ' A' ' 2' ' ' HIS . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.353 -0.61 . . . . 0.0 109.353 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . 0.542 ' CG ' ' C ' ' A' ' 1' ' ' LYS . 0.0 OUTLIER -166.68 89.78 0.38 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.157 . . . . 0.0 109.619 -179.982 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.675 HD13 ' N ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER -46.58 -46.22 19.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.559 1.162 . . . . 0.0 109.257 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.487 ' O ' ' N ' ' A' ' 6' ' ' THR . 3.8 mm? -48.36 -32.3 7.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.344 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.672 ' HA ' HD12 ' A' ' 8' ' ' LEU . 0.0 OUTLIER -36.85 -31.01 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.437 1.086 . . . . 0.0 110.292 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.487 ' N ' ' O ' ' A' ' 4' ' ' LEU . 4.9 t -97.43 -51.08 4.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 110.415 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.752 HG12 HD13 ' A' ' 11' ' ' ILE . 21.0 t -45.6 -40.21 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.672 HD12 ' HA ' ' A' ' 5' ' ' GLN . 1.8 mt -50.76 -49.33 58.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.446 1.091 . . . . 0.0 109.273 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 73.8 t60 -68.07 -40.0 82.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.629 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.604 ' O ' HG22 ' A' ' 14' ' ' VAL . 28.0 mm -60.21 -62.19 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.752 HD13 HG12 ' A' ' 7' ' ' VAL . 1.6 mp -54.2 -19.63 3.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.256 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -70.03 -47.9 60.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 110.298 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.522 HG13 ' CE1' ' A' ' 17' ' ' TYR . 80.0 t -66.89 -68.58 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 0.0 109.268 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.604 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -35.01 -58.99 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.289 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 5.1 mt -43.35 -52.45 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.468 ' N ' ' O ' ' A' ' 13' ' ' VAL . 0.3 OUTLIER -55.95 -34.58 65.81 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.498 1.124 . . . . 0.0 109.994 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.522 ' CE1' HG13 ' A' ' 13' ' ' VAL . 4.6 m-85 -84.07 -19.15 34.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 110.932 -179.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.496 ' CE2' ' HB ' ' A' ' 14' ' ' VAL . 5.4 m-85 -85.07 -51.08 6.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 110.909 -179.899 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.729 HD21 ' CE1' ' A' ' 23' ' ' PHE . 0.8 OUTLIER -46.7 -46.67 20.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.311 -179.936 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 16.4 ttm -54.1 -17.69 2.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.143 . . . . 0.0 110.991 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.77 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -102.39 -32.16 10.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.8 mt -66.88 -65.62 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.729 ' CE1' HD21 ' A' ' 19' ' ' LEU . 3.1 m-85 -57.99 -15.65 9.76 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 110.96 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -79.95 -35.35 37.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 111.049 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.451 HG23 ' O ' ' A' ' 21' ' ' LEU . 16.7 p -82.06 -39.86 22.85 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.562 1.164 . . . . 0.0 110.402 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.5 m-30 -78.82 5.07 12.24 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.485 1.116 . . . . 0.0 110.978 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.404 ' ND2' ' O ' ' A' ' 23' ' ' PHE . 0.2 OUTLIER -51.29 -45.14 62.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.342 -179.945 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.7 mmtt -139.82 -65.07 0.47 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.1 . . . . 0.0 109.3 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.594 1.184 . . . . 0.0 109.283 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.513 ' HB3' ' CE1' ' A' ' 2' ' ' HIS . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . 0.513 ' CE1' ' HB3' ' A' ' 1' ' ' LYS . 0.0 OUTLIER 43.42 91.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.61 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.708 ' H ' HD22 ' A' ' 3' ' ' LEU . 0.3 OUTLIER -48.06 -35.46 11.26 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.565 1.166 . . . . 0.0 109.324 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.8 HD23 ' N ' ' A' ' 4' ' ' LEU . 0.9 OUTLIER -58.62 -34.71 71.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 109.262 -179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.492 ' HA ' ' CD1' ' A' ' 8' ' ' LEU . 0.9 OUTLIER -58.43 -17.49 21.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.289 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.458 ' C ' ' N ' ' A' ' 8' ' ' LEU . 0.2 OUTLIER -86.89 -55.11 3.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.462 179.955 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.723 HG12 HD13 ' A' ' 11' ' ' ILE . 33.6 t -40.36 -29.36 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.411 0 O-C-N 124.5 1.125 . . . . 0.0 109.396 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.492 ' CD1' ' HA ' ' A' ' 5' ' ' GLN . 18.5 mt -55.23 -50.73 68.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.263 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.494 ' O ' ' CB ' ' A' ' 12' ' ' GLN . 0.2 OUTLIER -65.9 -50.14 65.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.538 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.579 ' O ' HG22 ' A' ' 14' ' ' VAL . 37.7 mm -50.23 -63.83 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.292 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.723 HD13 HG12 ' A' ' 7' ' ' VAL . 1.6 mp -53.93 -20.77 4.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 109.241 -179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.494 ' CB ' ' O ' ' A' ' 9' ' ' HIS . 0.6 OUTLIER -67.73 -54.57 18.3 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 110.396 179.958 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.454 ' O ' ' N ' ' A' ' 16' ' ' SER . 90.2 t -58.65 -67.86 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.413 1.07 . . . . 0.0 109.351 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.579 HG22 ' O ' ' A' ' 10' ' ' ILE . 0.0 OUTLIER -36.7 -65.5 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.404 1.065 . . . . 0.0 109.271 179.947 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 7.0 mt -52.33 -42.28 37.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.437 1.085 . . . . 0.0 109.302 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.454 ' N ' ' O ' ' A' ' 13' ' ' VAL . 41.6 t -64.89 -20.4 66.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.974 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.491 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.5 t80 -99.49 -22.52 15.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 111.058 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.433 ' N ' ' O ' ' A' ' 14' ' ' VAL . 11.5 m-85 -83.85 -52.21 6.56 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.612 ' C ' HD13 ' A' ' 19' ' ' LEU . 0.9 OUTLIER -46.08 -47.08 17.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.449 1.093 . . . . 0.0 109.342 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.44 ' N ' HD13 ' A' ' 19' ' ' LEU . 4.9 ttp -49.35 -21.81 0.96 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 111.046 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.526 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -99.14 -38.57 8.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.264 -179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.403 ' O ' ' OG1' ' A' ' 25' ' ' THR . 1.2 mt -64.54 -56.05 18.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.459 ' HB2' ' CD2' ' A' ' 19' ' ' LEU . 0.9 OUTLIER -54.47 -49.19 70.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.548 1.155 . . . . 0.0 110.995 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -51.92 -40.7 61.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 110.957 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.403 ' OG1' ' O ' ' A' ' 22' ' ' ILE . 16.5 p -81.32 -40.55 23.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.401 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . . . . . . . . . 6.0 m-30 -81.72 8.58 9.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 111.001 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 23' ' ' PHE . 0.3 OUTLIER -56.54 -43.89 80.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.6 tttt 43.26 81.71 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.587 1.18 . . . . 0.0 109.306 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.489 1.118 . . . . 0.0 109.318 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 7.6 mttp . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -91.88 21.95 4.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 109.588 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.1 mt -42.29 -34.99 0.87 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.584 HD23 ' N ' ' A' ' 4' ' ' LEU . 3.4 mt -43.85 -31.09 0.77 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.264 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' GLN . . . . . 0.959 ' HA ' HD23 ' A' ' 8' ' ' LEU . 28.8 tt0 -37.64 -30.59 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.487 ' CG2' ' N ' ' A' ' 7' ' ' VAL . 13.1 t -84.27 -53.41 5.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 110.431 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.622 ' CG1' HD13 ' A' ' 11' ' ' ILE . 5.6 t -58.19 -39.02 71.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.277 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.959 HD23 ' HA ' ' A' ' 5' ' ' GLN . 0.1 OUTLIER -62.36 -27.62 69.19 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.458 1.099 . . . . 0.0 109.312 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -91.25 -36.28 13.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 109.663 179.931 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.55 ' O ' HG22 ' A' ' 14' ' ' VAL . 8.9 mm -68.26 -57.0 10.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.384 1.053 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.622 HD13 ' CG1' ' A' ' 7' ' ' VAL . 1.7 mp -59.03 -16.82 10.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.496 1.122 . . . . 0.0 109.38 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -68.18 -56.95 6.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.307 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.458 ' O ' ' C ' ' A' ' 14' ' ' VAL . 73.8 t -56.31 -68.47 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.554 HG12 ' CE2' ' A' ' 18' ' ' PHE . 0.1 OUTLIER -36.05 -66.14 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 0.0 109.267 -179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.4 HG13 ' O ' ' A' ' 11' ' ' ILE . 7.4 mt -51.62 -43.53 32.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.567 1.167 . . . . 0.0 109.315 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' VAL . 2.1 m -63.12 -21.82 66.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.518 1.136 . . . . 0.0 109.979 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.487 ' C ' ' CD1' ' A' ' 17' ' ' TYR . 2.4 t80 -98.95 -21.38 16.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 110.962 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' PHE . . . . . 0.554 ' CE2' HG12 ' A' ' 14' ' ' VAL . 19.4 m-85 -88.81 -52.31 5.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.543 1.152 . . . . 0.0 111.06 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.498 HD22 ' HB ' ' A' ' 22' ' ' ILE . 1.5 tm? -47.78 -34.59 8.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.493 ' O ' ' CG ' ' A' ' 24' ' ' MET . 5.4 mtt -60.18 -13.23 11.2 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 111.033 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.443 ' C ' HD12 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -113.26 -32.8 6.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.602 ' O ' ' CD1' ' A' ' 26' ' ' TYR . 1.3 mt -66.0 -53.85 33.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 109.311 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' PHE . . . . . 0.513 ' O ' ' CD1' ' A' ' 23' ' ' PHE . 1.0 OUTLIER -84.39 16.05 3.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 0.0 110.992 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' MET . . . . . 0.493 ' CG ' ' O ' ' A' ' 20' ' ' MET . 7.7 mtt -128.12 -66.56 0.85 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.148 . . . . 0.0 111.043 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' LEU . 91.8 m -52.37 -24.92 8.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.351 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' TYR . . . . . 0.602 ' CD1' ' O ' ' A' ' 22' ' ' ILE . 5.1 m-85 -81.39 2.89 26.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 110.952 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ASN . . . . . . . . . . . . . 2.0 m-80 -50.55 -63.14 1.22 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 109.251 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.6 mmtm 40.11 77.98 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 179.973 . . . . . . . . 1 1 . 1 stop_ save_