data_2ls2_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 2ls2 _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 ' 5' ' ' GLY . . . . . 0.449 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.74 -18.94 5.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 0.746 . . . . 0.0 110.309 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' MET . . . . . 0.567 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 19.2 mtt -99.36 -73.89 0.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.428 1.08 . . . . 0.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.564 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.42 -20.34 7.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.5 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.39 -33.05 76.5 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.575 1.172 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.67 -19.82 20.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 0.801 . . . . 0.0 109.337 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.567 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 7.8 m-30 -75.68 -37.82 59.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.988 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.56 -37.93 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.913 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.404 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -71.54 -56.41 5.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 88.5 t -49.5 -22.62 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.404 ' N ' ' C ' ' A' ' 13' ' ' ALA . 25.0 t80 -87.11 -51.73 5.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 111.001 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.2 tp -63.88 -49.7 71.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.25 -179.919 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -56.62 -29.15 61.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.369 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.04 -39.54 65.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 0.0 111.037 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.531 1.038 0 N-CA-C 110.954 -0.859 . . . . 0.0 110.954 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -18.62 7.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 0.785 . . . . 0.0 110.267 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -100.96 -71.61 0.7 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 111.064 179.898 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.82 -19.24 10.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -62.89 -29.19 73.4 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.458 1.099 . . . . 0.0 110.956 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.23 -19.05 24.6 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.582 0.813 . . . . 0.0 109.299 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' PHE . 8.6 t80 -73.97 -44.69 53.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.095 . . . . 0.0 111.012 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.28 -38.91 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.59 -51.67 8.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 72.4 t -54.72 -18.8 3.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' PHE . 11.3 t80 -92.7 -39.41 11.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 111.019 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -75.6 -46.67 30.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.479 ' O ' ' CD1' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -59.08 -28.13 66.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 109.214 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.4 -39.14 59.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.336 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.444 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -55.31 -18.64 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 0.736 . . . . 0.0 110.253 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 31.4 mtt -99.47 -73.54 0.62 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.586 1.179 . . . . 0.0 111.018 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.11 -20.26 9.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.327 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.487 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.34 -29.51 74.74 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.574 1.171 . . . . 0.0 110.954 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -89.79 -19.16 25.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 0.762 . . . . 0.0 109.338 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.434 ' O ' ' N ' ' A' ' 15' ' ' PHE . 5.0 t80 -73.48 -45.82 51.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.512 1.133 . . . . 0.0 110.922 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.487 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.52 -41.6 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 0.0 109.263 -179.917 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -76.85 -53.41 7.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 74.6 t -51.77 -21.06 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.301 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.434 ' N ' ' O ' ' A' ' 11' ' ' PHE . 68.8 t80 -87.03 -50.0 6.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 51.7 tp -66.48 -50.37 63.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -56.5 -28.98 61.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.19 -39.31 65.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.317 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 111.057 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 111.035 -0.826 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -57.53 -16.72 10.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.552 0.795 . . . . 0.0 110.353 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 13.8 mtm -104.62 -67.12 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.53 -16.01 33.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.49 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.26 -29.7 75.29 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.518 1.137 . . . . 0.0 111.029 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.48 -18.8 24.7 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.469 0.747 . . . . 0.0 109.367 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.417 ' O ' ' N ' ' A' ' 15' ' ' PHE . 8.8 t80 -73.2 -45.21 57.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 110.979 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.45 -42.76 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.67 -54.35 7.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.476 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 78.8 t -50.38 -22.0 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.161 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.417 ' N ' ' O ' ' A' ' 11' ' ' PHE . 58.4 t80 -84.08 -53.43 5.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 111.026 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 49.6 tp -65.36 -48.96 71.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.492 ' O ' ' CD1' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -60.61 -27.04 67.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.476 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -77.49 -30.25 52.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 111.052 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.432 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.529 0.95 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -55.98 -18.14 8.56 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.479 0.752 . . . . 0.0 110.257 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 2.0 mmt -99.26 -70.67 0.72 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.85 -22.95 27.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.234 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 5' ' ' GLY . . . -76.27 -30.75 56.51 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.53 1.144 . . . . 0.0 111.0 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.13 -19.77 23.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 0.747 . . . . 0.0 109.334 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' PHE . 6.6 t80 -75.24 -46.17 35.48 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.551 1.157 . . . . 0.0 111.043 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.423 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.22 -39.09 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 179.939 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.33 -51.51 9.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 70.7 t -54.51 -18.94 3.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.078 . . . . 0.0 109.295 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' PHE . 33.1 t80 -92.94 -40.24 10.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.11 . . . . 0.0 110.931 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.14 -46.89 39.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.249 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.495 ' O ' ' CD1' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.54 -28.48 65.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.432 1.082 . . . . 0.0 109.296 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.84 -38.61 57.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.238 -179.931 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.464 1.103 . . . . 0.0 110.993 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.4 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 111.042 -0.823 . . . . 0.0 111.042 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -54.68 -18.95 5.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 0.772 . . . . 0.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.93 -71.34 0.68 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 111.013 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -54.21 -26.14 26.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.589 1.181 . . . . 0.0 109.283 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.416 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -75.92 -31.02 56.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.15 -20.0 23.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 0.772 . . . . 0.0 109.297 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' PHE . 6.4 t80 -75.14 -46.45 34.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.416 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.19 -38.72 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.338 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.62 -51.38 9.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 69.9 t -54.81 -18.74 3.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.423 1.077 . . . . 0.0 109.269 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' PHE . 30.0 t80 -92.75 -39.67 11.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.489 1.118 . . . . 0.0 111.032 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.84 -46.92 33.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.495 ' O ' ' CD1' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.55 -28.54 65.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 -179.956 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.74 -38.41 58.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.587 1.18 . . . . 0.0 109.357 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 110.996 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.417 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.059 -0.816 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -54.78 -18.95 5.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 0.741 . . . . 0.0 110.292 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' MET . . . . . 0.571 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 38.3 mtm -99.59 -73.64 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 110.996 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.561 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.55 -20.17 7.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.422 1.077 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.498 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.45 -32.93 76.0 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.515 1.134 . . . . 0.0 110.97 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.7 -19.91 20.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.553 0.796 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.571 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 7.8 m-30 -75.44 -37.98 60.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.969 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.498 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.67 -37.86 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.348 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 15' ' ' PHE . . . -71.28 -61.28 1.83 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.409 1.068 . . . . 0.0 109.321 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.493 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 84.9 t -41.02 -28.52 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 13' ' ' ALA . 48.4 t80 -80.91 -52.34 7.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 111.037 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 57.6 tp -62.35 -43.35 99.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 109.37 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.33 -23.76 63.83 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.485 1.116 . . . . 0.0 109.349 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -84.25 -17.69 38.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 109.247 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.418 1.074 . . . . 0.0 110.995 -179.921 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 -53.79 -19.68 4.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 0.752 . . . . 0.0 110.274 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -94.56 -73.94 0.56 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 111.057 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.71 -28.05 20.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.308 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.417 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -73.92 -30.48 61.35 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.06 -19.72 24.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.763 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.438 ' O ' ' N ' ' A' ' 15' ' ' PHE . 4.1 t80 -75.11 -46.83 31.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.94 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.417 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.9 -38.77 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.105 . . . . 0.0 109.257 -179.954 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.61 -51.38 9.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 70.5 t -54.62 -18.9 3.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 11' ' ' PHE . 68.3 t80 -92.78 -39.58 11.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 111.016 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -75.06 -46.53 34.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.242 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.498 ' O ' ' CD1' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.83 -28.57 66.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.53 -38.95 58.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.531 1.071 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -56.23 -17.74 8.37 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.549 0.793 . . . . 0.0 110.352 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 40.6 mtt -101.98 -70.58 0.74 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 111.028 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.42 -18.11 16.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.496 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.35 -29.86 75.82 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.528 1.143 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.0 -19.24 24.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 0.761 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.405 ' O ' ' C ' ' A' ' 12' ' ' VAL . 8.2 t80 -72.88 -45.7 56.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.974 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.27 -43.5 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 109.321 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.406 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.64 -55.92 5.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 109.318 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.483 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 52.9 t -46.86 -24.24 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.406 ' N ' ' C ' ' A' ' 13' ' ' ALA . 22.1 t80 -86.43 -47.23 9.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 110.97 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.09 -41.32 86.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.2 -22.56 61.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 109.354 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.483 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -85.02 -17.26 38.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.181 . . . . 0.0 109.327 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 110.95 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.529 0.96 0 N-CA-C 111.037 -0.825 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -19.7 6.74 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 0.78 . . . . 0.0 110.299 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -98.89 -73.94 0.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -54.07 -20.59 6.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 109.347 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.42 -29.7 75.37 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 0.0 111.046 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -89.73 -19.26 24.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 0.76 . . . . 0.0 109.294 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.403 ' O ' ' C ' ' A' ' 12' ' ' VAL . 9.1 t80 -73.26 -45.92 52.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 0.0 110.963 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.4 -43.21 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.518 1.136 . . . . 0.0 109.319 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.88 -55.69 5.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.399 1.062 . . . . 0.0 109.267 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.484 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 53.2 t -47.09 -24.11 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 31.4 t80 -86.52 -47.33 9.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 111.032 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -67.03 -41.23 86.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -22.56 61.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.484 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -85.03 -17.16 38.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.932 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.529 0.942 0 N-CA-C 111.031 -0.827 . . . . 0.0 111.031 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.22 -21.57 2.15 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 0.752 . . . . 0.0 110.285 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 29.6 mtt -100.5 -70.72 0.73 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 110.958 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -51.42 -22.35 2.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.122 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -56.11 -28.49 54.11 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.549 1.155 . . . . 0.0 111.014 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.67 -18.0 22.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 109.291 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -77.3 -37.15 53.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.4 OUTLIER -46.3 -38.27 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.404 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -74.91 -51.6 13.38 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 88.7 t -51.02 -21.18 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.404 ' N ' ' C ' ' A' ' 13' ' ' ALA . 12.9 t80 -87.93 -51.99 5.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 58.4 tp -62.84 -49.69 73.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.285 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -56.62 -29.19 61.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.17 -39.31 65.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.294 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.435 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -57.92 -16.65 12.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.447 0.733 . . . . 0.0 110.337 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 5.2 mtt -104.69 -66.67 0.95 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 111.02 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.84 -16.17 38.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.33 -29.55 74.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.523 1.14 . . . . 0.0 110.967 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.48 -18.99 24.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 0.769 . . . . 0.0 109.323 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' VAL . 6.3 t80 -73.01 -45.24 58.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.974 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.33 -43.3 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.69 -56.03 5.51 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.482 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 53.5 t -47.02 -24.18 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 39.0 t80 -86.48 -46.75 9.9 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.539 1.15 . . . . 0.0 111.039 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.38 -41.67 84.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.336 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.1 pp -71.92 -22.66 61.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.482 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -85.29 -17.02 38.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.993 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 -54.8 -18.89 5.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.753 . . . . 0.0 110.329 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' MET . . . . . 0.561 ' HG3' ' CZ ' ' A' ' 11' ' ' PHE . 0.0 OUTLIER -97.47 -79.17 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.98 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.538 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -50.72 -22.9 2.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.405 1.065 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.496 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -55.87 -30.68 57.33 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.545 1.153 . . . . 0.0 111.025 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -94.22 -18.45 21.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 0.759 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.561 ' CZ ' ' HG3' ' A' ' 7' ' ' MET . 10.3 m-30 -74.82 -38.25 62.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.984 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.2 OUTLIER -44.39 -38.76 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.0 -54.89 8.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 93.9 t -50.02 -22.16 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.305 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 81.9 t80 -87.06 -51.63 5.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.5 tp -64.09 -49.7 71.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.389 1.056 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -56.87 -29.06 62.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 0.0 109.351 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.0 -39.4 66.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.323 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 110.973 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.939 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 13.5 tt0 -81.84 -14.17 56.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 0.758 . . . . 0.0 110.27 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' MET . . . . . 0.597 ' O ' ' CD1' ' A' ' 11' ' ' PHE . 34.9 mtt -96.58 -78.87 0.46 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 111.016 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.557 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -53.43 -32.03 47.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.502 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.2 -32.78 85.29 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.506 1.129 . . . . 0.0 110.99 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -92.24 -20.19 21.42 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 0.785 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 7' ' ' MET . 9.2 m-30 -73.98 -41.45 61.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.583 1.177 . . . . 0.0 110.946 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.502 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.2 OUTLIER -43.22 -37.24 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 -179.926 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.433 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.27 -60.23 2.33 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.498 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 77.4 t -41.93 -27.7 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.433 ' N ' ' C ' ' A' ' 13' ' ' ALA . 34.0 m-85 -80.7 -55.76 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.019 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.48 -42.27 98.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.81 -22.58 62.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -74.42 -33.29 62.94 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.493 1.12 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 111.064 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 111.063 -0.815 . . . . 0.0 111.063 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.23 -17.07 9.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 0.801 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' MET . . . . . 0.558 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 14.8 mtt -101.45 -73.68 0.64 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.915 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.569 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.16 -20.83 7.42 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.44 1.087 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.499 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.23 -33.1 77.29 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.533 1.146 . . . . 0.0 111.045 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.44 -19.93 20.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 0.748 . . . . 0.0 109.311 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.569 ' CD2' ' HA ' ' A' ' 8' ' ' ALA . 8.1 m-30 -74.93 -38.97 61.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.98 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -44.66 -38.32 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.365 179.976 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.405 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -71.39 -56.32 6.21 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.423 1.077 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 90.1 t -49.35 -22.77 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.405 ' N ' ' C ' ' A' ' 13' ' ' ALA . 10.6 t80 -87.11 -51.59 5.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.7 tp -63.83 -49.38 73.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.367 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -57.34 -29.08 63.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.241 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.44 -38.02 65.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 111.002 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.973 0 N-CA-C 110.95 -0.86 . . . . 0.0 110.95 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 13.3 mm-40 -52.46 -20.63 3.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 0.738 . . . . 0.0 110.249 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' MET . . . . . 0.429 ' O ' ' N ' ' A' ' 10' ' ' ALA . 0.5 OUTLIER -94.31 -81.36 0.38 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 111.065 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.11 -23.37 2.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.36 179.941 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.478 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -78.62 -32.3 42.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.541 1.151 . . . . 0.0 110.998 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 7' ' ' MET . . . -91.89 -21.04 20.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 0.742 . . . . 0.0 109.35 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 -77.57 -39.72 44.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.386 1.053 . . . . 0.0 111.038 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.478 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.14 -38.66 2.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.342 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.12 -50.48 16.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.7 t -51.61 -21.02 1.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -88.34 -50.81 6.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.578 1.174 . . . . 0.0 111.035 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 51.7 tp -63.96 -50.43 68.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.423 1.077 . . . . 0.0 109.299 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.93 -29.76 57.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.14 -48.93 31.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 -179.94 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -52.86 -20.3 3.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 0.779 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' MET . . . . . 0.41 ' O ' ' N ' ' A' ' 10' ' ' ALA . 5.1 mtm -94.49 -80.68 0.4 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.88 -22.76 2.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.478 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -79.0 -32.52 39.59 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.552 1.158 . . . . 0.0 111.008 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.41 ' N ' ' O ' ' A' ' 7' ' ' MET . . . -92.23 -21.02 20.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 109.349 179.92 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -78.09 -38.39 44.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.409 1.068 . . . . 0.0 110.994 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.478 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.5 OUTLIER -46.63 -37.86 3.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.591 1.182 . . . . 0.0 109.307 -179.952 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.402 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -75.74 -50.58 14.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 80.3 t -51.69 -20.81 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 109.281 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.402 ' N ' ' C ' ' A' ' 13' ' ' ALA . 11.9 t80 -88.26 -51.55 5.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.416 1.073 . . . . 0.0 110.983 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 52.6 tp -63.08 -50.26 71.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 109.284 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.492 ' O ' ' CD1' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -55.85 -29.23 59.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 109.307 -179.943 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.86 -38.71 61.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.559 1.162 . . . . 0.0 109.252 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 111.065 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 110.993 -0.843 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.67 -17.63 9.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.537 0.786 . . . . 0.0 110.267 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 5.9 mtt -102.79 -69.3 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 111.044 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.38 -17.44 20.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.308 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.494 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.38 -29.74 75.46 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.494 1.121 . . . . 0.0 111.009 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.14 -19.01 24.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 0.741 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' VAL . 5.0 t80 -73.2 -45.47 56.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.969 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.0 OUTLIER -40.31 -43.37 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.273 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.415 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.14 -56.91 4.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.487 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 55.0 t -45.69 -25.2 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.415 ' N ' ' C ' ' A' ' 13' ' ' ALA . 50.5 t80 -84.38 -50.03 8.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 110.97 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.3 tp -65.35 -40.77 94.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.95 -23.05 61.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -85.02 -17.32 37.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.6 mmt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.957 -179.95 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.444 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.529 0.951 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -52.83 -20.32 3.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.75 . . . . 0.0 110.277 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -94.35 -80.76 0.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 110.999 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.84 -22.88 2.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.475 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -78.84 -32.22 41.38 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.442 1.089 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -92.28 -20.73 20.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 0.764 . . . . 0.0 109.297 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.5 m-85 -78.62 -38.21 40.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.475 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.5 OUTLIER -46.81 -37.95 3.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.275 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.64 -51.01 13.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 74.5 t -50.73 -21.47 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.221 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 40.0 t80 -89.01 -49.81 6.54 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.555 1.159 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -64.65 -45.89 84.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.078 . . . . 0.0 109.346 179.92 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -61.53 -27.5 68.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.507 1.129 . . . . 0.0 109.357 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.09 -39.12 66.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 109.31 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 111.042 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.057 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -51.7 -21.34 2.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 0.801 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 36.3 mtt -101.85 -69.07 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 111.002 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.04 -21.92 3.59 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.419 1.074 . . . . 0.0 109.298 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -56.47 -28.58 55.91 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.7 -18.32 22.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 0.759 . . . . 0.0 109.358 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -76.45 -37.97 56.16 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 111.021 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.14 -39.26 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.332 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.444 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.65 -57.1 4.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.491 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 73.4 t -42.97 -26.95 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.093 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' PHE . . . . . 0.444 ' N ' ' C ' ' A' ' 13' ' ' ALA . 60.4 t80 -82.69 -57.01 3.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 111.02 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 49.6 tp -59.04 -41.19 87.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.231 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.25 -23.47 62.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.36 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.491 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -84.35 -17.54 39.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.358 179.933 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.033 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 11.8 m-80 -124.08 74.11 1.27 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 3.4 m -150.4 82.93 1.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 110.421 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.17 -33.17 6.31 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.449 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -46.0 -31.23 4.18 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.427 1.079 . . . . 0.0 110.98 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.74 -18.94 5.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 0.746 . . . . 0.0 110.309 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.567 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 19.2 mtt -99.36 -73.89 0.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.428 1.08 . . . . 0.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.564 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.42 -20.34 7.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.5 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.39 -33.05 76.5 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.575 1.172 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.67 -19.82 20.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 0.801 . . . . 0.0 109.337 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.567 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 7.8 m-30 -75.68 -37.82 59.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.988 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.56 -37.93 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.913 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.404 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -71.54 -56.41 5.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 88.5 t -49.5 -22.62 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.404 ' N ' ' C ' ' A' ' 13' ' ' ALA . 25.0 t80 -87.11 -51.73 5.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 111.001 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.2 tp -63.88 -49.7 71.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.25 -179.919 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.43 HD12 ' CE1' ' A' ' 21' ' ' TYR . 0.1 OUTLIER -56.62 -29.15 61.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.369 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.424 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.04 -39.54 65.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.45 -0.11 40.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 0.0 111.037 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.465 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.7 t80 -90.7 -24.48 20.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 111.031 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.43 ' CE1' HD12 ' A' ' 17' ' ' LEU . 36.5 m-85 -50.71 -70.5 0.08 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.135 . . . . 0.0 110.948 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -139.91 14.53 2.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.145 . . . . 0.0 110.3 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -59.62 -56.87 22.52 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.512 1.132 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.414 HD12 ' N ' ' A' ' 25' ' ' LYS . 4.0 pp -42.45 -51.78 4.88 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.462 0.743 . . . . 0.0 109.252 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.414 ' N ' HD12 ' A' ' 24' ' ' LEU . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.251 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 2' ' ' ASN . 0.6 OUTLIER . . . . . 0 N--CA 1.455 -0.222 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.417 ' CB ' ' O ' ' A' ' 1' ' ' LYS . 19.3 t-20 75.93 155.95 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 109.261 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 46.9 p 45.9 72.75 0.2 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 110.414 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -109.25 -31.04 7.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -76.84 -30.06 56.49 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.495 1.122 . . . . 0.0 110.954 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -18.62 7.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 0.785 . . . . 0.0 110.267 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -100.96 -71.61 0.7 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 111.064 179.898 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.82 -19.24 10.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -62.89 -29.19 73.4 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.458 1.099 . . . . 0.0 110.956 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.23 -19.05 24.6 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.582 0.813 . . . . 0.0 109.299 -179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' PHE . 8.6 t80 -73.97 -44.69 53.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.095 . . . . 0.0 111.012 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.28 -38.91 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.59 -51.67 8.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 72.4 t -54.72 -18.8 3.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.274 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' PHE . 11.3 t80 -92.7 -39.41 11.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 111.019 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -75.6 -46.67 30.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.479 ' O ' ' CD1' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -59.08 -28.13 66.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 109.214 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.595 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -75.4 -39.14 59.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.336 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.12 -0.01 53.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.412 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 5.0 t80 -94.54 -52.29 4.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 110.982 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.595 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 3.9 p90 -67.08 -40.66 87.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 111.02 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.564 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 0.0 OUTLIER -70.06 -47.15 63.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.574 1.171 . . . . 0.0 110.289 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -42.26 -55.41 4.34 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.504 1.128 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.493 ' O ' ' CE ' ' A' ' 25' ' ' LYS . 0.4 OUTLIER -41.04 148.62 0.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 0.763 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.493 ' CE ' ' O ' ' A' ' 24' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.499 1.124 . . . . 0.0 109.236 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.8 tttt . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.406 ' H ' ' ND2' ' A' ' 2' ' ' ASN . 3.2 p30 -100.1 107.9 19.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.237 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 11.4 p 38.69 68.64 0.32 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 110.422 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.62 -33.25 7.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.344 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.444 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -76.01 -33.27 50.73 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.586 1.179 . . . . 0.0 110.967 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -55.31 -18.64 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 0.736 . . . . 0.0 110.253 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 31.4 mtt -99.47 -73.54 0.62 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.586 1.179 . . . . 0.0 111.018 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.11 -20.26 9.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.327 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.487 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.34 -29.51 74.74 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.574 1.171 . . . . 0.0 110.954 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -89.79 -19.16 25.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 0.762 . . . . 0.0 109.338 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.434 ' O ' ' N ' ' A' ' 15' ' ' PHE . 5.0 t80 -73.48 -45.82 51.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.512 1.133 . . . . 0.0 110.922 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.487 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.52 -41.6 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 0.0 109.263 -179.917 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -76.85 -53.41 7.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 74.6 t -51.77 -21.06 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.301 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.434 ' N ' ' O ' ' A' ' 11' ' ' PHE . 68.8 t80 -87.03 -50.0 6.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 51.7 tp -66.48 -50.37 63.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.428 HD13 ' CE1' ' A' ' 21' ' ' TYR . 0.1 OUTLIER -56.5 -28.98 61.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.424 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.19 -39.31 65.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.317 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.59 -0.14 40.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 111.057 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.465 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.8 t80 -90.7 -24.46 20.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.428 ' CE1' HD13 ' A' ' 17' ' ' LEU . 37.1 m-85 -50.83 -56.45 12.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 111.057 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.22 -27.64 69.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 110.305 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -47.01 -32.08 6.07 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.527 1.142 . . . . 0.0 110.968 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.18 -163.65 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 0.769 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 14.4 p-10 -44.13 121.6 2.57 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.085 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 12.0 p 39.08 62.82 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.452 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -74.4 -33.58 63.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -69.35 -24.3 76.1 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.559 1.162 . . . . 0.0 111.035 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -57.53 -16.72 10.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.552 0.795 . . . . 0.0 110.353 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 13.8 mtm -104.62 -67.12 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.53 -16.01 33.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.49 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.26 -29.7 75.29 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.518 1.137 . . . . 0.0 111.029 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.48 -18.8 24.7 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.469 0.747 . . . . 0.0 109.367 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.417 ' O ' ' N ' ' A' ' 15' ' ' PHE . 8.8 t80 -73.2 -45.21 57.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 110.979 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.45 -42.76 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.67 -54.35 7.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.476 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 78.8 t -50.38 -22.0 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.161 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.417 ' N ' ' O ' ' A' ' 11' ' ' PHE . 58.4 t80 -84.08 -53.43 5.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 111.026 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 49.6 tp -65.36 -48.96 71.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.513 HD11 ' CZ ' ' A' ' 21' ' ' TYR . 0.1 OUTLIER -60.61 -27.04 67.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.476 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -77.49 -30.25 52.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -93.96 -0.17 55.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 111.052 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.402 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 4.8 t80 -92.36 -33.59 14.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.415 1.072 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.513 ' CZ ' HD11 ' A' ' 17' ' ' LEU . 34.2 m-85 -39.85 -54.6 2.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.425 1.078 . . . . 0.0 110.984 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.406 ' C ' ' O ' ' A' ' 21' ' ' TYR . 2.8 mt-10 -38.45 -30.29 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 110.293 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 21' ' ' TYR . . . 86.16 4.62 83.91 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.483 1.115 . . . . 0.0 110.995 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.417 ' HG ' ' N ' ' A' ' 25' ' ' LYS . 2.0 pt? -61.09 -164.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 0.724 . . . . 0.0 109.265 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.417 ' N ' ' HG ' ' A' ' 24' ' ' LEU . 3.2 mtmt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -40.67 156.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 17.3 p -71.12 62.55 0.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.375 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.8 -29.69 25.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.432 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -72.62 -33.43 60.74 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.468 1.105 . . . . 0.0 110.963 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -55.98 -18.14 8.56 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.479 0.752 . . . . 0.0 110.257 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 2.0 mmt -99.26 -70.67 0.72 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.85 -22.95 27.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.234 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 5' ' ' GLY . . . -76.27 -30.75 56.51 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.53 1.144 . . . . 0.0 111.0 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.13 -19.77 23.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 0.747 . . . . 0.0 109.334 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' PHE . 6.6 t80 -75.24 -46.17 35.48 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.551 1.157 . . . . 0.0 111.043 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.423 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.22 -39.09 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 179.939 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.33 -51.51 9.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 70.7 t -54.51 -18.94 3.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.078 . . . . 0.0 109.295 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' PHE . 33.1 t80 -92.94 -40.24 10.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.11 . . . . 0.0 110.931 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.14 -46.89 39.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.249 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.495 ' O ' ' CD1' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.54 -28.48 65.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.432 1.082 . . . . 0.0 109.296 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.594 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -75.84 -38.61 57.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.238 -179.931 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -83.97 -0.16 50.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.464 1.103 . . . . 0.0 110.993 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.405 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 5.0 t80 -95.02 -51.99 4.42 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.594 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 4.2 p90 -69.34 -40.11 77.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 110.95 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.554 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 0.0 OUTLIER -80.41 3.46 21.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.425 1.078 . . . . 0.0 110.25 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.64 7.75 79.34 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.45 1.094 . . . . 0.0 110.996 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -140.17 -53.63 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 0.74 . . . . 0.0 109.286 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.221 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.5 tttt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.246 -0.65 . . . . 0.0 109.246 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -58.58 159.15 6.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 109.291 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.9 p 41.77 81.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.312 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -110.38 -31.59 7.23 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.4 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -82.17 -34.92 22.41 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.505 1.128 . . . . 0.0 111.042 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -54.68 -18.95 5.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 0.772 . . . . 0.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.93 -71.34 0.68 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 111.013 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -54.21 -26.14 26.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.589 1.181 . . . . 0.0 109.283 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.416 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -75.92 -31.02 56.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.15 -20.0 23.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 0.772 . . . . 0.0 109.297 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' PHE . 6.4 t80 -75.14 -46.45 34.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.416 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.19 -38.72 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.338 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.62 -51.38 9.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 69.9 t -54.81 -18.74 3.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.423 1.077 . . . . 0.0 109.269 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' PHE . 30.0 t80 -92.75 -39.67 11.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.489 1.118 . . . . 0.0 111.032 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.84 -46.92 33.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.495 ' O ' ' CD1' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.55 -28.54 65.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 -179.956 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.585 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -75.74 -38.41 58.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.587 1.18 . . . . 0.0 109.357 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -84.08 -0.06 50.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 110.996 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.403 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 5.0 t80 -95.41 -52.05 4.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.996 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.585 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 4.0 p90 -69.31 -39.87 78.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.614 1.196 . . . . 0.0 110.972 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.548 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 12.0 pt-20 -81.34 -27.17 35.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.329 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.72 43.5 3.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.422 1.076 . . . . 0.0 110.982 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.488 ' CD1' ' O ' ' A' ' 21' ' ' TYR . 1.7 mt -62.26 -47.12 85.75 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.515 0.773 . . . . 0.0 109.322 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.455 1.097 . . . . 0.0 109.262 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 7.1 ttpt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 81.4 m-20 -113.45 122.69 48.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.103 . . . . 0.0 109.356 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 63.0 p -88.95 66.3 7.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 0.0 110.428 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -107.88 -31.89 7.82 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.451 1.094 . . . . 0.0 109.278 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.417 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -54.1 -28.96 43.1 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.517 1.136 . . . . 0.0 111.059 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -54.78 -18.95 5.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 0.741 . . . . 0.0 110.292 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.571 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 38.3 mtm -99.59 -73.64 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 110.996 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.561 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.55 -20.17 7.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.422 1.077 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.498 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.45 -32.93 76.0 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.515 1.134 . . . . 0.0 110.97 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.7 -19.91 20.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.553 0.796 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.571 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 7.8 m-30 -75.44 -37.98 60.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.969 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.498 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.67 -37.86 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.348 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 15' ' ' PHE . . . -71.28 -61.28 1.83 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.409 1.068 . . . . 0.0 109.321 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.493 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 84.9 t -41.02 -28.52 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 13' ' ' ALA . 48.4 t80 -80.91 -52.34 7.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 111.037 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 57.6 tp -62.35 -43.35 99.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 109.37 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.33 -23.76 63.83 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.485 1.116 . . . . 0.0 109.349 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -84.25 -17.69 38.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 109.247 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.98 -34.38 68.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.418 1.074 . . . . 0.0 110.995 -179.921 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 -48.77 -55.82 10.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 97.2 m-85 -40.11 -48.56 2.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -77.01 -37.99 53.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 110.329 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -38.76 -43.73 1.73 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.553 1.158 . . . . 0.0 111.02 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.27 -60.07 2.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 0.725 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.7 m120 62.92 125.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.237 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 22.5 m -112.39 60.33 0.63 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.64 1.213 . . . . 0.0 110.334 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -99.34 -33.98 10.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -78.87 -42.85 12.04 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 0.0 110.955 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 -53.79 -19.68 4.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 0.752 . . . . 0.0 110.274 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -94.56 -73.94 0.56 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 111.057 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.71 -28.05 20.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.308 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.417 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -73.92 -30.48 61.35 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.06 -19.72 24.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.763 . . . . 0.0 109.32 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.438 ' O ' ' N ' ' A' ' 15' ' ' PHE . 4.1 t80 -75.11 -46.83 31.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.94 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.417 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.9 -38.77 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.105 . . . . 0.0 109.257 -179.954 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.61 -51.38 9.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 70.5 t -54.62 -18.9 3.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.438 ' N ' ' O ' ' A' ' 11' ' ' PHE . 68.3 t80 -92.78 -39.58 11.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 111.016 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -75.06 -46.53 34.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.242 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.498 ' O ' ' CD1' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.83 -28.57 66.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.602 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -75.53 -38.95 58.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.29 -0.09 53.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.933 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.403 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 5.0 t80 -94.54 -52.43 4.32 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.487 1.117 . . . . 0.0 110.928 -179.883 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.602 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 3.9 p90 -66.76 -40.78 88.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.58 1.175 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.567 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 3.0 tt0 -58.31 -46.11 86.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.325 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 25' ' ' LYS . . . -39.2 -56.65 2.25 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.497 1.123 . . . . 0.0 111.037 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 63.73 -79.58 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 0.758 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' GLY . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 109.349 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.5 mttt . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.24 -0.652 . . . . 0.0 109.24 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -92.98 99.44 12.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 49.1 p -150.56 61.6 0.95 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.351 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -85.21 -27.2 26.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 109.262 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -79.82 -29.12 48.65 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.48 1.112 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -56.23 -17.74 8.37 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.549 0.793 . . . . 0.0 110.352 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 40.6 mtt -101.98 -70.58 0.74 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 111.028 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.42 -18.11 16.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.496 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.35 -29.86 75.82 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.528 1.143 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.0 -19.24 24.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 0.761 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.405 ' O ' ' C ' ' A' ' 12' ' ' VAL . 8.2 t80 -72.88 -45.7 56.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.974 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.27 -43.5 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 109.321 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.406 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.64 -55.92 5.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 109.318 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.483 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 52.9 t -46.86 -24.24 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.406 ' N ' ' C ' ' A' ' 13' ' ' ALA . 22.1 t80 -86.43 -47.23 9.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 110.97 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.09 -41.32 86.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.2 -22.56 61.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 109.354 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.483 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -85.02 -17.26 38.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.181 . . . . 0.0 109.327 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.52 -32.29 66.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 110.95 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.404 ' C ' ' N ' ' A' ' 22' ' ' GLU . 37.8 m-85 -50.7 -55.41 16.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 96.9 m-85 -40.41 -29.37 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 111.025 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.472 ' O ' ' CD1' ' A' ' 24' ' ' LEU . 3.7 mt-10 -101.94 -60.17 1.58 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.137 . . . . 0.0 110.335 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 43.62 26.23 0.67 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.512 1.132 . . . . 0.0 110.985 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.472 ' CD1' ' O ' ' A' ' 22' ' ' GLU . 2.2 mp -94.13 -178.16 4.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 0.749 . . . . 0.0 109.225 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.286 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 6.0 m-20 60.81 92.49 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.31 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 15.8 m -84.19 59.96 5.65 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.476 1.11 . . . . 0.0 110.427 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -120.39 20.18 11.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -104.73 -32.17 4.25 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -19.7 6.74 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 0.78 . . . . 0.0 110.299 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -98.89 -73.94 0.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -54.07 -20.59 6.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 109.347 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.42 -29.7 75.37 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 0.0 111.046 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -89.73 -19.26 24.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 0.76 . . . . 0.0 109.294 -179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.403 ' O ' ' C ' ' A' ' 12' ' ' VAL . 9.1 t80 -73.26 -45.92 52.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 0.0 110.963 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.4 -43.21 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.518 1.136 . . . . 0.0 109.319 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.88 -55.69 5.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.399 1.062 . . . . 0.0 109.267 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.484 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 53.2 t -47.09 -24.11 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 31.4 t80 -86.52 -47.33 9.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 111.032 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -67.03 -41.23 86.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -22.56 61.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.484 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -85.03 -17.16 38.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.69 -32.07 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.932 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 37.8 m-85 -50.82 -55.25 17.77 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.529 1.143 . . . . 0.0 111.047 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 97.1 m-85 -40.65 -52.49 2.9 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.489 1.118 . . . . 0.0 110.976 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -53.26 -58.69 6.21 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.405 1.066 . . . . 0.0 110.259 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.48 47.55 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.496 1.122 . . . . 0.0 110.981 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.44 -65.05 0.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 0.767 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 26.6 t30 -171.73 110.71 0.29 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.314 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 2.7 m -98.56 72.39 2.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 110.362 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.69 -33.64 6.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.543 1.152 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -63.95 -30.08 76.7 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.474 1.109 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.22 -21.57 2.15 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 0.752 . . . . 0.0 110.285 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 29.6 mtt -100.5 -70.72 0.73 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 110.958 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -51.42 -22.35 2.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.122 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -56.11 -28.49 54.11 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.549 1.155 . . . . 0.0 111.014 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.67 -18.0 22.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 109.291 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -77.3 -37.15 53.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.4 OUTLIER -46.3 -38.27 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.404 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -74.91 -51.6 13.38 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 88.7 t -51.02 -21.18 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.404 ' N ' ' C ' ' A' ' 13' ' ' ALA . 12.9 t80 -87.93 -51.99 5.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 58.4 tp -62.84 -49.69 73.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.285 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.432 HD13 ' CE1' ' A' ' 21' ' ' TYR . 0.1 OUTLIER -56.62 -29.19 61.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.423 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.17 -39.31 65.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.294 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.66 -0.12 41.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.462 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.8 t80 -90.96 -24.33 20.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.981 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.432 ' CE1' HD13 ' A' ' 17' ' ' LEU . 35.6 m-85 -50.34 -62.0 1.84 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 111.013 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -69.93 -20.33 63.35 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.569 1.168 . . . . 0.0 110.311 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -90.81 37.32 3.4 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.525 1.14 . . . . 0.0 110.968 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.403 HD12 ' N ' ' A' ' 25' ' ' LYS . 0.3 OUTLIER -143.62 164.04 31.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 0.723 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.403 ' N ' HD12 ' A' ' 24' ' ' LEU . 5.6 pttm . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.446 1.091 . . . . 0.0 109.267 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -112.92 19.57 17.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 2.9 m -129.6 73.65 1.54 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.38 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.84 -32.35 6.65 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.435 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -67.86 -23.13 74.18 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.481 1.113 . . . . 0.0 110.967 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -57.92 -16.65 12.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.447 0.733 . . . . 0.0 110.337 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 5.2 mtt -104.69 -66.67 0.95 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 111.02 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.84 -16.17 38.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.33 -29.55 74.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.523 1.14 . . . . 0.0 110.967 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.48 -18.99 24.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 0.769 . . . . 0.0 109.323 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' VAL . 6.3 t80 -73.01 -45.24 58.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.974 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.33 -43.3 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.69 -56.03 5.51 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.482 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 53.5 t -47.02 -24.18 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 39.0 t80 -86.48 -46.75 9.9 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.539 1.15 . . . . 0.0 111.039 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.38 -41.67 84.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.336 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 1.1 pp -71.92 -22.66 61.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.482 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -85.29 -17.02 38.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.85 -31.52 64.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.993 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 37.4 m-85 -50.9 -52.35 42.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 111.029 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 90.5 m-85 -46.92 -48.52 21.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.088 . . . . 0.0 110.975 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -87.5 14.79 7.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 0.0 110.248 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.54 -42.97 1.77 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.1 mp -47.82 173.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.554 0.796 . . . . 0.0 109.315 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 109.222 179.951 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -73.45 129.49 38.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 98.2 m 40.69 65.98 0.7 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 110.47 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.42 -33.77 6.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -62.47 -34.33 89.07 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.397 1.061 . . . . 0.0 110.976 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 -54.8 -18.89 5.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.753 . . . . 0.0 110.329 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.561 ' HG3' ' CZ ' ' A' ' 11' ' ' PHE . 0.0 OUTLIER -97.47 -79.17 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.98 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.538 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -50.72 -22.9 2.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.405 1.065 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.496 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -55.87 -30.68 57.33 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.545 1.153 . . . . 0.0 111.025 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -94.22 -18.45 21.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 0.759 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.561 ' CZ ' ' HG3' ' A' ' 7' ' ' MET . 10.3 m-30 -74.82 -38.25 62.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.984 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.2 OUTLIER -44.39 -38.76 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.0 -54.89 8.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 93.9 t -50.02 -22.16 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.305 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 81.9 t80 -87.06 -51.63 5.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.5 tp -64.09 -49.7 71.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.389 1.056 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.409 HD13 ' CE1' ' A' ' 21' ' ' TYR . 0.1 OUTLIER -56.87 -29.06 62.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 0.0 109.351 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.42 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.0 -39.4 66.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.323 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.3 -0.1 39.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 110.973 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.467 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.8 t80 -90.74 -24.12 20.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.42 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 38.1 m-85 -51.74 -72.41 0.05 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 111.049 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -139.66 13.24 2.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.574 1.171 . . . . 0.0 110.294 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 85.82 -45.58 3.5 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.53 1.144 . . . . 0.0 111.01 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.1 pt? -49.16 -42.82 41.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 0.791 . . . . 0.0 109.259 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.6 mtmp? . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.25 -179.961 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 15.8 t-20 178.93 128.69 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 109.29 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 30.0 p -124.6 61.79 1.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.381 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -110.26 -29.61 8.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.326 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -75.46 -0.01 61.46 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.463 1.102 . . . . 0.0 111.046 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 13.5 tt0 -81.84 -14.17 56.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 0.758 . . . . 0.0 110.27 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.597 ' O ' ' CD1' ' A' ' 11' ' ' PHE . 34.9 mtt -96.58 -78.87 0.46 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 111.016 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.557 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -53.43 -32.03 47.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.502 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.2 -32.78 85.29 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.506 1.129 . . . . 0.0 110.99 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -92.24 -20.19 21.42 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 0.785 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 7' ' ' MET . 9.2 m-30 -73.98 -41.45 61.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.583 1.177 . . . . 0.0 110.946 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.502 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.2 OUTLIER -43.22 -37.24 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 -179.926 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.433 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.27 -60.23 2.33 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.498 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 77.4 t -41.93 -27.7 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.433 ' N ' ' C ' ' A' ' 13' ' ' ALA . 34.0 m-85 -80.7 -55.76 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.019 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.48 -42.27 98.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.81 -22.58 62.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.572 ' O ' ' CD2' ' A' ' 21' ' ' TYR . . . -74.42 -33.29 62.94 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.493 1.12 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.499 ' O ' ' CA ' ' A' ' 23' ' ' GLY . 0.0 OUTLIER -57.55 -25.11 59.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 111.064 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 40.7 m-85 -67.79 -33.64 75.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 111.038 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.572 ' CD2' ' O ' ' A' ' 18' ' ' ALA . 11.5 m-85 -37.82 -66.28 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.943 -179.942 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -142.14 14.99 2.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.276 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.499 ' CA ' ' O ' ' A' ' 19' ' ' MET . . . -100.35 47.72 1.24 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.518 1.136 . . . . 0.0 111.015 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.7 mp -75.7 -63.31 1.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 0.0 109.329 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.435 1.084 . . . . 0.0 109.332 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.416 ' O ' ' C ' ' A' ' 3' ' ' THR . 3.1 m120 -175.86 159.58 2.25 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.415 1.072 . . . . 0.0 109.367 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.416 ' C ' ' O ' ' A' ' 2' ' ' ASN . 66.0 p 37.24 66.35 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.423 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.15 -30.69 60.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.155 . . . . 0.0 109.322 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -65.3 -30.17 77.05 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.466 1.104 . . . . 0.0 111.063 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.23 -17.07 9.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 0.801 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.558 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 14.8 mtt -101.45 -73.68 0.64 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.915 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.569 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.16 -20.83 7.42 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.44 1.087 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.499 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.23 -33.1 77.29 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.533 1.146 . . . . 0.0 111.045 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.44 -19.93 20.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 0.748 . . . . 0.0 109.311 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.569 ' CD2' ' HA ' ' A' ' 8' ' ' ALA . 8.1 m-30 -74.93 -38.97 61.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.98 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -44.66 -38.32 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.365 179.976 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.405 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -71.39 -56.32 6.21 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.423 1.077 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 90.1 t -49.35 -22.77 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.405 ' N ' ' C ' ' A' ' 13' ' ' ALA . 10.6 t80 -87.11 -51.59 5.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.7 tp -63.83 -49.38 73.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.367 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -57.34 -29.08 63.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.241 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.445 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.44 -38.02 65.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -78.78 -8.21 58.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 111.002 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.495 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.2 t80 -81.95 -22.97 36.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.526 1.141 . . . . 0.0 111.048 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.445 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 35.4 m-85 -54.27 -71.35 0.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.568 1.167 . . . . 0.0 111.031 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 10.1 mm-40 -141.82 14.81 2.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.138 . . . . 0.0 110.257 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.91 20.64 70.79 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.558 1.161 . . . . 0.0 111.061 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.419 HD13 ' N ' ' A' ' 25' ' ' LYS . 1.8 pp -122.19 -42.87 2.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.571 0.806 . . . . 0.0 109.261 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.419 ' N ' HD13 ' A' ' 24' ' ' LEU . 10.5 pttm . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 10.8 m120 -117.55 141.31 48.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 19.6 m -72.48 62.94 0.55 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 110.369 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -119.71 16.78 12.77 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.261 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -102.12 -41.31 2.45 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.409 1.068 . . . . 0.0 110.95 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 13.3 mm-40 -52.46 -20.63 3.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 0.738 . . . . 0.0 110.249 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.429 ' O ' ' N ' ' A' ' 10' ' ' ALA . 0.5 OUTLIER -94.31 -81.36 0.38 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 111.065 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.11 -23.37 2.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.36 179.941 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.478 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -78.62 -32.3 42.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.541 1.151 . . . . 0.0 110.998 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 7' ' ' MET . . . -91.89 -21.04 20.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 0.742 . . . . 0.0 109.35 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 -77.57 -39.72 44.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.386 1.053 . . . . 0.0 111.038 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.478 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.14 -38.66 2.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.342 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.12 -50.48 16.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.7 t -51.61 -21.02 1.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -88.34 -50.81 6.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.578 1.174 . . . . 0.0 111.035 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 51.7 tp -63.96 -50.43 68.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.423 1.077 . . . . 0.0 109.299 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.93 -29.76 57.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.568 ' HA ' ' CE2' ' A' ' 21' ' ' TYR . . . -73.14 -48.93 31.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.04 -2.17 20.14 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 -179.94 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.464 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 5.1 t80 -95.25 -24.14 16.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.973 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.568 ' CE2' ' HA ' ' A' ' 18' ' ' ALA . 6.9 m-85 -37.62 -66.5 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.5 ' O ' ' CD1' ' A' ' 24' ' ' LEU . 1.7 mt-10 -89.01 -59.05 2.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 42.1 27.14 0.39 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.12 . . . . 0.0 110.968 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.5 ' CD1' ' O ' ' A' ' 22' ' ' GLU . 2.4 mp -93.73 -179.25 4.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 0.759 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 109.367 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -44.69 128.85 6.89 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.484 1.115 . . . . 0.0 109.351 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 6.7 m -74.69 67.44 1.57 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.452 1.095 . . . . 0.0 110.395 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -103.17 -31.05 10.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.428 1.08 . . . . 0.0 109.338 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -56.21 -32.29 60.03 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.575 1.172 . . . . 0.0 110.983 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -52.86 -20.3 3.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 0.779 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' MET . . . . . 0.41 ' O ' ' N ' ' A' ' 10' ' ' ALA . 5.1 mtm -94.49 -80.68 0.4 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.88 -22.76 2.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.478 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -79.0 -32.52 39.59 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.552 1.158 . . . . 0.0 111.008 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.41 ' N ' ' O ' ' A' ' 7' ' ' MET . . . -92.23 -21.02 20.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 109.349 179.92 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -78.09 -38.39 44.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.409 1.068 . . . . 0.0 110.994 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.478 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.5 OUTLIER -46.63 -37.86 3.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.591 1.182 . . . . 0.0 109.307 -179.952 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.402 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -75.74 -50.58 14.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 80.3 t -51.69 -20.81 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 109.281 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.402 ' N ' ' C ' ' A' ' 13' ' ' ALA . 11.9 t80 -88.26 -51.55 5.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.416 1.073 . . . . 0.0 110.983 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 52.6 tp -63.08 -50.26 71.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 109.284 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.492 ' O ' ' CD1' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -55.85 -29.23 59.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 109.307 -179.943 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.589 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -74.86 -38.71 61.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.559 1.162 . . . . 0.0 109.252 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -84.11 -0.06 50.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 111.065 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.407 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 4.9 t80 -95.19 -52.2 4.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 111.011 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.589 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 4.0 p90 -68.64 -40.4 80.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.558 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 7.9 pt-20 -42.14 -28.06 0.17 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.572 1.17 . . . . 0.0 110.321 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.419 ' N ' ' C ' ' A' ' 21' ' ' TYR . . . -91.37 37.04 3.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.491 1.119 . . . . 0.0 111.036 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' TYR . 10.8 mt -91.81 52.73 2.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.564 0.803 . . . . 0.0 109.335 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.3 ptpp? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.345 -179.959 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.444 ' CD ' ' HB3' ' A' ' 4' ' ' ALA . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 28.8 m-20 43.9 91.22 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 95.7 m 38.9 64.21 0.81 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.395 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . 0.444 ' HB3' ' CD ' ' A' ' 1' ' ' LYS . . . -111.69 -32.13 6.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -69.95 -26.79 73.9 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.484 1.115 . . . . 0.0 110.993 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.67 -17.63 9.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.537 0.786 . . . . 0.0 110.267 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 5.9 mtt -102.79 -69.3 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 111.044 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.38 -17.44 20.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.308 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.494 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.38 -29.74 75.46 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.494 1.121 . . . . 0.0 111.009 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.14 -19.01 24.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 0.741 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' VAL . 5.0 t80 -73.2 -45.47 56.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.969 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.0 OUTLIER -40.31 -43.37 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.273 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.415 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.14 -56.91 4.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.487 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 55.0 t -45.69 -25.2 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.415 ' N ' ' C ' ' A' ' 13' ' ' ALA . 50.5 t80 -84.38 -50.03 8.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 110.97 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.3 tp -65.35 -40.77 94.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.95 -23.05 61.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -85.02 -17.32 37.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' MET . . . . . 0.44 ' O ' ' N ' ' A' ' 23' ' ' GLY . 2.6 mmt -72.26 -33.34 67.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.957 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 36.9 m-85 -49.08 -52.96 22.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 110.961 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 90.1 m-85 -46.78 -58.68 3.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.912 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -87.63 15.25 7.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 19' ' ' MET . . . -103.75 -41.36 2.16 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -44.05 -67.47 0.28 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.521 0.777 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.249 -179.933 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.7 tptt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 35.5 t-20 176.87 105.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 7.5 m -108.7 72.5 0.83 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 110.375 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.14 -31.75 7.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.266 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.444 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -53.08 -31.75 41.27 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.493 1.12 . . . . 0.0 110.992 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -52.83 -20.32 3.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.75 . . . . 0.0 110.277 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -94.35 -80.76 0.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 110.999 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.84 -22.88 2.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.475 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -78.84 -32.22 41.38 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.442 1.089 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -92.28 -20.73 20.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 0.764 . . . . 0.0 109.297 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.5 m-85 -78.62 -38.21 40.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.475 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.5 OUTLIER -46.81 -37.95 3.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.275 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.64 -51.01 13.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 74.5 t -50.73 -21.47 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.221 -179.936 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 40.0 t80 -89.01 -49.81 6.54 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.555 1.159 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -64.65 -45.89 84.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.078 . . . . 0.0 109.346 179.92 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.432 HD13 ' CE1' ' A' ' 21' ' ' TYR . 0.1 OUTLIER -61.53 -27.5 68.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.507 1.129 . . . . 0.0 109.357 179.954 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.429 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.09 -39.12 66.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.79 -0.1 41.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 111.042 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . 0.472 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.8 t80 -90.84 -24.46 20.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 111.065 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . 0.432 ' CE1' HD13 ' A' ' 17' ' ' LEU . 36.0 m-85 -50.35 -60.9 2.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 111.054 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -91.89 -29.25 16.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.295 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -42.21 -54.44 4.59 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.466 1.104 . . . . 0.0 111.046 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.455 HD13 ' CG ' ' A' ' 25' ' ' LYS . 3.7 pp -40.73 -41.8 1.62 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 0.766 . . . . 0.0 109.316 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.455 ' CG ' HD13 ' A' ' 24' ' ' LEU . 3.5 pptp? . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.7 mttp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 82.6 m-20 -113.25 93.77 4.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.118 . . . . 0.0 109.32 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 75.9 p -147.54 62.3 1.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.421 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -99.97 -26.34 14.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.576 1.173 . . . . 0.0 109.361 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.86 -26.94 61.24 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -51.7 -21.34 2.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 0.801 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 36.3 mtt -101.85 -69.07 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 111.002 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.04 -21.92 3.59 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.419 1.074 . . . . 0.0 109.298 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -56.47 -28.58 55.91 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.7 -18.32 22.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 0.759 . . . . 0.0 109.358 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -76.45 -37.97 56.16 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 111.021 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.14 -39.26 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.332 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.444 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.65 -57.1 4.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.491 ' O ' ' CB ' ' A' ' 18' ' ' ALA . 73.4 t -42.97 -26.95 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.093 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' PHE . . . . . 0.444 ' N ' ' C ' ' A' ' 13' ' ' ALA . 60.4 t80 -82.69 -57.01 3.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 111.02 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 49.6 tp -59.04 -41.19 87.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.231 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.25 -23.47 62.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.36 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.491 ' CB ' ' O ' ' A' ' 14' ' ' VAL . . . -84.35 -17.54 39.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.358 179.933 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -72.05 -33.96 68.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.033 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 37.5 m-85 -49.19 -55.75 11.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 111.069 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 97.2 m-85 -39.99 -45.72 1.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.443 1.089 . . . . 0.0 110.954 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.474 ' O ' ' CB ' ' A' ' 25' ' ' LYS . 2.5 mt-10 -61.98 -45.33 94.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -41.34 -54.36 3.93 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.498 1.124 . . . . 0.0 110.959 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -40.86 -35.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 0.772 . . . . 0.0 109.281 -179.91 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.474 ' CB ' ' O ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 179.927 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.449 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.74 -18.94 5.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 0.746 . . . . 0.0 110.309 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' MET . . . . . 0.566 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 19.2 mtt -99.36 -73.89 0.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.428 1.08 . . . . 0.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.525 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.42 -20.34 7.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.5 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.39 -33.05 76.5 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.575 1.172 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.67 -19.82 20.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 0.801 . . . . 0.0 109.337 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.566 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 7.8 m-30 -75.68 -37.82 59.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.988 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.56 -37.93 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.913 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.404 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -71.54 -56.41 5.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 88.5 t -49.5 -22.62 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.404 ' N ' ' C ' ' A' ' 13' ' ' ALA . 25.0 t80 -87.11 -51.73 5.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 111.001 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.2 tp -63.88 -49.7 71.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.25 -179.919 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.705 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.62 -29.15 61.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.369 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.04 -39.54 65.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 0.0 111.037 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.531 1.038 0 N-CA-C 110.954 -0.859 . . . . 0.0 110.954 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -18.62 7.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 0.785 . . . . 0.0 110.267 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -100.96 -71.61 0.7 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 111.064 179.898 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.82 -19.24 10.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -62.89 -29.19 73.4 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.458 1.099 . . . . 0.0 110.956 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.534 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.23 -19.05 24.6 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.582 0.813 . . . . 0.0 109.299 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' PHE . 8.6 t80 -73.97 -44.69 53.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.095 . . . . 0.0 111.012 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.28 -38.91 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.59 -51.67 8.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.534 HG23 ' O ' ' A' ' 10' ' ' ALA . 72.4 t -54.72 -18.8 3.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' PHE . 11.3 t80 -92.7 -39.41 11.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 111.019 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -75.6 -46.67 30.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.986 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -59.08 -28.13 66.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 109.214 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.4 -39.14 59.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.336 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.444 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -55.31 -18.64 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 0.736 . . . . 0.0 110.253 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 31.4 mtt -99.47 -73.54 0.62 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.586 1.179 . . . . 0.0 111.018 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.11 -20.26 9.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.327 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.487 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.34 -29.51 74.74 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.574 1.171 . . . . 0.0 110.954 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.553 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -89.79 -19.16 25.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 0.762 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.457 ' CE1' ' HB2' ' A' ' 15' ' ' PHE . 5.0 t80 -73.48 -45.82 51.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.512 1.133 . . . . 0.0 110.922 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.487 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.52 -41.6 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 0.0 109.263 -179.917 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -76.85 -53.41 7.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.553 HG23 ' O ' ' A' ' 10' ' ' ALA . 74.6 t -51.77 -21.06 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.457 ' HB2' ' CE1' ' A' ' 11' ' ' PHE . 68.8 t80 -87.03 -50.0 6.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 51.7 tp -66.48 -50.37 63.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.703 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.5 -28.98 61.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.44 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -73.19 -39.31 65.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.317 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 111.057 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 111.035 -0.826 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -57.53 -16.72 10.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.552 0.795 . . . . 0.0 110.353 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 13.8 mtm -104.62 -67.12 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.53 -16.01 33.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.49 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.26 -29.7 75.29 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.518 1.137 . . . . 0.0 111.029 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.525 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.48 -18.8 24.7 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.469 0.747 . . . . 0.0 109.367 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.417 ' O ' ' N ' ' A' ' 15' ' ' PHE . 8.8 t80 -73.2 -45.21 57.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 110.979 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.45 -42.76 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.67 -54.35 7.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.673 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 78.8 t -50.38 -22.0 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.161 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.417 ' N ' ' O ' ' A' ' 11' ' ' PHE . 58.4 t80 -84.08 -53.43 5.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 111.026 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 49.6 tp -65.36 -48.96 71.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.991 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -60.61 -27.04 67.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.673 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -77.49 -30.25 52.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 111.052 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.432 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.529 0.95 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -55.98 -18.14 8.56 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.479 0.752 . . . . 0.0 110.257 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 2.0 mmt -99.26 -70.67 0.72 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.408 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -55.85 -22.95 27.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.234 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 5' ' ' GLY . . . -76.27 -30.75 56.51 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.53 1.144 . . . . 0.0 111.0 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.62 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.13 -19.77 23.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 0.747 . . . . 0.0 109.334 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' PHE . 6.6 t80 -75.24 -46.17 35.48 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.551 1.157 . . . . 0.0 111.043 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.423 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.22 -39.09 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 179.939 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.33 -51.51 9.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.62 HG23 ' O ' ' A' ' 10' ' ' ALA . 70.7 t -54.51 -18.94 3.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.078 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' PHE . 33.1 t80 -92.94 -40.24 10.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.11 . . . . 0.0 110.931 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.14 -46.89 39.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.249 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.991 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.54 -28.48 65.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.432 1.082 . . . . 0.0 109.296 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.84 -38.61 57.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.238 -179.931 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.464 1.103 . . . . 0.0 110.993 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.4 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 111.042 -0.823 . . . . 0.0 111.042 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -54.68 -18.95 5.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 0.772 . . . . 0.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.93 -71.34 0.68 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 111.013 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.436 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -54.21 -26.14 26.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.589 1.181 . . . . 0.0 109.283 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.416 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -75.92 -31.02 56.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.624 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.15 -20.0 23.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 0.772 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' PHE . 6.4 t80 -75.14 -46.45 34.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.436 HG22 ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -41.19 -38.72 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.338 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.62 -51.38 9.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.624 HG23 ' O ' ' A' ' 10' ' ' ALA . 69.9 t -54.81 -18.74 3.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.423 1.077 . . . . 0.0 109.269 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' PHE . 30.0 t80 -92.75 -39.67 11.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.489 1.118 . . . . 0.0 111.032 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.84 -46.92 33.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.991 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.55 -28.54 65.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 -179.956 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.74 -38.41 58.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.587 1.18 . . . . 0.0 109.357 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 110.996 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.417 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.059 -0.816 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -54.78 -18.95 5.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 0.741 . . . . 0.0 110.292 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' MET . . . . . 0.571 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 38.3 mtm -99.59 -73.64 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 110.996 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.524 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.55 -20.17 7.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.422 1.077 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.498 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.45 -32.93 76.0 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.515 1.134 . . . . 0.0 110.97 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.7 -19.91 20.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.553 0.796 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.571 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 7.8 m-30 -75.44 -37.98 60.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.969 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.498 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.67 -37.86 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.348 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 15' ' ' PHE . . . -71.28 -61.28 1.83 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.409 1.068 . . . . 0.0 109.321 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.632 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 84.9 t -41.02 -28.52 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 13' ' ' ALA . 48.4 t80 -80.91 -52.34 7.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 111.037 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 57.6 tp -62.35 -43.35 99.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 109.37 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.549 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -69.33 -23.76 63.83 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.485 1.116 . . . . 0.0 109.349 179.936 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.632 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -84.25 -17.69 38.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 109.247 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.418 1.074 . . . . 0.0 110.995 -179.921 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 -53.79 -19.68 4.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 0.752 . . . . 0.0 110.274 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -94.56 -73.94 0.56 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 111.057 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.435 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -52.71 -28.05 20.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.417 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -73.92 -30.48 61.35 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.621 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.06 -19.72 24.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.763 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.558 ' CE1' ' HB2' ' A' ' 15' ' ' PHE . 4.1 t80 -75.11 -46.83 31.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.94 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.435 HG22 ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -40.9 -38.77 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.105 . . . . 0.0 109.257 -179.954 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.61 -51.38 9.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.621 HG23 ' O ' ' A' ' 10' ' ' ALA . 70.5 t -54.62 -18.9 3.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.558 ' HB2' ' CE1' ' A' ' 11' ' ' PHE . 68.3 t80 -92.78 -39.58 11.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 111.016 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -75.06 -46.53 34.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.242 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.994 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.83 -28.57 66.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.53 -38.95 58.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.531 1.071 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -56.23 -17.74 8.37 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.549 0.793 . . . . 0.0 110.352 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 40.6 mtt -101.98 -70.58 0.74 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 111.028 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.42 -18.11 16.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.496 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.35 -29.86 75.82 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.528 1.143 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.448 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.0 -19.24 24.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 0.761 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.405 ' O ' ' C ' ' A' ' 12' ' ' VAL . 8.2 t80 -72.88 -45.7 56.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.974 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.27 -43.5 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 109.321 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.406 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.64 -55.92 5.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 109.318 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.603 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 52.9 t -46.86 -24.24 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.406 ' N ' ' C ' ' A' ' 13' ' ' ALA . 22.1 t80 -86.43 -47.23 9.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 110.97 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.09 -41.32 86.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.546 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -72.2 -22.56 61.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 109.354 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.603 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.02 -17.26 38.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.181 . . . . 0.0 109.327 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 110.95 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.529 0.96 0 N-CA-C 111.037 -0.825 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -19.7 6.74 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 0.78 . . . . 0.0 110.299 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -98.89 -73.94 0.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -54.07 -20.59 6.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 109.347 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.42 -29.7 75.37 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 0.0 111.046 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.467 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -89.73 -19.26 24.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 0.76 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.403 ' O ' ' C ' ' A' ' 12' ' ' VAL . 9.1 t80 -73.26 -45.92 52.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 0.0 110.963 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.4 -43.21 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.518 1.136 . . . . 0.0 109.319 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.88 -55.69 5.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.399 1.062 . . . . 0.0 109.267 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.606 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 53.2 t -47.09 -24.11 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 31.4 t80 -86.52 -47.33 9.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 111.032 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -67.03 -41.23 86.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.56 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -72.3 -22.56 61.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.606 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.03 -17.16 38.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.932 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.529 0.942 0 N-CA-C 111.031 -0.827 . . . . 0.0 111.031 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.22 -21.57 2.15 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 0.752 . . . . 0.0 110.285 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 29.6 mtt -100.5 -70.72 0.73 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 110.958 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -51.42 -22.35 2.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.122 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -56.11 -28.49 54.11 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.549 1.155 . . . . 0.0 111.014 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.67 -18.0 22.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 109.291 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -77.3 -37.15 53.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.4 OUTLIER -46.3 -38.27 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.404 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -74.91 -51.6 13.38 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 88.7 t -51.02 -21.18 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.404 ' N ' ' C ' ' A' ' 13' ' ' ALA . 12.9 t80 -87.93 -51.99 5.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 58.4 tp -62.84 -49.69 73.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.285 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.719 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.62 -29.19 61.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.17 -39.31 65.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.294 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.435 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -57.92 -16.65 12.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.447 0.733 . . . . 0.0 110.337 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 5.2 mtt -104.69 -66.67 0.95 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 111.02 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.84 -16.17 38.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.33 -29.55 74.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.523 1.14 . . . . 0.0 110.967 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.423 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.48 -18.99 24.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 0.769 . . . . 0.0 109.323 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' VAL . 6.3 t80 -73.01 -45.24 58.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.974 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.33 -43.3 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.69 -56.03 5.51 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.593 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 53.5 t -47.02 -24.18 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 39.0 t80 -86.48 -46.75 9.9 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.539 1.15 . . . . 0.0 111.039 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.38 -41.67 84.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.336 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.546 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.1 pp -71.92 -22.66 61.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.593 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.29 -17.02 38.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.993 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 -54.8 -18.89 5.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.753 . . . . 0.0 110.329 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' MET . . . . . 0.56 ' HG3' ' CZ ' ' A' ' 11' ' ' PHE . 0.0 OUTLIER -97.47 -79.17 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.98 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.525 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -50.72 -22.9 2.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.405 1.065 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.496 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -55.87 -30.68 57.33 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.545 1.153 . . . . 0.0 111.025 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -94.22 -18.45 21.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 0.759 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.56 ' CZ ' ' HG3' ' A' ' 7' ' ' MET . 10.3 m-30 -74.82 -38.25 62.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.984 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.2 OUTLIER -44.39 -38.76 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.0 -54.89 8.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 93.9 t -50.02 -22.16 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.305 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 81.9 t80 -87.06 -51.63 5.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.5 tp -64.09 -49.7 71.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.389 1.056 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.671 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.87 -29.06 62.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 0.0 109.351 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.0 -39.4 66.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.323 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 110.973 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.939 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 13.5 tt0 -81.84 -14.17 56.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 0.758 . . . . 0.0 110.27 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' MET . . . . . 0.597 ' O ' ' CD1' ' A' ' 11' ' ' PHE . 34.9 mtt -96.58 -78.87 0.46 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 111.016 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.523 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -53.43 -32.03 47.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.502 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.2 -32.78 85.29 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.506 1.129 . . . . 0.0 110.99 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -92.24 -20.19 21.42 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 0.785 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 7' ' ' MET . 9.2 m-30 -73.98 -41.45 61.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.583 1.177 . . . . 0.0 110.946 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.502 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.2 OUTLIER -43.22 -37.24 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 -179.926 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.433 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.27 -60.23 2.33 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.8 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 77.4 t -41.93 -27.7 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.433 ' N ' ' C ' ' A' ' 13' ' ' ALA . 34.0 m-85 -80.7 -55.76 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.019 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.48 -42.27 98.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.798 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -70.81 -22.58 62.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.8 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -74.42 -33.29 62.94 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.493 1.12 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 111.064 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 111.063 -0.815 . . . . 0.0 111.063 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.23 -17.07 9.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 0.801 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' MET . . . . . 0.559 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 14.8 mtt -101.45 -73.68 0.64 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.915 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.529 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.16 -20.83 7.42 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.44 1.087 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.499 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.23 -33.1 77.29 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.533 1.146 . . . . 0.0 111.045 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.44 -19.93 20.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 0.748 . . . . 0.0 109.311 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.559 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 8.1 m-30 -74.93 -38.97 61.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.98 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -44.66 -38.32 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.365 179.976 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.405 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -71.39 -56.32 6.21 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.423 1.077 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 90.1 t -49.35 -22.77 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.405 ' N ' ' C ' ' A' ' 13' ' ' ALA . 10.6 t80 -87.11 -51.59 5.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.7 tp -63.83 -49.38 73.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.367 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.68 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -57.34 -29.08 63.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.241 -179.939 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.44 -38.02 65.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 111.002 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.973 0 N-CA-C 110.95 -0.86 . . . . 0.0 110.95 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 13.3 mm-40 -52.46 -20.63 3.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 0.738 . . . . 0.0 110.249 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' MET . . . . . 0.429 ' O ' ' N ' ' A' ' 10' ' ' ALA . 0.5 OUTLIER -94.31 -81.36 0.38 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 111.065 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.428 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -50.11 -23.37 2.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.478 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -78.62 -32.3 42.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.541 1.151 . . . . 0.0 110.998 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 7' ' ' MET . . . -91.89 -21.04 20.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 0.742 . . . . 0.0 109.35 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 -77.57 -39.72 44.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.386 1.053 . . . . 0.0 111.038 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.478 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.14 -38.66 2.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.342 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.12 -50.48 16.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.422 HG23 ' O ' ' A' ' 10' ' ' ALA . 73.7 t -51.61 -21.02 1.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -88.34 -50.81 6.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.578 1.174 . . . . 0.0 111.035 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 51.7 tp -63.96 -50.43 68.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.423 1.077 . . . . 0.0 109.299 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.645 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -54.93 -29.76 57.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.14 -48.93 31.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 -179.94 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -52.86 -20.3 3.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 0.779 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' MET . . . . . 0.41 ' O ' ' N ' ' A' ' 10' ' ' ALA . 5.1 mtm -94.49 -80.68 0.4 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.494 ' O ' HG13 ' A' ' 12' ' ' VAL . . . -50.88 -22.76 2.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.478 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -79.0 -32.52 39.59 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.552 1.158 . . . . 0.0 111.008 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.435 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -92.23 -21.02 20.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 109.349 179.92 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -78.09 -38.39 44.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.409 1.068 . . . . 0.0 110.994 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.494 HG13 ' O ' ' A' ' 8' ' ' ALA . 0.5 OUTLIER -46.63 -37.86 3.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.591 1.182 . . . . 0.0 109.307 -179.952 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.402 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -75.74 -50.58 14.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.435 HG23 ' O ' ' A' ' 10' ' ' ALA . 80.3 t -51.69 -20.81 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.402 ' N ' ' C ' ' A' ' 13' ' ' ALA . 11.9 t80 -88.26 -51.55 5.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.416 1.073 . . . . 0.0 110.983 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 52.6 tp -63.08 -50.26 71.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 109.284 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 1.005 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -55.85 -29.23 59.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 109.307 -179.943 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.86 -38.71 61.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.559 1.162 . . . . 0.0 109.252 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 111.065 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 110.993 -0.843 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.67 -17.63 9.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.537 0.786 . . . . 0.0 110.267 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 5.9 mtt -102.79 -69.3 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 111.044 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.38 -17.44 20.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.308 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.494 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.38 -29.74 75.46 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.494 1.121 . . . . 0.0 111.009 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.403 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.14 -19.01 24.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 0.741 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' VAL . 5.0 t80 -73.2 -45.47 56.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.969 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.0 OUTLIER -40.31 -43.37 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.273 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.415 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.14 -56.91 4.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.607 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 55.0 t -45.69 -25.2 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.415 ' N ' ' C ' ' A' ' 13' ' ' ALA . 50.5 t80 -84.38 -50.03 8.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 110.97 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.3 tp -65.35 -40.77 94.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.614 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -71.95 -23.05 61.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.607 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.02 -17.32 37.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.6 mmt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.957 -179.95 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.444 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.529 0.951 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -52.83 -20.32 3.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.75 . . . . 0.0 110.277 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -94.35 -80.76 0.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 110.999 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.494 ' O ' HG13 ' A' ' 12' ' ' VAL . . . -50.84 -22.88 2.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.475 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -78.84 -32.22 41.38 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.442 1.089 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.435 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -92.28 -20.73 20.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 0.764 . . . . 0.0 109.297 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.5 m-85 -78.62 -38.21 40.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.494 HG13 ' O ' ' A' ' 8' ' ' ALA . 0.5 OUTLIER -46.81 -37.95 3.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.275 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.64 -51.01 13.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.435 HG23 ' O ' ' A' ' 10' ' ' ALA . 74.5 t -50.73 -21.47 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.221 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 40.0 t80 -89.01 -49.81 6.54 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.555 1.159 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -64.65 -45.89 84.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.078 . . . . 0.0 109.346 179.92 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.691 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -61.53 -27.5 68.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.507 1.129 . . . . 0.0 109.357 179.954 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.09 -39.12 66.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 109.31 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 111.042 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.057 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -51.7 -21.34 2.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 0.801 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 36.3 mtt -101.85 -69.07 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 111.002 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.04 -21.92 3.59 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.419 1.074 . . . . 0.0 109.298 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -56.47 -28.58 55.91 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.7 -18.32 22.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 0.759 . . . . 0.0 109.358 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -76.45 -37.97 56.16 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 111.021 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.14 -39.26 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.332 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.444 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.65 -57.1 4.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.653 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 73.4 t -42.97 -26.95 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.093 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' PHE . . . . . 0.444 ' N ' ' C ' ' A' ' 13' ' ' ALA . 60.4 t80 -82.69 -57.01 3.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 111.02 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 49.6 tp -59.04 -41.19 87.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.231 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.761 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -71.25 -23.47 62.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.36 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.653 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -84.35 -17.54 39.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.358 179.933 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.033 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 11.8 m-80 -124.08 74.11 1.27 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 3.4 m -150.4 82.93 1.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 110.421 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.17 -33.17 6.31 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.449 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -46.0 -31.23 4.18 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.427 1.079 . . . . 0.0 110.98 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.74 -18.94 5.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 0.746 . . . . 0.0 110.309 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.566 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 19.2 mtt -99.36 -73.89 0.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.428 1.08 . . . . 0.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.525 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.42 -20.34 7.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.5 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.39 -33.05 76.5 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.575 1.172 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.67 -19.82 20.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 0.801 . . . . 0.0 109.337 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.566 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 7.8 m-30 -75.68 -37.82 59.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.988 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.56 -37.93 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.913 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.404 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -71.54 -56.41 5.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 88.5 t -49.5 -22.62 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.404 ' N ' ' C ' ' A' ' 13' ' ' ALA . 25.0 t80 -87.11 -51.73 5.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 111.001 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.2 tp -63.88 -49.7 71.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.25 -179.919 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.705 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.62 -29.15 61.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.369 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.423 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.04 -39.54 65.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.45 -0.11 40.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 0.0 111.037 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.465 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.7 t80 -90.7 -24.48 20.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 111.031 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.423 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 36.5 m-85 -50.71 -70.5 0.08 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.135 . . . . 0.0 110.948 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -139.91 14.53 2.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.145 . . . . 0.0 110.3 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -59.62 -56.87 22.52 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.512 1.132 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.787 HD12 ' N ' ' A' ' 25' ' ' LYS . 4.0 pp -42.45 -51.78 4.88 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.462 0.743 . . . . 0.0 109.252 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.787 ' N ' HD12 ' A' ' 24' ' ' LEU . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.251 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 2' ' ' ASN . 0.6 OUTLIER . . . . . 0 N--CA 1.455 -0.222 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.417 ' CB ' ' O ' ' A' ' 1' ' ' LYS . 19.3 t-20 75.93 155.95 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 109.261 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 46.9 p 45.9 72.75 0.2 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 110.414 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -109.25 -31.04 7.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -76.84 -30.06 56.49 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.495 1.122 . . . . 0.0 110.954 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -18.62 7.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 0.785 . . . . 0.0 110.267 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -100.96 -71.61 0.7 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 111.064 179.898 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.82 -19.24 10.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -62.89 -29.19 73.4 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.458 1.099 . . . . 0.0 110.956 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.534 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.23 -19.05 24.6 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.582 0.813 . . . . 0.0 109.299 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' PHE . 8.6 t80 -73.97 -44.69 53.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.095 . . . . 0.0 111.012 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.28 -38.91 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.59 -51.67 8.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.534 HG23 ' O ' ' A' ' 10' ' ' ALA . 72.4 t -54.72 -18.8 3.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' PHE . 11.3 t80 -92.7 -39.41 11.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 111.019 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -75.6 -46.67 30.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.986 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -59.08 -28.13 66.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 109.214 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.595 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -75.4 -39.14 59.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.336 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.12 -0.01 53.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.412 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 5.0 t80 -94.54 -52.29 4.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 110.982 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.595 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 3.9 p90 -67.08 -40.66 87.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 111.02 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.564 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 0.0 OUTLIER -70.06 -47.15 63.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.574 1.171 . . . . 0.0 110.289 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -42.26 -55.41 4.34 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.504 1.128 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.493 ' O ' ' CE ' ' A' ' 25' ' ' LYS . 0.4 OUTLIER -41.04 148.62 0.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 0.763 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.493 ' CE ' ' O ' ' A' ' 24' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.499 1.124 . . . . 0.0 109.236 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.8 tttt . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 5.6 p-10 -100.1 107.9 19.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.237 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 11.4 p 38.69 68.64 0.32 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 110.422 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.62 -33.25 7.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.344 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.444 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -76.01 -33.27 50.73 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.586 1.179 . . . . 0.0 110.967 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -55.31 -18.64 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 0.736 . . . . 0.0 110.253 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 31.4 mtt -99.47 -73.54 0.62 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.586 1.179 . . . . 0.0 111.018 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.11 -20.26 9.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.327 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.487 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.34 -29.51 74.74 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.574 1.171 . . . . 0.0 110.954 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.553 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -89.79 -19.16 25.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 0.762 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.457 ' CE1' ' HB2' ' A' ' 15' ' ' PHE . 5.0 t80 -73.48 -45.82 51.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.512 1.133 . . . . 0.0 110.922 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.487 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.52 -41.6 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 0.0 109.263 -179.917 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -76.85 -53.41 7.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.553 HG23 ' O ' ' A' ' 10' ' ' ALA . 74.6 t -51.77 -21.06 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.457 ' HB2' ' CE1' ' A' ' 11' ' ' PHE . 68.8 t80 -87.03 -50.0 6.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 51.7 tp -66.48 -50.37 63.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.703 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.5 -28.98 61.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.44 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -73.19 -39.31 65.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.317 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.59 -0.14 40.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 111.057 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.465 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.8 t80 -90.7 -24.46 20.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.426 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 37.1 m-85 -50.83 -56.45 12.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 111.057 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.22 -27.64 69.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 110.305 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -47.01 -32.08 6.07 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.527 1.142 . . . . 0.0 110.968 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.18 -163.65 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 0.769 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 14.4 p-10 -44.13 121.6 2.57 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.085 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 12.0 p 39.08 62.82 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.452 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -74.4 -33.58 63.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -69.35 -24.3 76.1 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.559 1.162 . . . . 0.0 111.035 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -57.53 -16.72 10.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.552 0.795 . . . . 0.0 110.353 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 13.8 mtm -104.62 -67.12 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.53 -16.01 33.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.49 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.26 -29.7 75.29 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.518 1.137 . . . . 0.0 111.029 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.525 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.48 -18.8 24.7 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.469 0.747 . . . . 0.0 109.367 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.417 ' O ' ' N ' ' A' ' 15' ' ' PHE . 8.8 t80 -73.2 -45.21 57.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 110.979 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.45 -42.76 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.67 -54.35 7.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.673 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 78.8 t -50.38 -22.0 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.161 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.417 ' N ' ' O ' ' A' ' 11' ' ' PHE . 58.4 t80 -84.08 -53.43 5.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 111.026 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 49.6 tp -65.36 -48.96 71.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.991 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -60.61 -27.04 67.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.673 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -77.49 -30.25 52.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.443 ' O ' HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -93.96 -0.17 55.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 111.052 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.402 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 4.8 t80 -92.36 -33.59 14.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.415 1.072 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.45 ' CD2' ' HA ' ' A' ' 18' ' ' ALA . 34.2 m-85 -39.85 -54.6 2.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.425 1.078 . . . . 0.0 110.984 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.435 ' HB2' HD22 ' A' ' 24' ' ' LEU . 2.8 mt-10 -38.45 -30.29 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 110.293 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 21' ' ' TYR . . . 86.16 4.62 83.91 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.483 1.115 . . . . 0.0 110.995 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.443 HD21 ' O ' ' A' ' 19' ' ' MET . 2.0 pt? -61.09 -164.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 0.724 . . . . 0.0 109.265 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.416 ' N ' ' HG ' ' A' ' 24' ' ' LEU . 3.2 mtmt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -40.67 156.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 17.3 p -71.12 62.55 0.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.375 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.8 -29.69 25.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.432 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -72.62 -33.43 60.74 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.468 1.105 . . . . 0.0 110.963 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -55.98 -18.14 8.56 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.479 0.752 . . . . 0.0 110.257 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 2.0 mmt -99.26 -70.67 0.72 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.408 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -55.85 -22.95 27.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.234 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 5' ' ' GLY . . . -76.27 -30.75 56.51 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.53 1.144 . . . . 0.0 111.0 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.62 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.13 -19.77 23.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 0.747 . . . . 0.0 109.334 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' PHE . 6.6 t80 -75.24 -46.17 35.48 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.551 1.157 . . . . 0.0 111.043 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.423 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.22 -39.09 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 179.939 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.33 -51.51 9.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.62 HG23 ' O ' ' A' ' 10' ' ' ALA . 70.7 t -54.51 -18.94 3.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.078 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' PHE . 33.1 t80 -92.94 -40.24 10.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.11 . . . . 0.0 110.931 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.14 -46.89 39.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.249 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.991 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.54 -28.48 65.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.432 1.082 . . . . 0.0 109.296 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.594 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -75.84 -38.61 57.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.238 -179.931 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -83.97 -0.16 50.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.464 1.103 . . . . 0.0 110.993 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.405 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 5.0 t80 -95.02 -51.99 4.42 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.594 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 4.2 p90 -69.34 -40.11 77.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 110.95 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.554 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 0.0 OUTLIER -80.41 3.46 21.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.425 1.078 . . . . 0.0 110.25 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.64 7.75 79.34 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.45 1.094 . . . . 0.0 110.996 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.591 HD12 ' HG3' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -140.17 -53.63 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 0.74 . . . . 0.0 109.286 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.591 ' HG3' HD12 ' A' ' 24' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.221 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.5 tttt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.246 -0.65 . . . . 0.0 109.246 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -58.58 159.15 6.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 109.291 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.9 p 41.77 81.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.312 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -110.38 -31.59 7.23 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.4 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -82.17 -34.92 22.41 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.505 1.128 . . . . 0.0 111.042 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -54.68 -18.95 5.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 0.772 . . . . 0.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.93 -71.34 0.68 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 111.013 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.436 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -54.21 -26.14 26.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.589 1.181 . . . . 0.0 109.283 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.416 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -75.92 -31.02 56.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.624 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.15 -20.0 23.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 0.772 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' PHE . 6.4 t80 -75.14 -46.45 34.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.436 HG22 ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -41.19 -38.72 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.338 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.62 -51.38 9.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.624 HG23 ' O ' ' A' ' 10' ' ' ALA . 69.9 t -54.81 -18.74 3.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.423 1.077 . . . . 0.0 109.269 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' PHE . 30.0 t80 -92.75 -39.67 11.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.489 1.118 . . . . 0.0 111.032 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.84 -46.92 33.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.991 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.55 -28.54 65.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 -179.956 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.585 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -75.74 -38.41 58.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.587 1.18 . . . . 0.0 109.357 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -84.08 -0.06 50.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 110.996 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.403 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 5.0 t80 -95.41 -52.05 4.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.996 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.585 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 4.0 p90 -69.31 -39.87 78.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.614 1.196 . . . . 0.0 110.972 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.548 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 12.0 pt-20 -81.34 -27.17 35.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.329 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.72 43.5 3.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.422 1.076 . . . . 0.0 110.982 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.488 ' CD1' ' O ' ' A' ' 21' ' ' TYR . 1.7 mt -62.26 -47.12 85.75 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.515 0.773 . . . . 0.0 109.322 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.455 1.097 . . . . 0.0 109.262 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 7.1 ttpt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 81.4 m-20 -113.45 122.69 48.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.103 . . . . 0.0 109.356 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 63.0 p -88.95 66.3 7.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 0.0 110.428 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -107.88 -31.89 7.82 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.451 1.094 . . . . 0.0 109.278 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.417 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -54.1 -28.96 43.1 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.517 1.136 . . . . 0.0 111.059 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -54.78 -18.95 5.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 0.741 . . . . 0.0 110.292 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.571 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 38.3 mtm -99.59 -73.64 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 110.996 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.524 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.55 -20.17 7.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.422 1.077 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.498 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.45 -32.93 76.0 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.515 1.134 . . . . 0.0 110.97 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.7 -19.91 20.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.553 0.796 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.571 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 7.8 m-30 -75.44 -37.98 60.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.969 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.498 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.67 -37.86 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.348 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 15' ' ' PHE . . . -71.28 -61.28 1.83 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.409 1.068 . . . . 0.0 109.321 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.632 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 84.9 t -41.02 -28.52 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 13' ' ' ALA . 48.4 t80 -80.91 -52.34 7.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 111.037 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 57.6 tp -62.35 -43.35 99.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 109.37 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.549 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -69.33 -23.76 63.83 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.485 1.116 . . . . 0.0 109.349 179.936 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.632 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -84.25 -17.69 38.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 109.247 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.98 -34.38 68.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.418 1.074 . . . . 0.0 110.995 -179.921 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 -48.77 -55.82 10.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.402 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 97.2 m-85 -40.11 -48.56 2.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -77.01 -37.99 53.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 110.329 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -38.76 -43.73 1.73 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.553 1.158 . . . . 0.0 111.02 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.27 -60.07 2.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 0.725 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.7 m120 62.92 125.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.237 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.461 ' O ' HG22 ' A' ' 3' ' ' THR . 22.5 m -112.39 60.33 0.63 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.64 1.213 . . . . 0.0 110.334 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -99.34 -33.98 10.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -78.87 -42.85 12.04 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 0.0 110.955 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 -53.79 -19.68 4.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 0.752 . . . . 0.0 110.274 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -94.56 -73.94 0.56 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 111.057 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.435 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -52.71 -28.05 20.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.417 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -73.92 -30.48 61.35 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.621 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.06 -19.72 24.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.763 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.558 ' CE1' ' HB2' ' A' ' 15' ' ' PHE . 4.1 t80 -75.11 -46.83 31.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.94 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.435 HG22 ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -40.9 -38.77 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.105 . . . . 0.0 109.257 -179.954 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.61 -51.38 9.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.621 HG23 ' O ' ' A' ' 10' ' ' ALA . 70.5 t -54.62 -18.9 3.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.558 ' HB2' ' CE1' ' A' ' 11' ' ' PHE . 68.3 t80 -92.78 -39.58 11.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 111.016 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -75.06 -46.53 34.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.242 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.994 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.83 -28.57 66.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.602 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -75.53 -38.95 58.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.29 -0.09 53.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.933 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.403 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 5.0 t80 -94.54 -52.43 4.32 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.487 1.117 . . . . 0.0 110.928 -179.883 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.602 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 3.9 p90 -66.76 -40.78 88.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.58 1.175 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.567 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 3.0 tt0 -58.31 -46.11 86.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.325 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 25' ' ' LYS . . . -39.2 -56.65 2.25 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.497 1.123 . . . . 0.0 111.037 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 63.73 -79.58 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 0.758 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' GLY . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 109.349 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.5 mttt . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.24 -0.652 . . . . 0.0 109.24 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.409 ' C ' HG23 ' A' ' 3' ' ' THR . 84.6 m-20 -92.98 99.44 12.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.409 HG23 ' C ' ' A' ' 2' ' ' ASN . 49.1 p -150.56 61.6 0.95 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.351 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -85.21 -27.2 26.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 109.262 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -79.82 -29.12 48.65 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.48 1.112 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -56.23 -17.74 8.37 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.549 0.793 . . . . 0.0 110.352 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 40.6 mtt -101.98 -70.58 0.74 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 111.028 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.42 -18.11 16.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.496 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.35 -29.86 75.82 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.528 1.143 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.448 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.0 -19.24 24.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 0.761 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.405 ' O ' ' C ' ' A' ' 12' ' ' VAL . 8.2 t80 -72.88 -45.7 56.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.974 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.27 -43.5 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 109.321 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.406 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.64 -55.92 5.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 109.318 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.603 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 52.9 t -46.86 -24.24 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.406 ' N ' ' C ' ' A' ' 13' ' ' ALA . 22.1 t80 -86.43 -47.23 9.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 110.97 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.09 -41.32 86.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.546 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -72.2 -22.56 61.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 109.354 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.603 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.02 -17.26 38.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.181 . . . . 0.0 109.327 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.52 -32.29 66.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 110.95 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.404 ' C ' ' N ' ' A' ' 22' ' ' GLU . 37.8 m-85 -50.7 -55.41 16.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.403 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 96.9 m-85 -40.41 -29.37 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 111.025 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.675 ' CA ' HD12 ' A' ' 24' ' ' LEU . 3.7 mt-10 -101.94 -60.17 1.58 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.137 . . . . 0.0 110.335 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 43.62 26.23 0.67 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.512 1.132 . . . . 0.0 110.985 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.675 HD12 ' CA ' ' A' ' 22' ' ' GLU . 2.2 mp -94.13 -178.16 4.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 0.749 . . . . 0.0 109.225 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.286 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 6.0 m-20 60.81 92.49 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.31 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.534 ' O ' HG22 ' A' ' 3' ' ' THR . 15.8 m -84.19 59.96 5.65 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.476 1.11 . . . . 0.0 110.427 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -120.39 20.18 11.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -104.73 -32.17 4.25 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -19.7 6.74 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 0.78 . . . . 0.0 110.299 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -98.89 -73.94 0.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -54.07 -20.59 6.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 109.347 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.42 -29.7 75.37 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 0.0 111.046 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.467 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -89.73 -19.26 24.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 0.76 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.403 ' O ' ' C ' ' A' ' 12' ' ' VAL . 9.1 t80 -73.26 -45.92 52.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 0.0 110.963 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.4 -43.21 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.518 1.136 . . . . 0.0 109.319 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.88 -55.69 5.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.399 1.062 . . . . 0.0 109.267 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.606 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 53.2 t -47.09 -24.11 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 31.4 t80 -86.52 -47.33 9.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 111.032 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -67.03 -41.23 86.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.56 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -72.3 -22.56 61.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.606 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.03 -17.16 38.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.69 -32.07 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.932 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 37.8 m-85 -50.82 -55.25 17.77 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.529 1.143 . . . . 0.0 111.047 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.401 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 97.1 m-85 -40.65 -52.49 2.9 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.489 1.118 . . . . 0.0 110.976 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -53.26 -58.69 6.21 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.405 1.066 . . . . 0.0 110.259 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.48 47.55 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.496 1.122 . . . . 0.0 110.981 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.44 -65.05 0.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 0.767 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 26.6 t30 -171.73 110.71 0.29 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.314 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.556 HG23 ' HG3' ' A' ' 6' ' ' GLU . 2.7 m -98.56 72.39 2.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 110.362 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.69 -33.64 6.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.543 1.152 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -63.95 -30.08 76.7 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.474 1.109 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLU . . . . . 0.556 ' HG3' HG23 ' A' ' 3' ' ' THR . 0.8 OUTLIER -51.22 -21.57 2.15 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 0.752 . . . . 0.0 110.285 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 29.6 mtt -100.5 -70.72 0.73 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 110.958 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -51.42 -22.35 2.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.122 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -56.11 -28.49 54.11 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.549 1.155 . . . . 0.0 111.014 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.67 -18.0 22.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 109.291 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -77.3 -37.15 53.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.4 OUTLIER -46.3 -38.27 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.404 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -74.91 -51.6 13.38 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 88.7 t -51.02 -21.18 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.404 ' N ' ' C ' ' A' ' 13' ' ' ALA . 12.9 t80 -87.93 -51.99 5.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 58.4 tp -62.84 -49.69 73.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.285 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.719 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.62 -29.19 61.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.424 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.17 -39.31 65.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.294 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.66 -0.12 41.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.462 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.8 t80 -90.96 -24.33 20.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.981 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.527 ' O ' HD23 ' A' ' 24' ' ' LEU . 35.6 m-85 -50.34 -62.0 1.84 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 111.013 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -69.93 -20.33 63.35 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.569 1.168 . . . . 0.0 110.311 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -90.81 37.32 3.4 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.525 1.14 . . . . 0.0 110.968 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.527 HD23 ' O ' ' A' ' 21' ' ' TYR . 0.3 OUTLIER -143.62 164.04 31.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 0.723 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.516 ' N ' HD12 ' A' ' 24' ' ' LEU . 5.6 pttm . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.446 1.091 . . . . 0.0 109.267 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -112.92 19.57 17.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.496 ' O ' HG22 ' A' ' 3' ' ' THR . 2.9 m -129.6 73.65 1.54 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.38 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.84 -32.35 6.65 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.435 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -67.86 -23.13 74.18 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.481 1.113 . . . . 0.0 110.967 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLU . . . . . 0.404 ' HB2' HG23 ' A' ' 3' ' ' THR . 1.1 tm-20 -57.92 -16.65 12.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.447 0.733 . . . . 0.0 110.337 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 5.2 mtt -104.69 -66.67 0.95 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 111.02 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.84 -16.17 38.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.33 -29.55 74.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.523 1.14 . . . . 0.0 110.967 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.423 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.48 -18.99 24.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 0.769 . . . . 0.0 109.323 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' VAL . 6.3 t80 -73.01 -45.24 58.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.974 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.33 -43.3 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.69 -56.03 5.51 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.593 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 53.5 t -47.02 -24.18 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 39.0 t80 -86.48 -46.75 9.9 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.539 1.15 . . . . 0.0 111.039 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.38 -41.67 84.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.336 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.546 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.1 pp -71.92 -22.66 61.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.593 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.29 -17.02 38.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.85 -31.52 64.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.993 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 37.4 m-85 -50.9 -52.35 42.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 111.029 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 90.5 m-85 -46.92 -48.52 21.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.088 . . . . 0.0 110.975 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -87.5 14.79 7.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 0.0 110.248 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.54 -42.97 1.77 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.1 mp -47.82 173.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.554 0.796 . . . . 0.0 109.315 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 109.222 179.951 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -73.45 129.49 38.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 98.2 m 40.69 65.98 0.7 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 110.47 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.42 -33.77 6.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -62.47 -34.33 89.07 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.397 1.061 . . . . 0.0 110.976 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 -54.8 -18.89 5.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.753 . . . . 0.0 110.329 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.56 ' HG3' ' CZ ' ' A' ' 11' ' ' PHE . 0.0 OUTLIER -97.47 -79.17 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.98 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.525 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -50.72 -22.9 2.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.405 1.065 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.496 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -55.87 -30.68 57.33 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.545 1.153 . . . . 0.0 111.025 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -94.22 -18.45 21.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 0.759 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.56 ' CZ ' ' HG3' ' A' ' 7' ' ' MET . 10.3 m-30 -74.82 -38.25 62.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.984 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.2 OUTLIER -44.39 -38.76 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.0 -54.89 8.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 93.9 t -50.02 -22.16 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.305 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 81.9 t80 -87.06 -51.63 5.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.5 tp -64.09 -49.7 71.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.389 1.056 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.671 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.87 -29.06 62.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 0.0 109.351 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.423 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.0 -39.4 66.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.323 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.3 -0.1 39.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 110.973 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.467 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.8 t80 -90.74 -24.12 20.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.423 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 38.1 m-85 -51.74 -72.41 0.05 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 111.049 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.456 ' HB2' ' CD2' ' A' ' 24' ' ' LEU . 3.1 mm-40 -139.66 13.24 2.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.574 1.171 . . . . 0.0 110.294 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 85.82 -45.58 3.5 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.53 1.144 . . . . 0.0 111.01 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.456 ' CD2' ' HB2' ' A' ' 22' ' ' GLU . 1.1 pt? -49.16 -42.82 41.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 0.791 . . . . 0.0 109.259 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.6 mtmp? . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.25 -179.961 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 15.8 t-20 178.93 128.69 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 109.29 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 30.0 p -124.6 61.79 1.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.381 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -110.26 -29.61 8.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.326 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -75.46 -0.01 61.46 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.463 1.102 . . . . 0.0 111.046 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 13.5 tt0 -81.84 -14.17 56.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 0.758 . . . . 0.0 110.27 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.597 ' O ' ' CD1' ' A' ' 11' ' ' PHE . 34.9 mtt -96.58 -78.87 0.46 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 111.016 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.523 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -53.43 -32.03 47.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.502 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.2 -32.78 85.29 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.506 1.129 . . . . 0.0 110.99 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -92.24 -20.19 21.42 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 0.785 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 7' ' ' MET . 9.2 m-30 -73.98 -41.45 61.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.583 1.177 . . . . 0.0 110.946 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.502 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.2 OUTLIER -43.22 -37.24 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 -179.926 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.433 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.27 -60.23 2.33 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.8 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 77.4 t -41.93 -27.7 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.433 ' N ' ' C ' ' A' ' 13' ' ' ALA . 34.0 m-85 -80.7 -55.76 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.019 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.48 -42.27 98.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.798 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -70.81 -22.58 62.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.8 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -74.42 -33.29 62.94 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.493 1.12 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.499 ' O ' ' CA ' ' A' ' 23' ' ' GLY . 0.0 OUTLIER -57.55 -25.11 59.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 111.064 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 40.7 m-85 -67.79 -33.64 75.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 111.038 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.594 ' CE2' ' HA ' ' A' ' 18' ' ' ALA . 11.5 m-85 -37.82 -66.28 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.943 -179.942 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -142.14 14.99 2.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.276 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.499 ' CA ' ' O ' ' A' ' 19' ' ' MET . . . -100.35 47.72 1.24 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.518 1.136 . . . . 0.0 111.015 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.7 mp -75.7 -63.31 1.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 0.0 109.329 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.435 1.084 . . . . 0.0 109.332 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.416 ' O ' ' C ' ' A' ' 3' ' ' THR . 3.1 m120 -175.86 159.58 2.25 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.415 1.072 . . . . 0.0 109.367 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.416 ' C ' ' O ' ' A' ' 2' ' ' ASN . 66.0 p 37.24 66.35 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.423 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.15 -30.69 60.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.155 . . . . 0.0 109.322 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -65.3 -30.17 77.05 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.466 1.104 . . . . 0.0 111.063 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.23 -17.07 9.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 0.801 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.559 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 14.8 mtt -101.45 -73.68 0.64 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.915 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.529 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.16 -20.83 7.42 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.44 1.087 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.499 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.23 -33.1 77.29 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.533 1.146 . . . . 0.0 111.045 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.44 -19.93 20.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 0.748 . . . . 0.0 109.311 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.559 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 8.1 m-30 -74.93 -38.97 61.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.98 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -44.66 -38.32 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.365 179.976 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.405 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -71.39 -56.32 6.21 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.423 1.077 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 90.1 t -49.35 -22.77 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.405 ' N ' ' C ' ' A' ' 13' ' ' ALA . 10.6 t80 -87.11 -51.59 5.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.7 tp -63.83 -49.38 73.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.367 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.68 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -57.34 -29.08 63.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.241 -179.939 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.448 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.44 -38.02 65.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -78.78 -8.21 58.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 111.002 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.495 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.2 t80 -81.95 -22.97 36.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.526 1.141 . . . . 0.0 111.048 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.448 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 35.4 m-85 -54.27 -71.35 0.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.568 1.167 . . . . 0.0 111.031 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 10.1 mm-40 -141.82 14.81 2.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.138 . . . . 0.0 110.257 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.91 20.64 70.79 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.558 1.161 . . . . 0.0 111.061 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.886 HD12 ' N ' ' A' ' 25' ' ' LYS . 1.8 pp -122.19 -42.87 2.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.571 0.806 . . . . 0.0 109.261 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.886 ' N ' HD12 ' A' ' 24' ' ' LEU . 10.5 pttm . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 10.8 m120 -117.55 141.31 48.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.456 ' O ' HG22 ' A' ' 3' ' ' THR . 19.6 m -72.48 62.94 0.55 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 110.369 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -119.71 16.78 12.77 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.261 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -102.12 -41.31 2.45 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.409 1.068 . . . . 0.0 110.95 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 13.3 mm-40 -52.46 -20.63 3.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 0.738 . . . . 0.0 110.249 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.429 ' O ' ' N ' ' A' ' 10' ' ' ALA . 0.5 OUTLIER -94.31 -81.36 0.38 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 111.065 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.428 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -50.11 -23.37 2.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.478 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -78.62 -32.3 42.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.541 1.151 . . . . 0.0 110.998 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 7' ' ' MET . . . -91.89 -21.04 20.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 0.742 . . . . 0.0 109.35 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 -77.57 -39.72 44.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.386 1.053 . . . . 0.0 111.038 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.478 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.14 -38.66 2.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.342 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.12 -50.48 16.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.422 HG23 ' O ' ' A' ' 10' ' ' ALA . 73.7 t -51.61 -21.02 1.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -88.34 -50.81 6.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.578 1.174 . . . . 0.0 111.035 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 51.7 tp -63.96 -50.43 68.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.423 1.077 . . . . 0.0 109.299 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.645 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -54.93 -29.76 57.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.591 ' HA ' ' CE2' ' A' ' 21' ' ' TYR . . . -73.14 -48.93 31.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.04 -2.17 20.14 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 -179.94 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.464 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 5.1 t80 -95.25 -24.14 16.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.973 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.591 ' CE2' ' HA ' ' A' ' 18' ' ' ALA . 6.9 m-85 -37.62 -66.5 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.692 ' CA ' HD12 ' A' ' 24' ' ' LEU . 1.7 mt-10 -89.01 -59.05 2.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 42.1 27.14 0.39 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.12 . . . . 0.0 110.968 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.692 HD12 ' CA ' ' A' ' 22' ' ' GLU . 2.4 mp -93.73 -179.25 4.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 0.759 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 109.367 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -44.69 128.85 6.89 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.484 1.115 . . . . 0.0 109.351 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.494 ' O ' HG22 ' A' ' 3' ' ' THR . 6.7 m -74.69 67.44 1.57 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.452 1.095 . . . . 0.0 110.395 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -103.17 -31.05 10.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.428 1.08 . . . . 0.0 109.338 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -56.21 -32.29 60.03 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.575 1.172 . . . . 0.0 110.983 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -52.86 -20.3 3.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 0.779 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' MET . . . . . 0.41 ' O ' ' N ' ' A' ' 10' ' ' ALA . 5.1 mtm -94.49 -80.68 0.4 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.494 ' O ' HG13 ' A' ' 12' ' ' VAL . . . -50.88 -22.76 2.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.478 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -79.0 -32.52 39.59 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.552 1.158 . . . . 0.0 111.008 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.435 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -92.23 -21.02 20.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 109.349 179.92 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -78.09 -38.39 44.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.409 1.068 . . . . 0.0 110.994 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.494 HG13 ' O ' ' A' ' 8' ' ' ALA . 0.5 OUTLIER -46.63 -37.86 3.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.591 1.182 . . . . 0.0 109.307 -179.952 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.402 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -75.74 -50.58 14.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.435 HG23 ' O ' ' A' ' 10' ' ' ALA . 80.3 t -51.69 -20.81 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.402 ' N ' ' C ' ' A' ' 13' ' ' ALA . 11.9 t80 -88.26 -51.55 5.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.416 1.073 . . . . 0.0 110.983 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 52.6 tp -63.08 -50.26 71.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 109.284 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 1.005 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -55.85 -29.23 59.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 109.307 -179.943 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.589 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -74.86 -38.71 61.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.559 1.162 . . . . 0.0 109.252 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -84.11 -0.06 50.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 111.065 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.407 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 4.9 t80 -95.19 -52.2 4.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 111.011 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.589 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 4.0 p90 -68.64 -40.4 80.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.558 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 7.9 pt-20 -42.14 -28.06 0.17 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.572 1.17 . . . . 0.0 110.321 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.419 ' N ' ' C ' ' A' ' 21' ' ' TYR . . . -91.37 37.04 3.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.491 1.119 . . . . 0.0 111.036 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' TYR . 10.8 mt -91.81 52.73 2.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.564 0.803 . . . . 0.0 109.335 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.3 ptpp? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.345 -179.959 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.655 ' CD ' ' HB3' ' A' ' 4' ' ' ALA . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 28.8 m-20 43.9 91.22 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 95.7 m 38.9 64.21 0.81 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.395 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.655 ' HB3' ' CD ' ' A' ' 1' ' ' LYS . . . -111.69 -32.13 6.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -69.95 -26.79 73.9 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.484 1.115 . . . . 0.0 110.993 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.67 -17.63 9.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.537 0.786 . . . . 0.0 110.267 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 5.9 mtt -102.79 -69.3 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 111.044 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.38 -17.44 20.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.308 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.494 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.38 -29.74 75.46 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.494 1.121 . . . . 0.0 111.009 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.403 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.14 -19.01 24.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 0.741 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' VAL . 5.0 t80 -73.2 -45.47 56.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.969 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.0 OUTLIER -40.31 -43.37 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.273 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.415 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.14 -56.91 4.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.607 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 55.0 t -45.69 -25.2 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.415 ' N ' ' C ' ' A' ' 13' ' ' ALA . 50.5 t80 -84.38 -50.03 8.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 110.97 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.3 tp -65.35 -40.77 94.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.614 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -71.95 -23.05 61.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.607 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.02 -17.32 37.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' MET . . . . . 0.44 ' O ' ' N ' ' A' ' 23' ' ' GLY . 2.6 mmt -72.26 -33.34 67.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.957 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 36.9 m-85 -49.08 -52.96 22.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 110.961 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 90.1 m-85 -46.78 -58.68 3.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.912 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -87.63 15.25 7.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 19' ' ' MET . . . -103.75 -41.36 2.16 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -44.05 -67.47 0.28 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.521 0.777 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.249 -179.933 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.7 tptt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 35.5 t-20 176.87 105.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.434 ' O ' HG22 ' A' ' 3' ' ' THR . 7.5 m -108.7 72.5 0.83 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 110.375 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.14 -31.75 7.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.266 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.444 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -53.08 -31.75 41.27 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.493 1.12 . . . . 0.0 110.992 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -52.83 -20.32 3.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.75 . . . . 0.0 110.277 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -94.35 -80.76 0.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 110.999 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.494 ' O ' HG13 ' A' ' 12' ' ' VAL . . . -50.84 -22.88 2.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.475 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -78.84 -32.22 41.38 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.442 1.089 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.435 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -92.28 -20.73 20.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 0.764 . . . . 0.0 109.297 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.5 m-85 -78.62 -38.21 40.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.494 HG13 ' O ' ' A' ' 8' ' ' ALA . 0.5 OUTLIER -46.81 -37.95 3.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.275 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.64 -51.01 13.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.435 HG23 ' O ' ' A' ' 10' ' ' ALA . 74.5 t -50.73 -21.47 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.221 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 40.0 t80 -89.01 -49.81 6.54 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.555 1.159 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -64.65 -45.89 84.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.078 . . . . 0.0 109.346 179.92 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.691 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -61.53 -27.5 68.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.507 1.129 . . . . 0.0 109.357 179.954 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.426 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.09 -39.12 66.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.79 -0.1 41.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 111.042 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' PHE . . . . . 0.472 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.8 t80 -90.84 -24.46 20.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 111.065 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.426 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 36.0 m-85 -50.35 -60.9 2.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 111.054 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -91.89 -29.25 16.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.295 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -42.21 -54.44 4.59 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.466 1.104 . . . . 0.0 111.046 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.65 HD12 ' N ' ' A' ' 25' ' ' LYS . 3.7 pp -40.73 -41.8 1.62 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 0.766 . . . . 0.0 109.316 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.65 ' N ' HD12 ' A' ' 24' ' ' LEU . 3.5 pptp? . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.7 mttp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 82.6 m-20 -113.25 93.77 4.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.118 . . . . 0.0 109.32 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 75.9 p -147.54 62.3 1.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.421 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -99.97 -26.34 14.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.576 1.173 . . . . 0.0 109.361 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.86 -26.94 61.24 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -51.7 -21.34 2.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 0.801 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 36.3 mtt -101.85 -69.07 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 111.002 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.04 -21.92 3.59 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.419 1.074 . . . . 0.0 109.298 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -56.47 -28.58 55.91 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.7 -18.32 22.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 0.759 . . . . 0.0 109.358 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -76.45 -37.97 56.16 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 111.021 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.14 -39.26 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.332 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.444 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.65 -57.1 4.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.653 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 73.4 t -42.97 -26.95 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.093 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' PHE . . . . . 0.444 ' N ' ' C ' ' A' ' 13' ' ' ALA . 60.4 t80 -82.69 -57.01 3.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 111.02 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 49.6 tp -59.04 -41.19 87.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.231 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.761 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -71.25 -23.47 62.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.36 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.653 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -84.35 -17.54 39.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.358 179.933 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -72.05 -33.96 68.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.033 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 37.5 m-85 -49.19 -55.75 11.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 111.069 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' TYR . . . . . 0.553 ' O ' HD23 ' A' ' 24' ' ' LEU . 97.2 m-85 -39.99 -45.72 1.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.443 1.089 . . . . 0.0 110.954 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.474 ' O ' ' CB ' ' A' ' 25' ' ' LYS . 2.5 mt-10 -61.98 -45.33 94.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -41.34 -54.36 3.93 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.498 1.124 . . . . 0.0 110.959 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.553 HD23 ' O ' ' A' ' 21' ' ' TYR . 0.2 OUTLIER -40.86 -35.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 0.772 . . . . 0.0 109.281 -179.91 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.474 ' CB ' ' O ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 179.927 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.449 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.74 -18.94 5.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 0.746 . . . . 0.0 110.309 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . 0.566 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 19.2 mtt -99.36 -73.89 0.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.428 1.08 . . . . 0.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.525 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.42 -20.34 7.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.5 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.39 -33.05 76.5 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.575 1.172 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.67 -19.82 20.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 0.801 . . . . 0.0 109.337 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.566 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 7.8 m-30 -75.68 -37.82 59.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.988 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.56 -37.93 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.913 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.404 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -71.54 -56.41 5.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 88.5 t -49.5 -22.62 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.404 ' N ' ' C ' ' A' ' 13' ' ' ALA . 25.0 t80 -87.11 -51.73 5.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 111.001 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.2 tp -63.88 -49.7 71.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.25 -179.919 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.705 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.62 -29.15 61.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.369 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.04 -39.54 65.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 0.0 111.037 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.531 1.038 0 N-CA-C 110.954 -0.859 . . . . 0.0 110.954 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -18.62 7.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 0.785 . . . . 0.0 110.267 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -100.96 -71.61 0.7 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 111.064 179.898 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.82 -19.24 10.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -62.89 -29.19 73.4 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.458 1.099 . . . . 0.0 110.956 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.534 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.23 -19.05 24.6 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.582 0.813 . . . . 0.0 109.299 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' PHE . 8.6 t80 -73.97 -44.69 53.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.095 . . . . 0.0 111.012 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.28 -38.91 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.59 -51.67 8.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.534 HG23 ' O ' ' A' ' 10' ' ' ALA . 72.4 t -54.72 -18.8 3.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' PHE . 11.3 t80 -92.7 -39.41 11.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 111.019 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -75.6 -46.67 30.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.986 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -59.08 -28.13 66.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 109.214 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.4 -39.14 59.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.336 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.444 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -55.31 -18.64 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 0.736 . . . . 0.0 110.253 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 31.4 mtt -99.47 -73.54 0.62 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.586 1.179 . . . . 0.0 111.018 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.11 -20.26 9.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.327 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.487 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.34 -29.51 74.74 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.574 1.171 . . . . 0.0 110.954 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.553 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -89.79 -19.16 25.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 0.762 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.457 ' CE1' ' HB2' ' A' ' 15' ' ' PHE . 5.0 t80 -73.48 -45.82 51.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.512 1.133 . . . . 0.0 110.922 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.487 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.52 -41.6 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 0.0 109.263 -179.917 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -76.85 -53.41 7.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.553 HG23 ' O ' ' A' ' 10' ' ' ALA . 74.6 t -51.77 -21.06 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.457 ' HB2' ' CE1' ' A' ' 11' ' ' PHE . 68.8 t80 -87.03 -50.0 6.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 51.7 tp -66.48 -50.37 63.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.703 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.5 -28.98 61.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.44 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -73.19 -39.31 65.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.317 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 111.057 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 111.035 -0.826 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -57.53 -16.72 10.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.552 0.795 . . . . 0.0 110.353 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 13.8 mtm -104.62 -67.12 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.53 -16.01 33.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.49 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.26 -29.7 75.29 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.518 1.137 . . . . 0.0 111.029 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.525 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.48 -18.8 24.7 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.469 0.747 . . . . 0.0 109.367 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.417 ' O ' ' N ' ' A' ' 15' ' ' PHE . 8.8 t80 -73.2 -45.21 57.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 110.979 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.45 -42.76 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.67 -54.35 7.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.673 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 78.8 t -50.38 -22.0 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.161 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.417 ' N ' ' O ' ' A' ' 11' ' ' PHE . 58.4 t80 -84.08 -53.43 5.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 111.026 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 49.6 tp -65.36 -48.96 71.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.991 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -60.61 -27.04 67.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.673 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -77.49 -30.25 52.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 111.052 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.432 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.529 0.95 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -55.98 -18.14 8.56 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.479 0.752 . . . . 0.0 110.257 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 2.0 mmt -99.26 -70.67 0.72 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.408 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -55.85 -22.95 27.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.234 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 5' ' ' GLY . . . -76.27 -30.75 56.51 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.53 1.144 . . . . 0.0 111.0 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.62 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.13 -19.77 23.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 0.747 . . . . 0.0 109.334 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' PHE . 6.6 t80 -75.24 -46.17 35.48 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.551 1.157 . . . . 0.0 111.043 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.423 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.22 -39.09 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 179.939 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.33 -51.51 9.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.62 HG23 ' O ' ' A' ' 10' ' ' ALA . 70.7 t -54.51 -18.94 3.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.078 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' PHE . 33.1 t80 -92.94 -40.24 10.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.11 . . . . 0.0 110.931 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.14 -46.89 39.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.249 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.991 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.54 -28.48 65.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.432 1.082 . . . . 0.0 109.296 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.84 -38.61 57.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.238 -179.931 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.464 1.103 . . . . 0.0 110.993 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.4 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.982 0 N-CA-C 111.042 -0.823 . . . . 0.0 111.042 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -54.68 -18.95 5.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 0.772 . . . . 0.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.93 -71.34 0.68 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 111.013 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.436 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -54.21 -26.14 26.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.589 1.181 . . . . 0.0 109.283 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.416 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -75.92 -31.02 56.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.624 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.15 -20.0 23.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 0.772 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' PHE . 6.4 t80 -75.14 -46.45 34.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.436 HG22 ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -41.19 -38.72 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.338 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.62 -51.38 9.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.624 HG23 ' O ' ' A' ' 10' ' ' ALA . 69.9 t -54.81 -18.74 3.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.423 1.077 . . . . 0.0 109.269 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' PHE . 30.0 t80 -92.75 -39.67 11.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.489 1.118 . . . . 0.0 111.032 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.84 -46.92 33.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.991 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.55 -28.54 65.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 -179.956 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.74 -38.41 58.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.587 1.18 . . . . 0.0 109.357 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 110.996 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.417 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 111.059 -0.816 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -54.78 -18.95 5.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 0.741 . . . . 0.0 110.292 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . 0.571 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 38.3 mtm -99.59 -73.64 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 110.996 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.524 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.55 -20.17 7.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.422 1.077 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.498 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.45 -32.93 76.0 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.515 1.134 . . . . 0.0 110.97 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.7 -19.91 20.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.553 0.796 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.571 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 7.8 m-30 -75.44 -37.98 60.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.969 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.498 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.67 -37.86 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.348 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 15' ' ' PHE . . . -71.28 -61.28 1.83 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.409 1.068 . . . . 0.0 109.321 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.632 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 84.9 t -41.02 -28.52 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 13' ' ' ALA . 48.4 t80 -80.91 -52.34 7.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 111.037 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 57.6 tp -62.35 -43.35 99.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 109.37 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.549 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -69.33 -23.76 63.83 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.485 1.116 . . . . 0.0 109.349 179.936 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.632 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -84.25 -17.69 38.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 109.247 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.418 1.074 . . . . 0.0 110.995 -179.921 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 -53.79 -19.68 4.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 0.752 . . . . 0.0 110.274 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -94.56 -73.94 0.56 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 111.057 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.435 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -52.71 -28.05 20.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.417 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -73.92 -30.48 61.35 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.621 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.06 -19.72 24.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.763 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.558 ' CE1' ' HB2' ' A' ' 15' ' ' PHE . 4.1 t80 -75.11 -46.83 31.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.94 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.435 HG22 ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -40.9 -38.77 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.105 . . . . 0.0 109.257 -179.954 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.61 -51.38 9.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.621 HG23 ' O ' ' A' ' 10' ' ' ALA . 70.5 t -54.62 -18.9 3.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.558 ' HB2' ' CE1' ' A' ' 11' ' ' PHE . 68.3 t80 -92.78 -39.58 11.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 111.016 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -75.06 -46.53 34.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.242 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.994 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.83 -28.57 66.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.53 -38.95 58.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.531 1.071 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -56.23 -17.74 8.37 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.549 0.793 . . . . 0.0 110.352 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 40.6 mtt -101.98 -70.58 0.74 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 111.028 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.42 -18.11 16.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.496 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.35 -29.86 75.82 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.528 1.143 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.448 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.0 -19.24 24.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 0.761 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.405 ' O ' ' C ' ' A' ' 12' ' ' VAL . 8.2 t80 -72.88 -45.7 56.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.974 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.27 -43.5 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 109.321 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.406 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.64 -55.92 5.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 109.318 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.603 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 52.9 t -46.86 -24.24 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.406 ' N ' ' C ' ' A' ' 13' ' ' ALA . 22.1 t80 -86.43 -47.23 9.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 110.97 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.09 -41.32 86.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.546 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -72.2 -22.56 61.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 109.354 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.603 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.02 -17.26 38.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.181 . . . . 0.0 109.327 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 110.95 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.529 0.96 0 N-CA-C 111.037 -0.825 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -19.7 6.74 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 0.78 . . . . 0.0 110.299 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -98.89 -73.94 0.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -54.07 -20.59 6.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 109.347 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.42 -29.7 75.37 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 0.0 111.046 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.467 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -89.73 -19.26 24.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 0.76 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.403 ' O ' ' C ' ' A' ' 12' ' ' VAL . 9.1 t80 -73.26 -45.92 52.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 0.0 110.963 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.4 -43.21 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.518 1.136 . . . . 0.0 109.319 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.88 -55.69 5.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.399 1.062 . . . . 0.0 109.267 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.606 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 53.2 t -47.09 -24.11 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 31.4 t80 -86.52 -47.33 9.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 111.032 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -67.03 -41.23 86.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.56 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -72.3 -22.56 61.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.606 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.03 -17.16 38.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.932 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.529 0.942 0 N-CA-C 111.031 -0.827 . . . . 0.0 111.031 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -51.22 -21.57 2.15 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 0.752 . . . . 0.0 110.285 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 29.6 mtt -100.5 -70.72 0.73 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 110.958 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -51.42 -22.35 2.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.122 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -56.11 -28.49 54.11 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.549 1.155 . . . . 0.0 111.014 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.67 -18.0 22.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 109.291 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -77.3 -37.15 53.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.4 OUTLIER -46.3 -38.27 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.404 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -74.91 -51.6 13.38 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 88.7 t -51.02 -21.18 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.404 ' N ' ' C ' ' A' ' 13' ' ' ALA . 12.9 t80 -87.93 -51.99 5.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 58.4 tp -62.84 -49.69 73.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.285 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.719 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.62 -29.19 61.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.17 -39.31 65.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.294 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.435 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -57.92 -16.65 12.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.447 0.733 . . . . 0.0 110.337 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 5.2 mtt -104.69 -66.67 0.95 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 111.02 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.84 -16.17 38.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.33 -29.55 74.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.523 1.14 . . . . 0.0 110.967 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.423 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.48 -18.99 24.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 0.769 . . . . 0.0 109.323 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' VAL . 6.3 t80 -73.01 -45.24 58.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.974 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.33 -43.3 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.69 -56.03 5.51 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.593 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 53.5 t -47.02 -24.18 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 39.0 t80 -86.48 -46.75 9.9 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.539 1.15 . . . . 0.0 111.039 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.38 -41.67 84.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.336 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.546 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.1 pp -71.92 -22.66 61.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.593 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.29 -17.02 38.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.993 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 110.976 -0.849 . . . . 0.0 110.976 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 -54.8 -18.89 5.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.753 . . . . 0.0 110.329 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . 0.56 ' HG3' ' CZ ' ' A' ' 11' ' ' PHE . 0.0 OUTLIER -97.47 -79.17 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.98 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.525 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -50.72 -22.9 2.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.405 1.065 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.496 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -55.87 -30.68 57.33 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.545 1.153 . . . . 0.0 111.025 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -94.22 -18.45 21.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 0.759 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.56 ' CZ ' ' HG3' ' A' ' 7' ' ' MET . 10.3 m-30 -74.82 -38.25 62.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.984 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.2 OUTLIER -44.39 -38.76 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.0 -54.89 8.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 93.9 t -50.02 -22.16 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.305 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 81.9 t80 -87.06 -51.63 5.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.5 tp -64.09 -49.7 71.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.389 1.056 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.671 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.87 -29.06 62.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 0.0 109.351 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.0 -39.4 66.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.323 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 110.973 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.939 0 N-CA-C 111.046 -0.822 . . . . 0.0 111.046 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 13.5 tt0 -81.84 -14.17 56.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 0.758 . . . . 0.0 110.27 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . 0.597 ' O ' ' CD1' ' A' ' 11' ' ' PHE . 34.9 mtt -96.58 -78.87 0.46 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 111.016 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.523 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -53.43 -32.03 47.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.502 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.2 -32.78 85.29 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.506 1.129 . . . . 0.0 110.99 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -92.24 -20.19 21.42 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 0.785 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 7' ' ' MET . 9.2 m-30 -73.98 -41.45 61.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.583 1.177 . . . . 0.0 110.946 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.502 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.2 OUTLIER -43.22 -37.24 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 -179.926 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.433 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.27 -60.23 2.33 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.8 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 77.4 t -41.93 -27.7 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.433 ' N ' ' C ' ' A' ' 13' ' ' ALA . 34.0 m-85 -80.7 -55.76 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.019 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.48 -42.27 98.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.798 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -70.81 -22.58 62.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.8 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -74.42 -33.29 62.94 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.493 1.12 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 111.064 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 111.063 -0.815 . . . . 0.0 111.063 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.23 -17.07 9.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 0.801 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . 0.559 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 14.8 mtt -101.45 -73.68 0.64 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.915 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.529 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.16 -20.83 7.42 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.44 1.087 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.499 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.23 -33.1 77.29 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.533 1.146 . . . . 0.0 111.045 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.44 -19.93 20.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 0.748 . . . . 0.0 109.311 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.559 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 8.1 m-30 -74.93 -38.97 61.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.98 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -44.66 -38.32 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.365 179.976 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.405 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -71.39 -56.32 6.21 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.423 1.077 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 90.1 t -49.35 -22.77 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.405 ' N ' ' C ' ' A' ' 13' ' ' ALA . 10.6 t80 -87.11 -51.59 5.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.7 tp -63.83 -49.38 73.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.367 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.68 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -57.34 -29.08 63.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.241 -179.939 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.44 -38.02 65.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.291 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 111.002 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 0.973 0 N-CA-C 110.95 -0.86 . . . . 0.0 110.95 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 13.3 mm-40 -52.46 -20.63 3.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 0.738 . . . . 0.0 110.249 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . 0.429 ' O ' ' N ' ' A' ' 10' ' ' ALA . 0.5 OUTLIER -94.31 -81.36 0.38 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 111.065 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.428 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -50.11 -23.37 2.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.478 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -78.62 -32.3 42.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.541 1.151 . . . . 0.0 110.998 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 7' ' ' MET . . . -91.89 -21.04 20.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 0.742 . . . . 0.0 109.35 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 -77.57 -39.72 44.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.386 1.053 . . . . 0.0 111.038 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.478 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.14 -38.66 2.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.342 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.12 -50.48 16.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.422 HG23 ' O ' ' A' ' 10' ' ' ALA . 73.7 t -51.61 -21.02 1.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -88.34 -50.81 6.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.578 1.174 . . . . 0.0 111.035 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 51.7 tp -63.96 -50.43 68.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.423 1.077 . . . . 0.0 109.299 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.645 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -54.93 -29.76 57.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.14 -48.93 31.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 -179.94 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -52.86 -20.3 3.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 0.779 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . 0.41 ' O ' ' N ' ' A' ' 10' ' ' ALA . 5.1 mtm -94.49 -80.68 0.4 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.494 ' O ' HG13 ' A' ' 12' ' ' VAL . . . -50.88 -22.76 2.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.478 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -79.0 -32.52 39.59 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.552 1.158 . . . . 0.0 111.008 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.435 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -92.23 -21.02 20.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 109.349 179.92 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -78.09 -38.39 44.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.409 1.068 . . . . 0.0 110.994 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.494 HG13 ' O ' ' A' ' 8' ' ' ALA . 0.5 OUTLIER -46.63 -37.86 3.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.591 1.182 . . . . 0.0 109.307 -179.952 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.402 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -75.74 -50.58 14.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.435 HG23 ' O ' ' A' ' 10' ' ' ALA . 80.3 t -51.69 -20.81 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.402 ' N ' ' C ' ' A' ' 13' ' ' ALA . 11.9 t80 -88.26 -51.55 5.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.416 1.073 . . . . 0.0 110.983 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 52.6 tp -63.08 -50.26 71.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 109.284 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 1.005 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -55.85 -29.23 59.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 109.307 -179.943 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.86 -38.71 61.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.559 1.162 . . . . 0.0 109.252 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 111.065 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 110.993 -0.843 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.67 -17.63 9.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.537 0.786 . . . . 0.0 110.267 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 5.9 mtt -102.79 -69.3 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 111.044 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.38 -17.44 20.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.308 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.494 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.38 -29.74 75.46 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.494 1.121 . . . . 0.0 111.009 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.403 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.14 -19.01 24.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 0.741 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' VAL . 5.0 t80 -73.2 -45.47 56.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.969 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.0 OUTLIER -40.31 -43.37 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.273 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.415 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.14 -56.91 4.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.607 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 55.0 t -45.69 -25.2 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.415 ' N ' ' C ' ' A' ' 13' ' ' ALA . 50.5 t80 -84.38 -50.03 8.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 110.97 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.3 tp -65.35 -40.77 94.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.614 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -71.95 -23.05 61.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.607 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.02 -17.32 37.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 2.6 mmt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.957 -179.95 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.444 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . . . . . . 0 CA--C 1.529 0.951 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -52.83 -20.32 3.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.75 . . . . 0.0 110.277 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -94.35 -80.76 0.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 110.999 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.494 ' O ' HG13 ' A' ' 12' ' ' VAL . . . -50.84 -22.88 2.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.475 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -78.84 -32.22 41.38 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.442 1.089 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.435 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -92.28 -20.73 20.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 0.764 . . . . 0.0 109.297 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.5 m-85 -78.62 -38.21 40.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.494 HG13 ' O ' ' A' ' 8' ' ' ALA . 0.5 OUTLIER -46.81 -37.95 3.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.275 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.64 -51.01 13.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.435 HG23 ' O ' ' A' ' 10' ' ' ALA . 74.5 t -50.73 -21.47 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.221 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 40.0 t80 -89.01 -49.81 6.54 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.555 1.159 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -64.65 -45.89 84.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.078 . . . . 0.0 109.346 179.92 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.691 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -61.53 -27.5 68.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.507 1.129 . . . . 0.0 109.357 179.954 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -73.09 -39.12 66.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 109.31 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 111.042 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.057 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -51.7 -21.34 2.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 0.801 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 36.3 mtt -101.85 -69.07 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 111.002 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.04 -21.92 3.59 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.419 1.074 . . . . 0.0 109.298 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -56.47 -28.58 55.91 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.7 -18.32 22.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 0.759 . . . . 0.0 109.358 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -76.45 -37.97 56.16 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 111.021 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.14 -39.26 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.332 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.444 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.65 -57.1 4.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.653 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 73.4 t -42.97 -26.95 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.093 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' PHE . . . . . 0.444 ' N ' ' C ' ' A' ' 13' ' ' ALA . 60.4 t80 -82.69 -57.01 3.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 111.02 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 49.6 tp -59.04 -41.19 87.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.231 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.761 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -71.25 -23.47 62.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.36 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.653 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -84.35 -17.54 39.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.358 179.933 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.033 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 11.8 m-80 -124.08 74.11 1.27 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.283 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 3.4 m -150.4 82.93 1.36 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 110.421 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.17 -33.17 6.31 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.449 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -46.0 -31.23 4.18 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.427 1.079 . . . . 0.0 110.98 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.74 -18.94 5.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 0.746 . . . . 0.0 110.309 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.566 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 19.2 mtt -99.36 -73.89 0.61 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.428 1.08 . . . . 0.0 111.021 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.525 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.42 -20.34 7.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.5 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.39 -33.05 76.5 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.575 1.172 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.67 -19.82 20.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 0.801 . . . . 0.0 109.337 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.566 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 7.8 m-30 -75.68 -37.82 59.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.988 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.56 -37.93 2.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.322 179.913 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.404 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -71.54 -56.41 5.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 88.5 t -49.5 -22.62 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.404 ' N ' ' C ' ' A' ' 13' ' ' ALA . 25.0 t80 -87.11 -51.73 5.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.503 1.127 . . . . 0.0 111.001 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.2 tp -63.88 -49.7 71.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.25 -179.919 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.705 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.62 -29.15 61.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 109.369 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.423 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.04 -39.54 65.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 109.306 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.45 -0.11 40.21 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 0.0 111.037 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.465 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.7 t80 -90.7 -24.48 20.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 111.031 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.423 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 36.5 m-85 -50.71 -70.5 0.08 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.515 1.135 . . . . 0.0 110.948 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 26.2 mt-10 -139.91 14.53 2.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.145 . . . . 0.0 110.3 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -59.62 -56.87 22.52 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.512 1.132 . . . . 0.0 110.99 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.787 HD12 ' N ' ' A' ' 25' ' ' LYS . 4.0 pp -42.45 -51.78 4.88 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.462 0.743 . . . . 0.0 109.252 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.787 ' N ' HD12 ' A' ' 24' ' ' LEU . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 109.251 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.417 ' O ' ' CB ' ' A' ' 2' ' ' ASN . 0.6 OUTLIER . . . . . 0 N--CA 1.455 -0.222 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.417 ' CB ' ' O ' ' A' ' 1' ' ' LYS . 19.3 t-20 75.93 155.95 0.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 109.261 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 46.9 p 45.9 72.75 0.2 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 110.414 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -109.25 -31.04 7.72 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 1.097 . . . . 0.0 109.279 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -76.84 -30.06 56.49 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.495 1.122 . . . . 0.0 110.954 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -18.62 7.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 0.785 . . . . 0.0 110.267 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -100.96 -71.61 0.7 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 111.064 179.898 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.82 -19.24 10.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -62.89 -29.19 73.4 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.458 1.099 . . . . 0.0 110.956 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.534 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.23 -19.05 24.6 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.582 0.813 . . . . 0.0 109.299 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' PHE . 8.6 t80 -73.97 -44.69 53.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.095 . . . . 0.0 111.012 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.28 -38.91 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.59 -51.67 8.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.274 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.534 HG23 ' O ' ' A' ' 10' ' ' ALA . 72.4 t -54.72 -18.8 3.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' PHE . 11.3 t80 -92.7 -39.41 11.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 111.019 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -75.6 -46.67 30.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.327 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.986 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -59.08 -28.13 66.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 109.214 -179.956 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.595 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -75.4 -39.14 59.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.336 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.12 -0.01 53.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 111.005 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.412 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 5.0 t80 -94.54 -52.29 4.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 110.982 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.595 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 3.9 p90 -67.08 -40.66 87.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 111.02 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.564 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 0.0 OUTLIER -70.06 -47.15 63.15 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.574 1.171 . . . . 0.0 110.289 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -42.26 -55.41 4.34 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.504 1.128 . . . . 0.0 111.026 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.493 ' O ' ' CE ' ' A' ' 25' ' ' LYS . 0.4 OUTLIER -41.04 148.62 0.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 0.763 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.493 ' CE ' ' O ' ' A' ' 24' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.499 1.124 . . . . 0.0 109.236 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.8 tttt . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.42 ' H ' ' ND2' ' A' ' 2' ' ' ASN . 3.2 p30 -100.1 107.9 19.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.237 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 11.4 p 38.69 68.64 0.32 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 110.422 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.62 -33.25 7.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.344 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.444 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -76.01 -33.27 50.73 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.586 1.179 . . . . 0.0 110.967 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -55.31 -18.64 6.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 0.736 . . . . 0.0 110.253 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 31.4 mtt -99.47 -73.54 0.62 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.586 1.179 . . . . 0.0 111.018 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.11 -20.26 9.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 0.0 109.327 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.487 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.34 -29.51 74.74 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.574 1.171 . . . . 0.0 110.954 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.553 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -89.79 -19.16 25.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 0.762 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.457 ' CE1' ' HB2' ' A' ' 15' ' ' PHE . 5.0 t80 -73.48 -45.82 51.8 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.512 1.133 . . . . 0.0 110.922 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.487 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.52 -41.6 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.548 1.155 . . . . 0.0 109.263 -179.917 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -76.85 -53.41 7.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.553 HG23 ' O ' ' A' ' 10' ' ' ALA . 74.6 t -51.77 -21.06 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.457 ' HB2' ' CE1' ' A' ' 11' ' ' PHE . 68.8 t80 -87.03 -50.0 6.95 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 111.017 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 51.7 tp -66.48 -50.37 63.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.435 1.084 . . . . 0.0 109.319 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.703 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.5 -28.98 61.25 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.44 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -73.19 -39.31 65.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.551 1.157 . . . . 0.0 109.317 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.59 -0.14 40.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 111.057 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.465 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.8 t80 -90.7 -24.46 20.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 110.987 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.426 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 37.1 m-85 -50.83 -56.45 12.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 111.057 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.22 -27.64 69.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 110.305 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -47.01 -32.08 6.07 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.527 1.142 . . . . 0.0 110.968 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.18 -163.65 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 0.769 . . . . 0.0 109.3 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 14.4 p-10 -44.13 121.6 2.57 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.435 1.085 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 12.0 p 39.08 62.82 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.452 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -74.4 -33.58 63.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -69.35 -24.3 76.1 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.559 1.162 . . . . 0.0 111.035 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -57.53 -16.72 10.75 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.552 0.795 . . . . 0.0 110.353 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 13.8 mtm -104.62 -67.12 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.989 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.53 -16.01 33.12 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.49 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.26 -29.7 75.29 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.518 1.137 . . . . 0.0 111.029 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.525 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.48 -18.8 24.7 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.469 0.747 . . . . 0.0 109.367 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.417 ' O ' ' N ' ' A' ' 15' ' ' PHE . 8.8 t80 -73.2 -45.21 57.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 1.143 . . . . 0.0 110.979 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.49 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.45 -42.76 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.67 -54.35 7.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.673 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 78.8 t -50.38 -22.0 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.161 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.417 ' N ' ' O ' ' A' ' 11' ' ' PHE . 58.4 t80 -84.08 -53.43 5.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 111.026 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 49.6 tp -65.36 -48.96 71.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.991 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -60.61 -27.04 67.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.673 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -77.49 -30.25 52.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 109.321 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.443 ' O ' HD21 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -93.96 -0.17 55.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.481 1.113 . . . . 0.0 111.052 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.402 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 4.8 t80 -92.36 -33.59 14.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.415 1.072 . . . . 0.0 110.982 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.45 ' CD2' ' HA ' ' A' ' 18' ' ' ALA . 34.2 m-85 -39.85 -54.6 2.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.425 1.078 . . . . 0.0 110.984 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.435 ' HB2' HD22 ' A' ' 24' ' ' LEU . 2.8 mt-10 -38.45 -30.29 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 110.293 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 21' ' ' TYR . . . 86.16 4.62 83.91 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.483 1.115 . . . . 0.0 110.995 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.443 HD21 ' O ' ' A' ' 19' ' ' MET . 2.0 pt? -61.09 -164.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 0.724 . . . . 0.0 109.265 -179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.416 ' N ' ' HG ' ' A' ' 24' ' ' LEU . 3.2 mtmt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.315 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -40.67 156.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 17.3 p -71.12 62.55 0.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 110.375 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.8 -29.69 25.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.432 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -72.62 -33.43 60.74 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.468 1.105 . . . . 0.0 110.963 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -55.98 -18.14 8.56 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.479 0.752 . . . . 0.0 110.257 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 2.0 mmt -99.26 -70.67 0.72 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.408 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -55.85 -22.95 27.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.234 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.432 ' N ' ' O ' ' A' ' 5' ' ' GLY . . . -76.27 -30.75 56.51 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.53 1.144 . . . . 0.0 111.0 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.62 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.13 -19.77 23.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 0.747 . . . . 0.0 109.334 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.437 ' O ' ' N ' ' A' ' 15' ' ' PHE . 6.6 t80 -75.24 -46.17 35.48 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.551 1.157 . . . . 0.0 111.043 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.423 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -41.22 -39.09 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 179.939 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.33 -51.51 9.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.62 HG23 ' O ' ' A' ' 10' ' ' ALA . 70.7 t -54.51 -18.94 3.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.078 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.437 ' N ' ' O ' ' A' ' 11' ' ' PHE . 33.1 t80 -92.94 -40.24 10.69 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.475 1.11 . . . . 0.0 110.931 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.14 -46.89 39.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.249 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.991 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.54 -28.48 65.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.432 1.082 . . . . 0.0 109.296 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.594 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -75.84 -38.61 57.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.238 -179.931 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -83.97 -0.16 50.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.464 1.103 . . . . 0.0 110.993 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.405 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 5.0 t80 -95.02 -51.99 4.42 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.594 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 4.2 p90 -69.34 -40.11 77.73 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 110.95 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.554 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 0.0 OUTLIER -80.41 3.46 21.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.425 1.078 . . . . 0.0 110.25 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.64 7.75 79.34 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.45 1.094 . . . . 0.0 110.996 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.591 HD12 ' HG3' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -140.17 -53.63 0.52 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.458 0.74 . . . . 0.0 109.286 179.965 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.591 ' HG3' HD12 ' A' ' 24' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.221 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 2.5 tttt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.246 -0.65 . . . . 0.0 109.246 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -58.58 159.15 6.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 109.291 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.9 p 41.77 81.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.312 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -110.38 -31.59 7.23 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.29 179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.4 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -82.17 -34.92 22.41 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.505 1.128 . . . . 0.0 111.042 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 5.7 mt-10 -54.68 -18.95 5.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 0.772 . . . . 0.0 110.297 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.93 -71.34 0.68 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 111.013 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.436 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -54.21 -26.14 26.7 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.589 1.181 . . . . 0.0 109.283 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.416 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -75.92 -31.02 56.71 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.508 1.13 . . . . 0.0 111.04 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.624 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.15 -20.0 23.61 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 0.772 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' PHE . 6.4 t80 -75.14 -46.45 34.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.464 1.103 . . . . 0.0 111.018 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.436 HG22 ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -41.19 -38.72 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.338 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.62 -51.38 9.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.284 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.624 HG23 ' O ' ' A' ' 10' ' ' ALA . 69.9 t -54.81 -18.74 3.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.423 1.077 . . . . 0.0 109.269 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' PHE . 30.0 t80 -92.75 -39.67 11.12 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.489 1.118 . . . . 0.0 111.032 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.84 -46.92 33.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.991 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.55 -28.54 65.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 -179.956 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.585 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -75.74 -38.41 58.49 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.587 1.18 . . . . 0.0 109.357 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -84.08 -0.06 50.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 110.996 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.403 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 5.0 t80 -95.41 -52.05 4.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.996 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.585 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 4.0 p90 -69.31 -39.87 78.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.614 1.196 . . . . 0.0 110.972 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.548 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 12.0 pt-20 -81.34 -27.17 35.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.329 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -87.72 43.5 3.17 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.422 1.076 . . . . 0.0 110.982 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.488 ' CD1' ' O ' ' A' ' 21' ' ' TYR . 1.7 mt -62.26 -47.12 85.75 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.515 0.773 . . . . 0.0 109.322 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.455 1.097 . . . . 0.0 109.262 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 7.1 ttpt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 81.4 m-20 -113.45 122.69 48.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.103 . . . . 0.0 109.356 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 63.0 p -88.95 66.3 7.83 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.507 1.129 . . . . 0.0 110.428 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -107.88 -31.89 7.82 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.451 1.094 . . . . 0.0 109.278 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.417 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -54.1 -28.96 43.1 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.517 1.136 . . . . 0.0 111.059 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -54.78 -18.95 5.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 0.741 . . . . 0.0 110.292 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.571 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 38.3 mtm -99.59 -73.64 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.156 . . . . 0.0 110.996 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.524 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.55 -20.17 7.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.422 1.077 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.498 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.45 -32.93 76.0 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.515 1.134 . . . . 0.0 110.97 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.7 -19.91 20.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.553 0.796 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.571 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 7.8 m-30 -75.44 -37.98 60.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 110.969 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.498 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.67 -37.86 2.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.348 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 15' ' ' PHE . . . -71.28 -61.28 1.83 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.409 1.068 . . . . 0.0 109.321 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.632 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 84.9 t -41.02 -28.52 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.431 ' N ' ' O ' ' A' ' 13' ' ' ALA . 48.4 t80 -80.91 -52.34 7.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 111.037 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 57.6 tp -62.35 -43.35 99.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.141 . . . . 0.0 109.37 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.549 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -69.33 -23.76 63.83 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.485 1.116 . . . . 0.0 109.349 179.936 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.632 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -84.25 -17.69 38.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 0.0 109.247 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -71.98 -34.38 68.88 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.418 1.074 . . . . 0.0 110.995 -179.921 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 -48.77 -55.82 10.42 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 111.012 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.402 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 97.2 m-85 -40.11 -48.56 2.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -77.01 -37.99 53.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 110.329 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -38.76 -43.73 1.73 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.553 1.158 . . . . 0.0 111.02 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.27 -60.07 2.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 0.725 . . . . 0.0 109.261 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.7 m120 62.92 125.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.237 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.461 ' O ' HG22 ' A' ' 3' ' ' THR . 22.5 m -112.39 60.33 0.63 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.64 1.213 . . . . 0.0 110.334 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -99.34 -33.98 10.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 109.317 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -78.87 -42.85 12.04 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 0.0 110.955 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 1.9 tm-20 -53.79 -19.68 4.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 0.752 . . . . 0.0 110.274 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -94.56 -73.94 0.56 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 111.057 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.435 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -52.71 -28.05 20.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.551 1.157 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.417 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -73.92 -30.48 61.35 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.477 1.11 . . . . 0.0 111.006 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.621 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.06 -19.72 24.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 0.763 . . . . 0.0 109.32 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.558 ' CE1' ' HB2' ' A' ' 15' ' ' PHE . 4.1 t80 -75.11 -46.83 31.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.94 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.435 HG22 ' O ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -40.9 -38.77 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.105 . . . . 0.0 109.257 -179.954 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -79.61 -51.38 9.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.621 HG23 ' O ' ' A' ' 10' ' ' ALA . 70.5 t -54.62 -18.9 3.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.558 ' HB2' ' CE1' ' A' ' 11' ' ' PHE . 68.3 t80 -92.78 -39.58 11.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.143 . . . . 0.0 111.016 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -75.06 -46.53 34.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.242 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.994 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.83 -28.57 66.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.602 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -75.53 -38.95 58.99 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.29 -0.09 53.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 111.051 179.933 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.403 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 5.0 t80 -94.54 -52.43 4.32 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.487 1.117 . . . . 0.0 110.928 -179.883 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.602 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 3.9 p90 -66.76 -40.78 88.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.58 1.175 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.567 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 3.0 tt0 -58.31 -46.11 86.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.325 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 25' ' ' LYS . . . -39.2 -56.65 2.25 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.497 1.123 . . . . 0.0 111.037 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 63.73 -79.58 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 0.758 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.448 ' N ' ' O ' ' A' ' 23' ' ' GLY . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.449 1.093 . . . . 0.0 109.349 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.5 mttt . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.24 -0.652 . . . . 0.0 109.24 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.409 ' C ' HG23 ' A' ' 3' ' ' THR . 84.6 m-20 -92.98 99.44 12.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.409 HG23 ' C ' ' A' ' 2' ' ' ASN . 49.1 p -150.56 61.6 0.95 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 110.351 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -85.21 -27.2 26.25 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 109.262 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.445 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -79.82 -29.12 48.65 Favored Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.48 1.112 . . . . 0.0 111.006 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.0 tm-20 -56.23 -17.74 8.37 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.549 0.793 . . . . 0.0 110.352 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 40.6 mtt -101.98 -70.58 0.74 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 111.028 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.42 -18.11 16.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.496 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.35 -29.86 75.82 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.528 1.143 . . . . 0.0 110.998 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.448 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.0 -19.24 24.68 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 0.761 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.405 ' O ' ' C ' ' A' ' 12' ' ' VAL . 8.2 t80 -72.88 -45.7 56.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.974 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.27 -43.5 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.148 . . . . 0.0 109.321 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.406 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.64 -55.92 5.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 0.0 109.318 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.603 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 52.9 t -46.86 -24.24 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.123 . . . . 0.0 109.331 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.406 ' N ' ' C ' ' A' ' 13' ' ' ALA . 22.1 t80 -86.43 -47.23 9.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 110.97 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.09 -41.32 86.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.546 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -72.2 -22.56 61.25 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.562 1.164 . . . . 0.0 109.354 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.603 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.02 -17.26 38.05 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.589 1.181 . . . . 0.0 109.327 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.52 -32.29 66.01 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.489 1.118 . . . . 0.0 110.95 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.404 ' C ' ' N ' ' A' ' 22' ' ' GLU . 37.8 m-85 -50.7 -55.41 16.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.403 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 96.9 m-85 -40.41 -29.37 0.08 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 111.025 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.675 ' CA ' HD12 ' A' ' 24' ' ' LEU . 3.7 mt-10 -101.94 -60.17 1.58 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.52 1.137 . . . . 0.0 110.335 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 43.62 26.23 0.67 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.512 1.132 . . . . 0.0 110.985 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.675 HD12 ' CA ' ' A' ' 22' ' ' GLU . 2.2 mp -94.13 -178.16 4.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 0.749 . . . . 0.0 109.225 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 109.286 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 6.0 m-20 60.81 92.49 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 109.31 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.534 ' O ' HG22 ' A' ' 3' ' ' THR . 15.8 m -84.19 59.96 5.65 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.476 1.11 . . . . 0.0 110.427 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -120.39 20.18 11.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.316 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -104.73 -32.17 4.25 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.7 -19.7 6.74 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.526 0.78 . . . . 0.0 110.299 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -98.89 -73.94 0.6 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.989 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -54.07 -20.59 6.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 109.347 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.42 -29.7 75.37 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 0.0 111.046 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.467 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -89.73 -19.26 24.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 0.76 . . . . 0.0 109.294 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.403 ' O ' ' C ' ' A' ' 12' ' ' VAL . 9.1 t80 -73.26 -45.92 52.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 0.0 110.963 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.4 -43.21 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.518 1.136 . . . . 0.0 109.319 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.88 -55.69 5.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.399 1.062 . . . . 0.0 109.267 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.606 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 53.2 t -47.09 -24.11 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 31.4 t80 -86.52 -47.33 9.35 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 111.032 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -67.03 -41.23 86.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.56 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.0 OUTLIER -72.3 -22.56 61.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.606 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.03 -17.16 38.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.69 -32.07 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.932 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 37.8 m-85 -50.82 -55.25 17.77 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.529 1.143 . . . . 0.0 111.047 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.401 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 97.1 m-85 -40.65 -52.49 2.9 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.489 1.118 . . . . 0.0 110.976 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -53.26 -58.69 6.21 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.405 1.066 . . . . 0.0 110.259 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -91.48 47.55 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.496 1.122 . . . . 0.0 110.981 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.44 -65.05 0.75 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 0.767 . . . . 0.0 109.336 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 26.6 t30 -171.73 110.71 0.29 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.442 1.089 . . . . 0.0 109.314 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.556 HG23 ' HG3' ' A' ' 6' ' ' GLU . 2.7 m -98.56 72.39 2.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 110.362 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.69 -33.64 6.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.543 1.152 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.442 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -63.95 -30.08 76.7 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.474 1.109 . . . . 0.0 111.031 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . 0.556 ' HG3' HG23 ' A' ' 3' ' ' THR . 0.8 OUTLIER -51.22 -21.57 2.15 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.478 0.752 . . . . 0.0 110.285 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 29.6 mtt -100.5 -70.72 0.73 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.585 1.178 . . . . 0.0 110.958 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -51.42 -22.35 2.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.122 . . . . 0.0 109.328 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -56.11 -28.49 54.11 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.549 1.155 . . . . 0.0 111.014 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.67 -18.0 22.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 0.753 . . . . 0.0 109.291 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.7 m-85 -77.3 -37.15 53.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.4 OUTLIER -46.3 -38.27 3.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.322 179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.404 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -74.91 -51.6 13.38 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 88.7 t -51.02 -21.18 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.404 ' N ' ' C ' ' A' ' 13' ' ' ALA . 12.9 t80 -87.93 -51.99 5.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 58.4 tp -62.84 -49.69 73.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 109.285 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.719 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.62 -29.19 61.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.424 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.17 -39.31 65.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.294 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.66 -0.12 41.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.462 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.8 t80 -90.96 -24.33 20.17 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.981 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.527 ' O ' HD23 ' A' ' 24' ' ' LEU . 35.6 m-85 -50.34 -62.0 1.84 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 111.013 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -69.93 -20.33 63.35 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.569 1.168 . . . . 0.0 110.311 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -90.81 37.32 3.4 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.525 1.14 . . . . 0.0 110.968 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.527 HD23 ' O ' ' A' ' 21' ' ' TYR . 0.3 OUTLIER -143.62 164.04 31.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 0.723 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.516 ' N ' HD12 ' A' ' 24' ' ' LEU . 5.6 pttm . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.446 1.091 . . . . 0.0 109.267 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 p30 -112.92 19.57 17.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.496 ' O ' HG22 ' A' ' 3' ' ' THR . 2.9 m -129.6 73.65 1.54 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.38 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.84 -32.35 6.65 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.504 1.127 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.435 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -67.86 -23.13 74.18 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.481 1.113 . . . . 0.0 110.967 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . 0.404 ' HB2' HG23 ' A' ' 3' ' ' THR . 1.1 tm-20 -57.92 -16.65 12.82 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.447 0.733 . . . . 0.0 110.337 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 5.2 mtt -104.69 -66.67 0.95 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.093 . . . . 0.0 111.02 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.84 -16.17 38.28 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.263 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.492 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.33 -29.55 74.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.523 1.14 . . . . 0.0 110.967 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.423 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.48 -18.99 24.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 0.769 . . . . 0.0 109.323 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' VAL . 6.3 t80 -73.01 -45.24 58.95 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 110.974 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.492 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.1 OUTLIER -40.33 -43.3 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.69 -56.03 5.51 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 -179.929 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.593 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 53.5 t -47.02 -24.18 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.449 1.093 . . . . 0.0 109.258 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 39.0 t80 -86.48 -46.75 9.9 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.539 1.15 . . . . 0.0 111.039 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.38 -41.67 84.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 109.336 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.546 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.1 pp -71.92 -22.66 61.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 0.0 109.269 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.593 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.29 -17.02 38.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.85 -31.52 64.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.463 1.102 . . . . 0.0 110.993 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 37.4 m-85 -50.9 -52.35 42.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 111.029 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 90.5 m-85 -46.92 -48.52 21.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.44 1.088 . . . . 0.0 110.975 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -87.5 14.79 7.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 0.0 110.248 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -104.54 -42.97 1.77 Allowed Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.1 mp -47.82 173.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.554 0.796 . . . . 0.0 109.315 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 109.222 179.951 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -73.45 129.49 38.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 109.312 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 98.2 m 40.69 65.98 0.7 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 110.47 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.42 -33.77 6.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -62.47 -34.33 89.07 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.397 1.061 . . . . 0.0 110.976 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 -54.8 -18.89 5.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.753 . . . . 0.0 110.329 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.56 ' HG3' ' CZ ' ' A' ' 11' ' ' PHE . 0.0 OUTLIER -97.47 -79.17 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.98 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.525 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -50.72 -22.9 2.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.405 1.065 . . . . 0.0 109.281 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.496 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -55.87 -30.68 57.33 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.545 1.153 . . . . 0.0 111.025 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -94.22 -18.45 21.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 0.759 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.56 ' CZ ' ' HG3' ' A' ' 7' ' ' MET . 10.3 m-30 -74.82 -38.25 62.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.984 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.496 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.2 OUTLIER -44.39 -38.76 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.326 179.953 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.407 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.0 -54.89 8.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.523 1.139 . . . . 0.0 109.33 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 93.9 t -50.02 -22.16 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.305 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.407 ' N ' ' C ' ' A' ' 13' ' ' ALA . 81.9 t80 -87.06 -51.63 5.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 111.015 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.5 tp -64.09 -49.7 71.23 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.389 1.056 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.671 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -56.87 -29.06 62.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.556 1.16 . . . . 0.0 109.351 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.423 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.0 -39.4 66.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.323 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.3 -0.1 39.44 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 110.973 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.467 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.8 t80 -90.74 -24.12 20.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 111.003 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.423 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 38.1 m-85 -51.74 -72.41 0.05 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 111.049 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.456 ' HB2' ' CD2' ' A' ' 24' ' ' LEU . 3.1 mm-40 -139.66 13.24 2.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.574 1.171 . . . . 0.0 110.294 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 85.82 -45.58 3.5 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.53 1.144 . . . . 0.0 111.01 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.456 ' CD2' ' HB2' ' A' ' 22' ' ' GLU . 1.1 pt? -49.16 -42.82 41.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 0.791 . . . . 0.0 109.259 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.6 mtmp? . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.513 1.133 . . . . 0.0 109.25 -179.961 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.36 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 15.8 t-20 178.93 128.69 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 109.29 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 30.0 p -124.6 61.79 1.14 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 110.381 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -110.26 -29.61 8.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.326 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -75.46 -0.01 61.46 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.463 1.102 . . . . 0.0 111.046 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 13.5 tt0 -81.84 -14.17 56.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.489 0.758 . . . . 0.0 110.27 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.597 ' O ' ' CD1' ' A' ' 11' ' ' PHE . 34.9 mtt -96.58 -78.87 0.46 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.548 1.155 . . . . 0.0 111.016 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.523 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -53.43 -32.03 47.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.32 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.502 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.2 -32.78 85.29 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.506 1.129 . . . . 0.0 110.99 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -92.24 -20.19 21.42 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 0.785 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 7' ' ' MET . 9.2 m-30 -73.98 -41.45 61.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.583 1.177 . . . . 0.0 110.946 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.502 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.2 OUTLIER -43.22 -37.24 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.518 1.136 . . . . 0.0 109.276 -179.926 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.433 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.27 -60.23 2.33 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.8 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 77.4 t -41.93 -27.7 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.32 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.433 ' N ' ' C ' ' A' ' 13' ' ' ALA . 34.0 m-85 -80.7 -55.76 4.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 111.019 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.48 -42.27 98.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.303 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.798 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -70.81 -22.58 62.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.354 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.8 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -74.42 -33.29 62.94 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.493 1.12 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.499 ' O ' ' CA ' ' A' ' 23' ' ' GLY . 0.0 OUTLIER -57.55 -25.11 59.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 111.064 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 40.7 m-85 -67.79 -33.64 75.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 111.038 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.594 ' CE2' ' HA ' ' A' ' 18' ' ' ALA . 11.5 m-85 -37.82 -66.28 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.943 -179.942 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.1 mm-40 -142.14 14.99 2.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.276 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.499 ' CA ' ' O ' ' A' ' 19' ' ' MET . . . -100.35 47.72 1.24 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.518 1.136 . . . . 0.0 111.015 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.7 mp -75.7 -63.31 1.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 0.752 . . . . 0.0 109.329 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.435 1.084 . . . . 0.0 109.332 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.416 ' O ' ' C ' ' A' ' 3' ' ' THR . 3.1 m120 -175.86 159.58 2.25 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.415 1.072 . . . . 0.0 109.367 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.416 ' C ' ' O ' ' A' ' 2' ' ' ASN . 66.0 p 37.24 66.35 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.423 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.15 -30.69 60.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.547 1.155 . . . . 0.0 109.322 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -65.3 -30.17 77.05 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.466 1.104 . . . . 0.0 111.063 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.23 -17.07 9.92 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 0.801 . . . . 0.0 110.275 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.559 ' HB3' ' CE2' ' A' ' 11' ' ' PHE . 14.8 mtt -101.45 -73.68 0.64 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 0.0 110.915 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.529 ' HA ' ' CD2' ' A' ' 11' ' ' PHE . . . -54.16 -20.83 7.42 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.44 1.087 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.499 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -68.23 -33.1 77.29 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.533 1.146 . . . . 0.0 111.045 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.44 -19.93 20.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 0.748 . . . . 0.0 109.311 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.559 ' CE2' ' HB3' ' A' ' 7' ' ' MET . 8.1 m-30 -74.93 -38.97 61.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.98 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.499 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -44.66 -38.32 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.365 179.976 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.405 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -71.39 -56.32 6.21 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.423 1.077 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 90.1 t -49.35 -22.77 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.405 ' N ' ' C ' ' A' ' 13' ' ' ALA . 10.6 t80 -87.11 -51.59 5.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 110.956 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 54.7 tp -63.83 -49.38 73.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.367 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.68 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -57.34 -29.08 63.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.241 -179.939 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.448 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.44 -38.02 65.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.451 1.094 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -78.78 -8.21 58.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 111.002 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.495 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.2 t80 -81.95 -22.97 36.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.526 1.141 . . . . 0.0 111.048 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.448 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 35.4 m-85 -54.27 -71.35 0.08 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.568 1.167 . . . . 0.0 111.031 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 10.1 mm-40 -141.82 14.81 2.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.138 . . . . 0.0 110.257 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 66.91 20.64 70.79 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.558 1.161 . . . . 0.0 111.061 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.886 HD12 ' N ' ' A' ' 25' ' ' LYS . 1.8 pp -122.19 -42.87 2.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.571 0.806 . . . . 0.0 109.261 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.886 ' N ' HD12 ' A' ' 24' ' ' LEU . 10.5 pttm . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.25 -0.648 . . . . 0.0 109.25 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 10.8 m120 -117.55 141.31 48.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.456 ' O ' HG22 ' A' ' 3' ' ' THR . 19.6 m -72.48 62.94 0.55 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 0.0 110.369 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -119.71 16.78 12.77 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.261 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -102.12 -41.31 2.45 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.409 1.068 . . . . 0.0 110.95 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 13.3 mm-40 -52.46 -20.63 3.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 0.738 . . . . 0.0 110.249 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.429 ' O ' ' N ' ' A' ' 10' ' ' ALA . 0.5 OUTLIER -94.31 -81.36 0.38 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 111.065 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.428 ' O ' HG22 ' A' ' 12' ' ' VAL . . . -50.11 -23.37 2.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.131 . . . . 0.0 109.36 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.478 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -78.62 -32.3 42.11 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.541 1.151 . . . . 0.0 110.998 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 7' ' ' MET . . . -91.89 -21.04 20.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 0.742 . . . . 0.0 109.35 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 -77.57 -39.72 44.82 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.386 1.053 . . . . 0.0 111.038 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.478 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.14 -38.66 2.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.342 179.95 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.12 -50.48 16.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 0.0 109.316 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.422 HG23 ' O ' ' A' ' 10' ' ' ALA . 73.7 t -51.61 -21.02 1.65 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 10.5 t80 -88.34 -50.81 6.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.578 1.174 . . . . 0.0 111.035 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 51.7 tp -63.96 -50.43 68.65 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.423 1.077 . . . . 0.0 109.299 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.645 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -54.93 -29.76 57.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.591 ' HA ' ' CE2' ' A' ' 21' ' ' TYR . . . -73.14 -48.93 31.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.04 -2.17 20.14 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 -179.94 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.464 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 5.1 t80 -95.25 -24.14 16.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.973 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.591 ' CE2' ' HA ' ' A' ' 18' ' ' ALA . 6.9 m-85 -37.62 -66.5 0.24 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.692 ' CA ' HD12 ' A' ' 24' ' ' LEU . 1.7 mt-10 -89.01 -59.05 2.33 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.129 . . . . 0.0 110.288 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 42.1 27.14 0.39 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.12 . . . . 0.0 110.968 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.692 HD12 ' CA ' ' A' ' 22' ' ' GLU . 2.4 mp -93.73 -179.25 4.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 0.759 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 109.367 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -44.69 128.85 6.89 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.484 1.115 . . . . 0.0 109.351 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.494 ' O ' HG22 ' A' ' 3' ' ' THR . 6.7 m -74.69 67.44 1.57 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.452 1.095 . . . . 0.0 110.395 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -103.17 -31.05 10.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.428 1.08 . . . . 0.0 109.338 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -56.21 -32.29 60.03 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.575 1.172 . . . . 0.0 110.983 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -52.86 -20.3 3.19 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 0.779 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . 0.41 ' O ' ' N ' ' A' ' 10' ' ' ALA . 5.1 mtm -94.49 -80.68 0.4 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.023 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.494 ' O ' HG13 ' A' ' 12' ' ' VAL . . . -50.88 -22.76 2.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.316 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.478 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -79.0 -32.52 39.59 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.552 1.158 . . . . 0.0 111.008 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.435 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -92.23 -21.02 20.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 0.763 . . . . 0.0 109.349 179.92 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -78.09 -38.39 44.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.409 1.068 . . . . 0.0 110.994 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.494 HG13 ' O ' ' A' ' 8' ' ' ALA . 0.5 OUTLIER -46.63 -37.86 3.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.591 1.182 . . . . 0.0 109.307 -179.952 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.402 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -75.74 -50.58 14.88 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.435 HG23 ' O ' ' A' ' 10' ' ' ALA . 80.3 t -51.69 -20.81 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.402 ' N ' ' C ' ' A' ' 13' ' ' ALA . 11.9 t80 -88.26 -51.55 5.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.416 1.073 . . . . 0.0 110.983 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 52.6 tp -63.08 -50.26 71.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.125 . . . . 0.0 109.284 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 1.005 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -55.85 -29.23 59.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.157 . . . . 0.0 109.307 -179.943 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.589 ' O ' ' CE1' ' A' ' 21' ' ' TYR . . . -74.86 -38.71 61.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.559 1.162 . . . . 0.0 109.252 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -84.11 -0.06 50.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 111.065 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.407 ' CD1' ' C ' ' A' ' 20' ' ' PHE . 4.9 t80 -95.19 -52.2 4.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 111.011 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.589 ' CE1' ' O ' ' A' ' 18' ' ' ALA . 4.0 p90 -68.64 -40.4 80.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.117 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.558 ' N ' ' CG ' ' A' ' 21' ' ' TYR . 7.9 pt-20 -42.14 -28.06 0.17 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.572 1.17 . . . . 0.0 110.321 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.419 ' N ' ' C ' ' A' ' 21' ' ' TYR . . . -91.37 37.04 3.46 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.491 1.119 . . . . 0.0 111.036 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' TYR . 10.8 mt -91.81 52.73 2.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.564 0.803 . . . . 0.0 109.335 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.3 ptpp? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.345 -179.959 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.655 ' CD ' ' HB3' ' A' ' 4' ' ' ALA . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 28.8 m-20 43.9 91.22 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 95.7 m 38.9 64.21 0.81 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 110.395 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.655 ' HB3' ' CD ' ' A' ' 1' ' ' LYS . . . -111.69 -32.13 6.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.446 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -69.95 -26.79 73.9 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.484 1.115 . . . . 0.0 110.993 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.67 -17.63 9.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.537 0.786 . . . . 0.0 110.267 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 5.9 mtt -102.79 -69.3 0.8 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 111.044 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.38 -17.44 20.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.308 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.494 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -63.38 -29.74 75.46 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.494 1.121 . . . . 0.0 111.009 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.403 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -90.14 -19.01 24.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 0.741 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.404 ' O ' ' C ' ' A' ' 12' ' ' VAL . 5.0 t80 -73.2 -45.47 56.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.969 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.494 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.0 OUTLIER -40.31 -43.37 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.273 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.415 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -73.14 -56.91 4.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.607 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 55.0 t -45.69 -25.2 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.262 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.415 ' N ' ' C ' ' A' ' 13' ' ' ALA . 50.5 t80 -84.38 -50.03 8.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.521 1.138 . . . . 0.0 110.97 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.3 tp -65.35 -40.77 94.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.614 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -71.95 -23.05 61.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.607 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -85.02 -17.32 37.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . 0.44 ' O ' ' N ' ' A' ' 23' ' ' GLY . 2.6 mmt -72.26 -33.34 67.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.957 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 36.9 m-85 -49.08 -52.96 22.72 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.474 1.109 . . . . 0.0 110.961 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . . . . . . . . . 90.1 m-85 -46.78 -58.68 3.65 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.912 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -87.63 15.25 7.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 110.299 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.44 ' N ' ' O ' ' A' ' 19' ' ' MET . . . -103.75 -41.36 2.16 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -44.05 -67.47 0.28 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.521 0.777 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.249 -179.933 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.7 tptt . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 35.5 t-20 176.87 105.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.292 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.434 ' O ' HG22 ' A' ' 3' ' ' THR . 7.5 m -108.7 72.5 0.83 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 110.375 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.14 -31.75 7.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.515 1.134 . . . . 0.0 109.266 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.444 ' O ' ' N ' ' A' ' 9' ' ' GLY . . . -53.08 -31.75 41.27 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.493 1.12 . . . . 0.0 110.992 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -52.83 -20.32 3.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 0.75 . . . . 0.0 110.277 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -94.35 -80.76 0.39 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 110.999 -179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.494 ' O ' HG13 ' A' ' 12' ' ' VAL . . . -50.84 -22.88 2.4 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.475 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -78.84 -32.22 41.38 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.442 1.089 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.435 ' O ' HG23 ' A' ' 14' ' ' VAL . . . -92.28 -20.73 20.84 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 0.764 . . . . 0.0 109.297 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.5 m-85 -78.62 -38.21 40.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 110.999 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.494 HG13 ' O ' ' A' ' 8' ' ' ALA . 0.5 OUTLIER -46.81 -37.95 3.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 109.275 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -75.64 -51.01 13.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.435 HG23 ' O ' ' A' ' 10' ' ' ALA . 74.5 t -50.73 -21.47 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.458 1.099 . . . . 0.0 109.221 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . . . . . . . . . 40.0 t80 -89.01 -49.81 6.54 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.555 1.159 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -64.65 -45.89 84.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.078 . . . . 0.0 109.346 179.92 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.691 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -61.53 -27.5 68.65 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.507 1.129 . . . . 0.0 109.357 179.954 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.426 ' HA ' ' CD1' ' A' ' 21' ' ' TYR . . . -73.09 -39.12 66.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 109.31 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.79 -0.1 41.69 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 111.042 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . 0.472 ' CD1' ' O ' ' A' ' 20' ' ' PHE . 4.8 t80 -90.84 -24.46 20.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.129 . . . . 0.0 111.065 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.426 ' CD1' ' HA ' ' A' ' 18' ' ' ALA . 36.0 m-85 -50.35 -60.9 2.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 111.054 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -91.89 -29.25 16.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 110.295 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -42.21 -54.44 4.59 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.466 1.104 . . . . 0.0 111.046 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.65 HD12 ' N ' ' A' ' 25' ' ' LYS . 3.7 pp -40.73 -41.8 1.62 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 0.766 . . . . 0.0 109.316 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.65 ' N ' HD12 ' A' ' 24' ' ' LEU . 3.5 pptp? . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.7 mttp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 82.6 m-20 -113.25 93.77 4.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.118 . . . . 0.0 109.32 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 75.9 p -147.54 62.3 1.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.421 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -99.97 -26.34 14.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.576 1.173 . . . . 0.0 109.361 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.86 -26.94 61.24 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -51.7 -21.34 2.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 0.801 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' MET . . . . . . . . . . . . . 36.3 mtt -101.85 -69.07 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 111.002 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.04 -21.92 3.59 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.419 1.074 . . . . 0.0 109.298 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.495 ' O ' ' CG2' ' A' ' 12' ' ' VAL . . . -56.47 -28.58 55.91 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.505 1.128 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -93.7 -18.32 22.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 0.759 . . . . 0.0 109.358 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -76.45 -37.97 56.16 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 111.021 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.495 ' CG2' ' O ' ' A' ' 9' ' ' GLY . 0.3 OUTLIER -45.14 -39.26 2.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.332 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.444 ' C ' ' N ' ' A' ' 15' ' ' PHE . . . -72.65 -57.1 4.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.653 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 73.4 t -42.97 -26.95 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.093 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' PHE . . . . . 0.444 ' N ' ' C ' ' A' ' 13' ' ' ALA . 60.4 t80 -82.69 -57.01 3.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 111.02 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 49.6 tp -59.04 -41.19 87.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 109.231 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.761 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -71.25 -23.47 62.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.36 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.653 ' HB2' ' O ' ' A' ' 14' ' ' VAL . . . -84.35 -17.54 39.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 1.111 . . . . 0.0 109.358 179.933 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -72.05 -33.96 68.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.033 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' PHE . . . . . . . . . . . . . 37.5 m-85 -49.19 -55.75 11.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 111.069 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' TYR . . . . . 0.553 ' O ' HD23 ' A' ' 24' ' ' LEU . 97.2 m-85 -39.99 -45.72 1.95 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.443 1.089 . . . . 0.0 110.954 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.474 ' O ' ' CB ' ' A' ' 25' ' ' LYS . 2.5 mt-10 -61.98 -45.33 94.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.289 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -41.34 -54.36 3.93 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.498 1.124 . . . . 0.0 110.959 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.553 HD23 ' O ' ' A' ' 21' ' ' TYR . 0.2 OUTLIER -40.86 -35.54 0.52 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 0.772 . . . . 0.0 109.281 -179.91 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.474 ' CB ' ' O ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 179.927 . . . . . . . . 2 2 . 1 stop_ save_