data_1zn5_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 1zn5 _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 ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.379 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.96 81.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-O 121.111 0.482 . . . . 0.0 110.495 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.493 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -50.01 70.0 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.483 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.552 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.498 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.89 -30.16 70.24 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.574 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.77 -42.98 86.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.471 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.11 26.89 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.5 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.5 -46.59 83.58 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.516 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.04 -34.96 79.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.512 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.43 -41.17 90.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.509 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.465 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.71 -36.09 83.15 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.498 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.472 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.86 -68.45 1.68 Allowed Glycine 0 CA--C 1.519 0.339 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.3 95.03 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.131 0.491 . . . . 0.0 110.484 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.465 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.08 -48.64 68.41 Favored Glycine 0 CA--C 1.519 0.343 0 N-CA-C 110.522 -1.031 . . . . 0.0 110.522 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.99 65.09 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.095 0.474 . . . . 0.0 110.484 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.73 -45.94 84.36 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.538 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.5 89.07 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.524 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.28 -39.41 94.52 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.48 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.19 -41.29 89.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.516 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.63 97.9 Favored Glycine 0 CA--C 1.52 0.378 0 N-CA-C 110.524 -1.03 . . . . 0.0 110.524 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.9 23.13 Favored Glycine 0 CA--C 1.52 0.355 0 N-CA-C 110.529 -1.029 . . . . 0.0 110.529 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.35 -43.66 88.43 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.16 0.505 . . . . 0.0 110.489 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.53 -43.43 98.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.52 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.51 79.87 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.479 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.9 -44.83 87.5 Favored Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.546 -1.021 . . . . 0.0 110.546 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.77 85.57 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 121.197 0.522 . . . . 0.0 110.522 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.35 -40.07 89.43 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.539 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.21 -40.5 89.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.536 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.15 -43.03 98.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.55 -0.75 . . . . 0.0 110.513 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.31 91.17 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.517 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -29.97 58.47 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.505 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.32 -33.21 46.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.532 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.33 -40.17 81.68 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.467 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -49.99 56.27 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.457 -1.057 . . . . 0.0 110.457 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.57 -45.96 84.81 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.155 0.502 . . . . 0.0 110.462 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.22 78.64 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.513 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.22 91.09 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.501 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.12 -39.7 87.17 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.513 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.595 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.55 82.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.523 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.1 62.65 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.49 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.09 -22.74 44.8 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.529 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.76 -32.49 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.595 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 115.618 -0.719 . . . . 0.0 . 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.441 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.96 81.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.112 0.482 . . . . 0.0 110.494 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.489 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -50.0 70.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.526 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.656 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.02 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.535 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.53 -70.05 0.18 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.504 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.88 -30.2 70.3 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.515 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -42.96 86.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.5 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.13 26.89 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.513 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.67 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.497 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.91 79.53 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.528 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.48 -41.17 90.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.493 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.474 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.63 -36.1 83.15 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.503 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.487 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.472 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.327 0 N-CA-C 110.524 -1.03 . . . . 0.0 110.524 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.35 95.15 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.188 0.518 . . . . 0.0 110.502 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.474 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.04 -48.69 68.01 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.81 -20.01 65.14 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.134 0.492 . . . . 0.0 110.473 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -45.92 84.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.545 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.51 89.1 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.494 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.42 94.56 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.494 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.13 -41.34 89.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.504 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.65 97.93 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.504 -1.039 . . . . 0.0 110.504 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.5 -49.88 23.08 Favored Glycine 0 CA--C 1.52 0.346 0 N-CA-C 110.521 -1.032 . . . . 0.0 110.521 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.62 88.53 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 121.169 0.509 . . . . 0.0 110.512 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.59 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.512 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.49 79.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.49 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.84 87.73 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.76 85.62 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.19 0.519 . . . . 0.0 110.539 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.34 -40.1 89.47 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.547 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.59 89.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.518 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.11 -43.05 98.71 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.551 -0.749 . . . . 0.0 110.526 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.49 -45.31 91.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.517 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.02 -30.0 58.59 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.475 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.24 46.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.485 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.29 -40.19 81.87 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.477 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.0 56.26 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.97 84.81 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.15 0.5 . . . . 0.0 110.503 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.41 -47.27 78.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.479 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.26 91.07 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.488 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.04 -39.76 87.05 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.5 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.594 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.52 82.65 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.522 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.69 -34.14 62.58 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.447 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.15 -22.67 44.73 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.472 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.54 8.82 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.529 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.594 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 115.598 -0.728 . . . . 0.0 . 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.365 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.97 81.42 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.12 0.486 . . . . 0.0 110.496 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.491 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.079 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.95 70.22 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.538 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.522 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.079 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.502 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.96 -30.14 70.19 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.53 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.68 -43.02 86.72 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.497 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.17 26.6 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.519 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.58 83.61 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.491 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.86 79.4 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.539 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.13 90.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.489 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.476 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.69 -36.1 83.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.52 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.479 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.337 0 N-CA-C 110.531 -1.028 . . . . 0.0 110.531 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.31 95.17 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.165 0.507 . . . . 0.0 110.539 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.476 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.71 67.77 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.81 -19.96 65.13 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 121.148 0.499 . . . . 0.0 110.532 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.81 -45.94 84.1 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.498 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.49 88.9 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.526 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.28 -39.47 94.67 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.452 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.1 -41.31 89.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.534 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.62 97.89 Favored Glycine 0 CA--C 1.52 0.369 0 N-CA-C 110.519 -1.032 . . . . 0.0 110.519 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.85 23.13 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.43 -43.58 88.8 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.161 0.505 . . . . 0.0 110.492 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.36 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.516 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.49 79.81 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.239 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.508 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.83 87.82 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.75 85.56 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.171 0.51 . . . . 0.0 110.494 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.43 -40.04 89.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.502 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.14 -40.56 89.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.19 -42.95 98.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.529 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.57 -45.3 91.07 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.52 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.04 -29.97 58.59 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.548 -0.751 . . . . 0.0 110.499 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.23 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.507 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.23 81.93 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.613 -0.722 . . . . 0.0 110.525 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.76 -50.06 55.64 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.57 -45.94 84.89 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.187 0.518 . . . . 0.0 110.532 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.29 78.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.524 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.23 91.25 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.498 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.74 87.17 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.596 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.6 82.73 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.531 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.59 -34.13 62.79 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.55 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.11 -22.72 44.77 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.506 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.51 8.84 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.503 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.596 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.239 0 CA-C-N 115.613 -0.722 . . . . 0.0 . -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.345 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.98 81.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-O 121.116 0.484 . . . . 0.0 110.438 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.03 48.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.48 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.096 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.94 -49.99 69.97 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.552 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.633 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.1 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.521 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.096 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -70.0 0.18 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.5 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.18 70.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.507 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.75 -42.94 86.76 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.509 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.54 -46.12 27.48 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.503 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.65 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.478 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.15 -34.85 79.37 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.481 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.2 90.96 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.511 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.465 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.68 -36.09 83.15 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.519 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.491 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.57 -64.38 1.2 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.5 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.87 -42.23 95.01 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.137 0.494 . . . . 0.0 110.508 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.465 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.15 -48.62 68.32 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.499 -1.04 . . . . 0.0 110.499 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -19.99 65.12 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.133 0.492 . . . . 0.0 110.498 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -46.02 83.91 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.512 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.64 -39.58 88.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.526 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.46 94.69 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.462 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.19 -41.26 88.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.521 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.7 98.0 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.517 -1.033 . . . . 0.0 110.517 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.92 23.24 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.479 -1.048 . . . . 0.0 110.479 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.62 88.72 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.103 0.477 . . . . 0.0 110.489 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.58 -43.44 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.51 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.49 79.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.493 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.92 -44.82 87.57 Favored Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.543 -1.023 . . . . 0.0 110.543 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.81 85.69 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.116 0.484 . . . . 0.0 110.499 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.3 -40.15 89.48 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.535 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.14 -40.56 89.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.531 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.01 98.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.546 -0.752 . . . . 0.0 110.534 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.49 -45.36 91.12 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.529 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.01 -29.98 58.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.477 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.39 -33.15 46.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.484 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.33 -40.22 81.67 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.46 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -49.99 56.14 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.91 85.04 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.153 0.501 . . . . 0.0 110.547 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.26 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.491 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.23 91.09 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.533 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.01 -39.76 86.94 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.507 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.53 82.54 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.496 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.67 -34.15 62.62 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.473 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.74 44.87 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.49 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.56 8.82 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.637 -0.711 . . . . 0.0 110.516 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.283 0 CA-C-N 115.613 -0.721 . . . . 0.0 . 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.419 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.146 0.498 . . . . 0.0 110.495 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.05 48.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.494 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.086 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.96 70.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.496 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.517 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.086 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.6 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.494 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.97 -30.13 70.17 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.525 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.8 -42.91 86.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.473 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.08 27.18 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.516 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.57 -46.52 83.86 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.517 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.88 79.44 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.486 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.16 90.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.473 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.467 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.64 -36.13 83.26 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.53 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.535 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.34 95.14 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.178 0.513 . . . . 0.0 110.496 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.467 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.0 -48.7 68.1 Favored Glycine 0 CA--C 1.519 0.331 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.96 65.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.163 0.506 . . . . 0.0 110.515 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.75 -46.0 84.05 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.529 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.52 88.97 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.541 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.41 94.55 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.554 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.15 -41.33 89.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.502 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.62 97.86 Favored Glycine 0 CA--C 1.52 0.379 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.43 -49.93 23.25 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.521 -1.032 . . . . 0.0 110.521 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.65 88.62 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.099 0.476 . . . . 0.0 110.464 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.53 -43.48 98.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.653 -0.703 . . . . 0.0 110.495 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.49 79.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.478 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.99 -44.8 87.92 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.58 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 121.181 0.515 . . . . 0.0 110.526 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.14 89.71 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.517 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.08 -40.59 89.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.541 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.11 -43.04 98.7 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.494 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.32 91.11 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.498 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.01 58.49 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.489 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.24 47.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.469 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.19 81.95 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.518 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.8 -50.05 55.84 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.52 -45.97 84.93 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.199 0.523 . . . . 0.0 110.503 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.49 -47.18 78.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.495 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.24 91.0 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.477 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.74 87.08 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.478 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.602 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.93 -41.52 82.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.494 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.2 62.76 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.476 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.68 44.99 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.532 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.79 -32.55 8.79 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.454 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.602 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.331 -0.238 0 CA-C-N 115.633 -0.712 . . . . 0.0 . -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.408 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.97 81.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.106 0.479 . . . . 0.0 110.505 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.06 48.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.499 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.076 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.93 -50.02 69.88 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.547 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.5 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.076 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.97 0.18 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.516 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.98 -30.13 70.16 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.552 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.485 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.5 -46.13 27.02 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.493 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.52 83.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.478 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.86 79.4 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.506 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.18 90.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.499 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.475 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.67 -36.11 83.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.528 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.506 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.31 1.22 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.43 1.68 Allowed Glycine 0 CA--C 1.519 0.337 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.8 -42.32 95.11 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.205 0.526 . . . . 0.0 110.53 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.475 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.12 -48.6 68.7 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.506 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -20.0 65.08 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.17 0.51 . . . . 0.0 110.482 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.95 84.12 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.608 -0.723 . . . . 0.0 110.491 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.56 88.93 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.517 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.43 94.56 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.48 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.15 -41.3 89.12 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.513 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.66 97.93 Favored Glycine 0 CA--C 1.52 0.387 0 N-CA-C 110.466 -1.054 . . . . 0.0 110.466 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.5 -49.86 23.21 Favored Glycine 0 CA--C 1.52 0.403 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.4 -43.6 88.64 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.166 0.508 . . . . 0.0 110.515 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.43 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.499 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.61 -37.54 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.479 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.83 87.75 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.78 85.59 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.159 0.504 . . . . 0.0 110.5 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.34 -40.14 89.59 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.528 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.55 89.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.525 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.0 98.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.489 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.28 91.25 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.511 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.03 -29.98 58.56 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.485 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.24 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.478 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.31 -40.14 81.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.498 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -50.0 56.32 Favored Glycine 0 CA--C 1.52 0.378 0 N-CA-C 110.499 -1.04 . . . . 0.0 110.499 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.9 84.97 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.167 0.508 . . . . 0.0 110.503 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.22 78.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.2 91.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.502 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.78 87.22 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.486 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.592 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.5 82.69 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.501 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.7 -34.13 62.56 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.476 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.69 44.86 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.52 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.77 -32.56 8.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.457 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.592 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.252 0 CA-C-N 115.642 -0.708 . . . . 0.0 . 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.373 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.93 81.56 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-O 121.149 0.5 . . . . 0.0 110.49 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.99 -29.98 48.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.481 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.99 70.06 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.531 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.5 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.95 0.18 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.485 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.95 -30.18 70.24 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.499 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.8 -42.93 86.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.482 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.43 -46.16 26.28 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.535 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.53 -46.58 83.67 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.508 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.93 79.59 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.511 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.17 90.86 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.483 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.476 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.69 -36.1 83.18 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.499 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.484 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.524 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.86 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.35 94.98 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.155 0.502 . . . . 0.0 110.475 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.476 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.01 -48.69 68.12 Favored Glycine 0 CA--C 1.519 0.344 0 N-CA-C 110.516 -1.034 . . . . 0.0 110.516 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.484 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -20.01 65.12 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.116 0.484 . . . . 0.0 110.471 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.72 -45.97 84.26 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.533 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.74 -39.51 88.97 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.535 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.46 94.68 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.12 -41.33 89.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.526 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.58 97.82 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.9 22.91 Favored Glycine 0 CA--C 1.52 0.358 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.62 88.52 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.178 0.513 . . . . 0.0 110.532 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.64 -43.39 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.48 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.57 80.0 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.484 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.89 -44.83 87.44 Favored Glycine 0 CA--C 1.52 0.357 0 N-CA-C 110.51 -1.036 . . . . 0.0 110.51 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.44 -39.72 85.42 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.193 0.52 . . . . 0.0 110.519 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.39 -40.11 89.7 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.483 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.11 -40.56 89.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.51 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.15 -43.05 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.55 -0.75 . . . . 0.0 110.457 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.35 91.01 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.489 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.88 -30.08 57.2 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.518 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.16 46.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.472 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.2 81.72 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.505 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -49.99 56.3 Favored Glycine 0 CA--C 1.52 0.398 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.59 -45.91 84.97 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 121.16 0.505 . . . . 0.0 110.516 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.2 78.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.529 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.25 90.95 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.473 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.02 -39.78 87.02 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.496 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.592 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.85 -41.59 82.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.531 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.62 -34.16 62.74 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.475 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.69 44.94 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.493 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.78 -32.52 8.81 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.461 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.592 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 115.621 -0.718 . . . . 0.0 . -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.355 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.96 81.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-O 121.122 0.487 . . . . 0.0 110.504 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.501 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.069 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.04 -49.96 70.3 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.5 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.642 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.08 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.528 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.069 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.494 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.18 70.26 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.527 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.66 -43.05 86.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.487 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.15 26.87 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.484 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.64 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.483 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.09 -34.92 79.57 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.488 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.23 91.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.467 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.475 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.58 -36.18 83.39 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.487 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.471 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.501 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.516 -1.034 . . . . 0.0 110.516 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.31 95.07 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.148 0.499 . . . . 0.0 110.485 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.475 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.73 67.68 Favored Glycine 0 CA--C 1.52 0.352 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -20.01 65.16 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.15 0.5 . . . . 0.0 110.503 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.98 84.13 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.499 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.77 -39.48 88.94 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.501 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.44 94.63 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.475 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.26 88.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.496 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.49 -39.63 97.89 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.512 -1.035 . . . . 0.0 110.512 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.88 23.23 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.515 -1.034 . . . . 0.0 110.515 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.63 88.72 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.112 0.482 . . . . 0.0 110.441 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.477 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.63 -37.59 80.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.475 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.9 -44.81 87.49 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.41 -39.81 85.53 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.099 0.476 . . . . 0.0 110.487 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.32 -40.15 89.58 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.516 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.61 89.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.97 98.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.546 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.55 -45.32 91.07 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.478 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.02 58.51 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.49 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.3 -33.26 46.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.478 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.3 -40.16 81.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.475 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -49.99 56.26 Favored Glycine 0 CA--C 1.52 0.385 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.97 84.69 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.18 0.514 . . . . 0.0 110.492 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.25 78.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.544 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.24 91.2 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.536 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.08 -39.77 87.23 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.477 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.598 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.81 -41.63 82.81 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.512 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.59 -34.15 62.79 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.525 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.71 44.94 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.559 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.52 8.83 Favored 'General case' 0 CA--C 1.519 -0.215 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.525 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.598 -0.728 . . . . 0.0 . 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.371 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.99 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-O 121.099 0.476 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.89 -30.05 48.35 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.5 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.094 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.95 70.15 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.536 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.527 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.094 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -70.03 0.18 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.461 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.15 70.22 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.543 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.02 86.85 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.47 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.12 26.73 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.504 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.51 83.84 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.473 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.88 79.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.526 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.21 91.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.476 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.471 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.6 -36.19 83.43 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.512 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.56 -64.36 1.21 Allowed 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.49 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.44 1.68 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.507 -1.037 . . . . 0.0 110.507 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.35 95.0 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 121.144 0.497 . . . . 0.0 110.458 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.471 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -64.97 -48.72 68.01 Favored Glycine 0 N--CA 1.461 0.315 0 N-CA-C 110.532 -1.027 . . . . 0.0 110.532 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.84 -19.99 65.11 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.151 0.501 . . . . 0.0 110.506 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.71 -46.02 84.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.516 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.54 89.1 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.479 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.18 -39.46 94.71 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.487 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.14 -41.33 89.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.512 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.52 -39.57 97.8 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.48 -1.048 . . . . 0.0 110.48 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.9 22.92 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.62 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.145 0.498 . . . . 0.0 110.515 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.54 -43.48 98.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.491 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.65 -37.49 79.79 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.239 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.51 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.79 87.76 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.47 -39.74 85.3 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.125 0.488 . . . . 0.0 110.501 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.07 89.46 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.55 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.16 -40.58 89.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.48 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.03 98.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.529 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.27 91.26 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.51 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.05 -29.96 58.59 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.455 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.35 -33.23 47.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.521 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.23 -40.16 82.13 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.545 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.89 -49.99 56.42 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.457 -1.057 . . . . 0.0 110.457 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.96 84.86 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.227 0.536 . . . . 0.0 110.518 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.44 -47.23 78.58 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.499 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.66 -44.26 90.98 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.482 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.1 -39.7 87.08 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.648 -0.706 . . . . 0.0 110.485 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.604 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.91 -41.47 82.6 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.528 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.68 -34.14 62.61 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.448 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.71 44.81 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.474 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.75 -32.51 8.82 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.5 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.604 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.283 0 CA-C-N 115.602 -0.727 . . . . 0.0 . -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.374 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.97 81.41 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.131 0.491 . . . . 0.0 110.481 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.91 -30.05 48.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.486 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.075 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.94 -50.0 69.96 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.542 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.02 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.473 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.075 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.484 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.2 70.28 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.529 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.68 -43.01 86.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.547 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.45 -46.14 26.43 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.507 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.59 83.63 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.504 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.89 79.5 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.522 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.2 91.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.477 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.465 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.66 -36.12 83.23 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.511 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.502 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.36 1.2 Allowed 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.518 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.81 -42.33 95.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.186 0.517 . . . . 0.0 110.503 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.465 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.08 -48.69 67.91 Favored Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.502 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.15 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.14 0.495 . . . . 0.0 110.499 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.81 -45.96 84.05 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.476 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.52 89.01 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.502 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.43 94.57 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.458 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.16 -41.3 89.09 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.521 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.44 -39.66 97.97 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.517 -1.033 . . . . 0.0 110.517 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.9 22.88 Favored Glycine 0 CA--C 1.521 0.42 0 N-CA-C 110.442 -1.063 . . . . 0.0 110.442 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.64 88.55 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 121.143 0.496 . . . . 0.0 110.508 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.57 -43.44 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.493 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.48 79.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.456 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.89 87.65 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.474 -1.05 . . . . 0.0 110.474 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.35 -39.77 85.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.177 0.513 . . . . 0.0 110.534 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.42 -40.05 89.61 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.481 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.17 -40.54 89.41 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.547 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.22 -42.96 98.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.539 -0.755 . . . . 0.0 110.516 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.52 -45.36 90.97 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.508 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.95 -30.02 57.87 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.525 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.18 46.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.559 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.29 -40.23 81.86 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.474 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.84 -49.97 56.28 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.64 -45.88 84.93 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-O 121.154 0.502 . . . . 0.0 110.492 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.25 78.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.479 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.59 -44.26 91.21 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.492 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.1 -39.71 87.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.639 -0.709 . . . . 0.0 110.485 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.6 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.56 82.62 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.532 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.72 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.509 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.69 44.85 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.525 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.78 -32.49 8.82 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.519 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.6 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 . 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.41 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.96 81.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.106 0.479 . . . . 0.0 110.494 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.03 48.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.491 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.08 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.98 70.13 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.484 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.519 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.08 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.63 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.466 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.88 -30.24 70.35 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.501 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.71 -42.98 86.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.523 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.12 26.58 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.56 83.65 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.487 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.83 79.31 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.497 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.12 90.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.495 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.471 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.71 -36.07 83.09 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.504 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.496 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.37 1.2 Allowed 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.489 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.81 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.81 -42.37 95.05 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.153 0.502 . . . . 0.0 110.478 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.471 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.02 -48.69 68.14 Favored Glycine 0 CA--C 1.52 0.347 0 N-CA-C 110.53 -1.028 . . . . 0.0 110.53 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.496 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.88 -19.94 65.07 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.137 0.494 . . . . 0.0 110.502 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.78 -45.96 84.09 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.493 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.76 -39.52 89.08 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.497 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.47 94.73 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.512 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.1 -41.32 89.28 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.54 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.61 97.85 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.9 22.87 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.487 -1.045 . . . . 0.0 110.487 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.36 -43.6 88.44 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.163 0.506 . . . . 0.0 110.535 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.43 98.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.467 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.62 -37.57 79.97 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.485 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.87 -44.87 87.33 Favored Glycine 0 CA--C 1.519 0.329 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.79 85.72 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.18 0.514 . . . . 0.0 110.519 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.31 -40.18 89.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.483 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.53 89.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.54 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.02 98.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.504 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.35 91.06 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.506 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.97 -29.96 58.1 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.542 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.27 47.06 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.485 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.16 81.96 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.496 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.02 56.19 Favored Glycine 0 CA--C 1.52 0.391 0 N-CA-C 110.452 -1.059 . . . . 0.0 110.452 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.93 85.0 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 121.141 0.496 . . . . 0.0 110.517 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.27 78.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.456 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.19 91.3 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.541 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.12 -39.69 87.1 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.524 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.598 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.92 -41.56 82.44 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.476 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.13 62.68 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.481 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.73 44.79 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.499 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.53 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.51 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 115.619 -0.719 . . . . 0.0 . -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.397 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.95 81.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-O 121.168 0.509 . . . . 0.0 110.481 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.06 48.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.511 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.088 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.98 70.14 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.575 -0.738 . . . . 0.0 110.482 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.637 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.492 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.088 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.53 -69.98 0.18 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.58 -0.737 . . . . 0.0 110.541 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.96 -30.16 70.21 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.529 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.472 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.51 -46.15 27.16 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.501 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.45 -46.56 83.47 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.502 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.17 -34.86 79.39 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.463 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.17 90.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.482 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.478 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.66 -36.13 83.28 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.514 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.501 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.498 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.93 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.499 -1.041 . . . . 0.0 110.499 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.3 95.08 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.098 0.475 . . . . 0.0 110.46 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.478 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.71 67.83 Favored Glycine 0 N--CA 1.461 0.336 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.501 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.89 -19.92 65.06 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 121.13 0.49 . . . . 0.0 110.512 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -45.95 84.18 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.544 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.77 -39.52 89.1 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.482 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.39 94.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.458 -179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.21 -41.28 88.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.534 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.58 97.82 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.85 23.05 Favored Glycine 0 CA--C 1.52 0.38 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.62 88.72 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.116 0.484 . . . . 0.0 110.482 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.66 -43.38 98.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.479 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.51 79.83 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.535 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.86 87.74 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.453 -1.059 . . . . 0.0 110.453 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.79 85.57 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.126 0.488 . . . . 0.0 110.466 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.11 89.57 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.474 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.57 89.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.495 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.16 -42.97 98.53 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.216 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.58 -45.32 90.94 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.481 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -29.98 58.18 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.509 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.39 -33.16 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.506 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.19 81.89 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.516 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.88 -49.96 56.45 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.63 -45.91 84.82 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.162 0.506 . . . . 0.0 110.488 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.43 -47.26 78.51 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.488 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.24 91.07 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.485 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.13 -39.64 86.97 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.646 -0.706 . . . . 0.0 110.506 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.599 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.94 -41.52 82.41 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.501 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.13 62.66 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.13 -22.71 44.72 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.477 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.71 -32.53 8.84 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.502 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.599 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.283 0 CA-C-N 115.607 -0.724 . . . . 0.0 . -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.375 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.93 81.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-O 121.128 0.49 . . . . 0.0 110.512 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.97 -30.01 48.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.497 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.97 70.08 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.55 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.651 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.532 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.98 0.18 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.521 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.19 70.26 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.555 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.67 -43.03 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.517 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.43 -46.17 26.25 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.505 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.54 -46.54 83.75 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.492 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.07 -34.87 79.44 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.545 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.19 91.03 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.558 -0.747 . . . . 0.0 110.479 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.47 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.62 -36.13 83.26 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.497 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.485 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.33 1.21 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.49 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.515 -1.034 . . . . 0.0 110.515 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.26 95.04 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 121.117 0.484 . . . . 0.0 110.505 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.47 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.04 -48.76 67.2 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.485 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -19.98 65.15 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.148 0.499 . . . . 0.0 110.552 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -45.98 84.14 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.518 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.81 -39.44 88.96 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.507 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.43 94.6 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.483 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.26 88.92 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.519 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.55 -39.55 97.76 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.93 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.491 -1.043 . . . . 0.0 110.491 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.57 88.67 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.16 0.505 . . . . 0.0 110.539 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.67 -43.38 98.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.459 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.56 79.99 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.448 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.86 -44.9 87.3 Favored Glycine 0 CA--C 1.52 0.348 0 N-CA-C 110.514 -1.034 . . . . 0.0 110.514 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.76 85.7 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.124 0.488 . . . . 0.0 110.507 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.11 89.49 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.543 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.11 -40.61 89.66 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.528 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.01 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.526 -0.761 . . . . 0.0 110.537 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.33 91.08 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.491 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -30.01 58.26 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.526 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.27 -33.25 46.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.542 179.93 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.14 81.77 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.495 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -50.03 56.16 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.97 84.84 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.15 0.5 . . . . 0.0 110.513 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.23 78.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.556 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.21 91.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.499 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.11 -39.67 87.03 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.494 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.601 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.89 -41.58 82.52 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.511 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.16 62.72 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.498 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.75 44.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.52 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.67 -32.56 8.84 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.524 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.601 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.256 0 CA-C-N 115.609 -0.723 . . . . 0.0 . -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.368 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -50.0 81.33 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-O 121.099 0.476 . . . . 0.0 110.449 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.89 -30.06 48.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.513 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.97 70.07 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.539 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.657 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.524 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.02 0.18 Allowed 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.534 179.937 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.13 70.2 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.514 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.77 -42.99 86.98 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.496 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.11 26.83 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.522 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.58 83.55 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.519 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.12 -34.84 79.34 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.519 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.55 -41.16 90.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.463 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.468 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.63 -36.14 83.3 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.494 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.523 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.542 -1.023 . . . . 0.0 110.542 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.86 -42.27 95.0 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.096 0.474 . . . . 0.0 110.499 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.468 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.68 68.12 Favored Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.536 -1.026 . . . . 0.0 110.536 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.476 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.96 65.09 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.123 0.487 . . . . 0.0 110.479 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -46.03 83.93 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.497 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.52 88.93 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.522 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.19 -39.46 94.7 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.532 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.11 -41.37 89.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.504 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.66 97.96 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.88 23.24 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.42 -43.59 88.74 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.164 0.507 . . . . 0.0 110.522 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.37 98.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.521 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.53 79.92 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.465 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.81 87.62 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.56 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.179 0.514 . . . . 0.0 110.52 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.41 -40.08 89.69 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.494 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.59 89.6 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.509 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.03 98.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.545 -0.752 . . . . 0.0 110.532 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.31 91.27 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.54 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.01 58.52 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.551 -0.75 . . . . 0.0 110.466 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.23 47.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.475 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.17 81.95 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.527 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.84 -50.0 56.19 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.92 84.86 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.144 0.497 . . . . 0.0 110.472 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.28 78.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.444 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.23 91.25 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.487 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.13 -39.72 87.27 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.49 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.606 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.82 -41.58 82.84 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.517 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.17 62.72 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.473 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.72 44.79 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.53 8.82 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.503 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.618 -0.719 . . . . 0.0 . -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.361 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-O 121.129 0.49 . . . . 0.0 110.531 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.03 48.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.503 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.087 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.97 70.15 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.515 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.11 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.508 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.087 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.55 -70.02 0.18 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.523 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.16 70.23 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.506 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.02 86.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.477 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.47 -46.13 26.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.527 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.49 -46.6 83.55 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.51 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.88 79.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.494 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.51 -41.12 90.75 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.507 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.463 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.68 -36.09 83.16 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.485 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.456 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.44 1.68 Allowed Glycine 0 CA--C 1.52 0.352 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.3 95.16 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.177 0.513 . . . . 0.0 110.497 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.463 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.13 -48.6 68.6 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.98 65.08 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.12 0.486 . . . . 0.0 110.491 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.96 84.2 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.528 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.8 -39.49 89.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.5 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.22 -39.48 94.74 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.477 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.13 -41.32 89.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.503 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.64 97.93 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.537 -1.025 . . . . 0.0 110.537 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.87 23.25 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.528 -1.029 . . . . 0.0 110.528 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.62 88.6 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 121.162 0.506 . . . . 0.0 110.5 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.44 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.468 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.62 -37.5 79.79 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.536 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.84 87.81 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.467 -1.053 . . . . 0.0 110.467 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.42 -39.74 85.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.147 0.499 . . . . 0.0 110.518 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.16 89.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.534 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.05 -40.64 89.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.492 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.01 98.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.551 -0.75 . . . . 0.0 110.531 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.6 -45.27 91.12 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.482 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.03 58.57 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.456 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.23 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.489 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.19 81.88 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.488 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -49.98 56.36 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.96 84.75 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.14 0.495 . . . . 0.0 110.471 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.44 -47.21 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.536 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.28 91.09 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.526 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.04 -39.77 87.07 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.502 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.601 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.86 -41.52 82.73 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.558 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.16 62.72 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.505 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.71 44.83 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.477 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.51 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.639 -0.709 . . . . 0.0 110.526 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.601 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.248 0 CA-C-N 115.602 -0.726 . . . . 0.0 . 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.347 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.08 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.232 0 CA-C-O 121.148 0.499 . . . . 0.0 110.51 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.03 48.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.498 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -50.0 70.02 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.5 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.477 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.457 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.13 70.19 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.538 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.0 86.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.512 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.1 26.49 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.548 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.58 -46.52 83.89 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.495 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.88 79.43 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.494 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.16 90.86 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.504 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.461 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.65 -36.09 83.12 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.522 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.504 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.64 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.48 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.81 -68.43 1.68 Allowed Glycine 0 CA--C 1.519 0.336 0 N-CA-C 110.556 -1.018 . . . . 0.0 110.556 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.87 -42.28 94.98 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.175 0.512 . . . . 0.0 110.498 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.461 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.68 68.04 Favored Glycine 0 CA--C 1.519 0.311 0 N-CA-C 110.552 -1.019 . . . . 0.0 110.552 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.504 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -20.0 65.15 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.156 0.503 . . . . 0.0 110.503 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.94 84.16 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.491 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.76 -39.51 89.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.54 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.49 94.77 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.469 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.11 -41.35 89.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.512 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.66 97.96 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.51 -1.036 . . . . 0.0 110.51 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.94 23.1 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.36 -43.61 88.44 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.138 0.494 . . . . 0.0 110.515 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.39 98.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.482 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.72 -37.45 79.7 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.505 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.81 87.82 Favored Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.38 -39.79 85.67 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.116 0.484 . . . . 0.0 110.508 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.14 89.74 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.525 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.06 -40.61 89.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.521 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.01 98.65 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.506 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.55 -45.31 91.09 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.478 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.96 -30.01 58.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.528 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.23 46.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.526 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.26 -40.16 81.98 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.55 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.07 55.96 Favored Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.443 -1.063 . . . . 0.0 110.443 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.9 85.16 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.139 0.495 . . . . 0.0 110.509 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.51 -47.24 78.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.45 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.25 91.03 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.476 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.7 86.95 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.485 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.599 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.56 82.53 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.518 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.12 62.66 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.5 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.72 44.79 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.514 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.75 -32.53 8.82 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.5 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.599 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 115.627 -0.715 . . . . 0.0 . 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.395 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.95 81.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.139 0.495 . . . . 0.0 110.518 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.499 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.99 70.11 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.52 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.488 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.493 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.95 -30.17 70.24 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.477 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.97 86.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.513 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.14 26.53 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.529 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.53 83.83 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.451 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.87 79.41 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.499 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.48 -41.16 90.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.507 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.471 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.68 -36.1 83.19 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.525 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.499 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.39 1.2 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.521 179.94 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.79 -68.46 1.67 Allowed Glycine 0 CA--C 1.519 0.336 0 N-CA-C 110.541 -1.024 . . . . 0.0 110.541 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.28 95.11 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.19 0.519 . . . . 0.0 110.534 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.471 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.77 67.12 Favored Glycine 0 N--CA 1.461 0.345 0 N-CA-C 110.463 -1.055 . . . . 0.0 110.463 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.499 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.76 -19.98 65.17 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.186 0.517 . . . . 0.0 110.539 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.94 84.15 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.511 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.47 88.96 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.496 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.41 94.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.511 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.33 89.13 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.528 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.47 -39.62 97.9 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.529 -1.028 . . . . 0.0 110.529 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.87 23.34 Favored Glycine 0 CA--C 1.519 0.325 0 N-CA-C 110.547 -1.021 . . . . 0.0 110.547 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.63 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.163 0.506 . . . . 0.0 110.47 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.478 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.46 79.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.218 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.518 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.81 87.77 Favored Glycine 0 CA--C 1.52 0.402 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.57 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-O 121.179 0.514 . . . . 0.0 110.529 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.1 89.59 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.527 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.58 89.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.523 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.01 98.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.537 -0.756 . . . . 0.0 110.532 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.27 91.28 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.539 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.02 58.58 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.498 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.21 46.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.471 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.31 -40.15 81.78 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.464 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.9 -49.95 56.59 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.65 -45.89 84.85 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.133 0.492 . . . . 0.0 110.477 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.2 78.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.507 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.24 91.14 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.523 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.69 87.01 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.493 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.604 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.93 -41.56 82.38 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.515 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.6 -34.14 62.78 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.515 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.13 -22.7 44.76 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.484 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.8 -32.45 8.83 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.481 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.604 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.617 -0.72 . . . . 0.0 . -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.519 0.326 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.96 81.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.133 0.492 . . . . 0.0 110.483 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.03 48.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.509 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -50.01 69.98 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.539 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.5 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.57 -69.98 0.18 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.525 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.87 -30.24 70.35 Favored 'General case' 0 CA--C 1.519 -0.243 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.544 179.909 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.75 -42.91 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.499 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.12 27.26 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.516 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.58 83.65 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.487 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.9 79.51 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.541 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.17 90.96 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.474 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.476 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.62 -36.11 83.2 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.492 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.486 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.62 -64.39 1.2 Allowed 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.464 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.79 -68.41 1.69 Allowed Glycine 0 CA--C 1.519 0.329 0 N-CA-C 110.579 -1.009 . . . . 0.0 110.579 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.31 95.0 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.174 0.512 . . . . 0.0 110.499 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.476 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.06 -48.67 68.13 Favored Glycine 0 CA--C 1.519 0.338 0 N-CA-C 110.531 -1.027 . . . . 0.0 110.531 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.486 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.04 65.14 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.112 0.482 . . . . 0.0 110.478 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.8 -45.9 84.31 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.501 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.74 -39.56 89.13 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.498 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.22 -39.44 94.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.501 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.28 89.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.501 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.55 -39.59 97.79 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.467 -1.053 . . . . 0.0 110.467 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.86 23.13 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.505 -1.038 . . . . 0.0 110.505 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.63 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 121.164 0.507 . . . . 0.0 110.491 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.4 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.465 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.67 -37.51 79.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.461 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.99 -44.8 87.9 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.38 -39.81 85.65 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.122 0.487 . . . . 0.0 110.494 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.08 89.36 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.537 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.19 -40.55 89.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.476 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.97 98.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.521 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.59 -45.36 90.74 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.495 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.92 -29.97 57.48 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.538 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.37 -33.22 47.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.508 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.22 81.92 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -50.03 56.0 Favored Glycine 0 CA--C 1.52 0.394 0 N-CA-C 110.456 -1.058 . . . . 0.0 110.456 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.9 85.04 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.136 0.494 . . . . 0.0 110.536 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.49 -47.19 78.79 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.53 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.26 91.02 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.523 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.73 87.02 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.51 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.54 82.68 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.549 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.18 62.71 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.464 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.75 44.9 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.513 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.47 8.85 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.53 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.605 -0.725 . . . . 0.0 . -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.422 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.07 -49.96 81.44 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.132 0.491 . . . . 0.0 110.512 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.91 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.506 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.094 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.98 -49.98 70.11 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.53 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.657 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.06 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.541 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.094 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.66 -70.0 0.18 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.476 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.87 -30.2 70.31 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.55 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -42.96 86.74 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.224 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.503 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.13 26.82 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.543 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.53 -46.53 83.74 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.51 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.85 79.38 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.527 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.46 -41.21 91.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.492 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.473 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.62 -36.12 83.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.558 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.48 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.501 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.47 1.66 Allowed Glycine 0 CA--C 1.519 0.344 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.3 95.16 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.163 0.506 . . . . 0.0 110.53 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.473 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.77 67.16 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.464 -1.054 . . . . 0.0 110.464 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.48 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.78 -19.96 65.16 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.171 0.51 . . . . 0.0 110.532 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.78 -45.95 84.17 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.523 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.51 88.91 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.535 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.44 94.61 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.478 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.14 -41.32 89.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.493 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.49 -39.65 97.91 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.9 23.16 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.508 -1.037 . . . . 0.0 110.508 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.6 88.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.19 0.519 . . . . 0.0 110.526 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.527 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.63 -37.54 79.91 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.49 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.82 87.76 Favored Glycine 0 CA--C 1.519 0.343 0 N-CA-C 110.532 -1.027 . . . . 0.0 110.532 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.73 85.61 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 121.164 0.506 . . . . 0.0 110.561 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.17 89.88 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.535 -0.757 . . . . 0.0 110.47 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.05 -40.57 89.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.542 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.0 98.61 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.225 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.499 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.59 -45.28 91.13 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.504 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.06 57.94 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.503 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.19 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.474 -179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.17 81.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.498 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.79 -50.01 55.95 Favored Glycine 0 CA--C 1.52 0.369 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.95 84.8 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.176 0.513 . . . . 0.0 110.498 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.24 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.493 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.66 -44.24 91.05 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.467 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.11 -39.71 87.17 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.466 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.86 -41.55 82.69 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.545 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.17 62.73 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.474 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.75 44.92 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.516 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.51 8.84 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.533 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.253 0 CA-C-N 115.595 -0.729 . . . . 0.0 . 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.358 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.08 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.223 0 CA-C-O 121.139 0.495 . . . . 0.0 110.514 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.02 48.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.494 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.088 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -50.01 70.08 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.46 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.495 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.088 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.58 -69.95 0.18 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.525 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -67.01 -30.13 70.15 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.504 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -43.0 86.85 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.503 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.1 26.56 Favored 'General case' 0 CA--C 1.519 -0.216 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.565 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.55 -46.55 83.78 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.87 79.43 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.501 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.2 91.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.486 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.467 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.56 -36.17 83.34 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.535 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.487 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.505 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.49 1.65 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.27 95.17 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 121.162 0.506 . . . . 0.0 110.532 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.467 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.11 -48.66 68.08 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.491 -1.044 . . . . 0.0 110.491 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.97 65.08 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.185 0.516 . . . . 0.0 110.514 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.94 84.27 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.518 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.83 -39.47 89.15 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.486 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.25 -39.39 94.46 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.512 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.3 89.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.492 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.59 97.85 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.92 22.8 Favored Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.59 88.5 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.145 0.497 . . . . 0.0 110.517 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.65 -43.39 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.497 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.72 -37.44 79.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.514 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -56.01 -44.81 88.02 Favored Glycine 0 CA--C 1.52 0.391 0 N-CA-C 110.487 -1.045 . . . . 0.0 110.487 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.79 85.69 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.157 0.503 . . . . 0.0 110.536 179.934 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.08 89.48 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.531 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.12 -40.58 89.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.513 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.16 -43.05 98.64 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.483 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.47 -45.37 91.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.49 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.02 -29.96 58.49 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.489 -179.927 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.22 46.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.503 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.24 81.92 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.507 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.81 -50.02 55.96 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.507 -1.037 . . . . 0.0 110.507 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.5 -46.0 84.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.151 0.501 . . . . 0.0 110.508 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.18 78.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.532 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.24 91.06 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.499 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.72 87.11 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.487 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.59 82.62 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.478 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.13 62.7 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.491 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.11 -22.76 44.72 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.47 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.5 8.84 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.668 -0.696 . . . . 0.0 110.521 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.331 -0.236 0 CA-C-N 115.617 -0.719 . . . . 0.0 . 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.357 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.92 81.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.15 0.5 . . . . 0.0 110.519 179.962 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.04 48.3 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.495 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.096 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.99 70.03 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.52 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.509 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.096 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.58 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.489 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.16 70.22 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.529 179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.79 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.479 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.5 -46.13 26.97 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.504 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.59 83.53 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.479 179.992 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.08 -34.91 79.55 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.503 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.14 90.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.507 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.464 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.67 -36.1 83.18 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.538 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.498 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.32 1.21 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.514 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.48 1.66 Allowed Glycine 0 CA--C 1.52 0.371 0 N-CA-C 110.506 -1.038 . . . . 0.0 110.506 179.962 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.75 -42.36 95.22 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.166 0.508 . . . . 0.0 110.533 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.464 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -64.99 -48.71 68.05 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.964 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.498 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -20.0 65.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.139 0.495 . . . . 0.0 110.481 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.93 84.21 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.516 179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.79 -39.51 89.14 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.469 -179.994 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.25 -39.4 94.51 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.507 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.18 -41.31 89.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.494 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.43 -39.71 98.03 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.94 23.15 Favored Glycine 0 CA--C 1.52 0.399 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.57 88.54 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.161 0.505 . . . . 0.0 110.54 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.68 -43.39 98.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.494 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.6 -37.54 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.533 179.932 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.82 87.77 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.513 -1.035 . . . . 0.0 110.513 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.78 85.57 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.132 0.492 . . . . 0.0 110.501 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.3 -40.14 89.46 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.533 179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.18 -40.53 89.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.515 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.03 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.556 -0.747 . . . . 0.0 110.536 179.948 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.33 91.06 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.484 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.01 57.75 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.543 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.41 -33.13 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.5 -179.965 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.34 -40.19 81.63 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.49 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.78 -50.06 55.73 Favored Glycine 0 CA--C 1.52 0.377 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.54 -45.99 84.78 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.151 0.501 . . . . 0.0 110.494 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.43 -47.23 78.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.492 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.26 90.99 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.464 -179.977 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.74 87.07 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.473 -179.971 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.596 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.85 -41.6 82.66 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.531 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.6 -34.15 62.78 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.481 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.14 -22.69 44.74 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.501 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.77 -32.5 8.82 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.521 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.596 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 115.618 -0.719 . . . . 0.0 . 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.373 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.94 81.52 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.147 0.499 . . . . 0.0 110.524 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.95 -30.01 48.19 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.493 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.95 70.23 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.52 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.646 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.535 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -69.96 0.18 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.517 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.98 -30.17 70.22 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.506 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -42.94 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.548 179.953 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.45 -46.2 26.46 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.511 179.933 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.45 -46.58 83.44 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.521 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.92 79.55 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.42 -41.19 90.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.532 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.464 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.62 -36.15 83.32 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.531 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.502 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.57 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.468 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.544 -1.022 . . . . 0.0 110.544 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.37 95.11 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.166 0.508 . . . . 0.0 110.48 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.464 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.07 -48.64 68.5 Favored Glycine 0 CA--C 1.52 0.366 0 N-CA-C 110.52 -1.032 . . . . 0.0 110.52 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.502 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.82 -20.04 65.13 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.145 0.498 . . . . 0.0 110.503 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.72 -46.01 84.08 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.515 179.971 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.71 -39.53 88.88 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.546 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.17 -39.48 94.78 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.524 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.08 -41.34 89.35 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.613 -0.722 . . . . 0.0 110.528 179.954 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.63 97.88 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.89 23.21 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.59 88.7 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 121.153 0.501 . . . . 0.0 110.508 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.4 98.5 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.501 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.53 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.493 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.83 87.61 Favored Glycine 0 CA--C 1.519 0.327 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.76 85.6 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.148 0.499 . . . . 0.0 110.517 179.975 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.13 89.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.547 -0.751 . . . . 0.0 110.512 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.15 -40.56 89.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.538 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.09 -43.05 98.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.515 179.942 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.35 91.02 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.492 -179.977 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.91 -30.06 57.48 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.509 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.492 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.15 81.91 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.533 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -50.06 55.97 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.462 -1.055 . . . . 0.0 110.462 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.51 -45.92 85.16 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.19 0.519 . . . . 0.0 110.561 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.26 78.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.507 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.6 -44.27 91.15 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.485 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.73 87.02 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.644 -0.707 . . . . 0.0 110.505 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.56 82.61 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.571 -0.741 . . . . 0.0 110.485 -179.996 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.14 -22.7 44.72 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.49 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.56 8.82 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.52 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 115.609 -0.723 . . . . 0.0 . 179.968 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.389 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.98 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.119 0.485 . . . . 0.0 110.482 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.88 -30.05 48.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.519 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.98 70.06 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.547 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.646 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.507 179.955 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.57 -70.05 0.18 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.519 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.9 -30.18 70.26 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.524 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.67 -43.04 86.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.482 179.952 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.51 -46.13 27.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.513 -179.946 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.58 83.54 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.499 179.96 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.87 79.44 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.498 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.51 -41.18 90.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.476 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.474 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.68 -36.1 83.17 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.58 -0.737 . . . . 0.0 110.494 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.499 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.31 1.22 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.54 179.954 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.89 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.349 0 N-CA-C 110.523 -1.031 . . . . 0.0 110.523 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.26 95.03 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.137 0.494 . . . . 0.0 110.515 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.474 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.07 -48.71 67.72 Favored Glycine 0 CA--C 1.519 0.331 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.499 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.14 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.138 0.494 . . . . 0.0 110.526 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -46.0 84.08 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.511 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.51 88.97 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.52 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.44 94.63 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.515 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.22 -41.28 88.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.486 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.59 97.82 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.505 -1.038 . . . . 0.0 110.505 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.93 22.83 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.465 -1.054 . . . . 0.0 110.465 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.59 88.5 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.139 0.495 . . . . 0.0 110.501 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.42 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.484 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.58 80.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.456 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.88 -44.88 87.39 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.478 -1.049 . . . . 0.0 110.478 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.34 -39.83 85.83 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 121.142 0.496 . . . . 0.0 110.497 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.28 -40.18 89.51 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.532 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.04 -40.66 89.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.533 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -42.97 98.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.529 -0.759 . . . . 0.0 110.506 -179.972 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.6 -45.29 91.01 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.549 -0.751 . . . . 0.0 110.483 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -30.0 58.29 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.518 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.492 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.15 81.75 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.495 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -49.99 56.26 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.59 -45.97 84.68 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.154 0.502 . . . . 0.0 110.468 -179.961 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.4 -47.24 78.43 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.508 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.68 -44.22 91.05 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.515 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.75 87.12 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.489 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.605 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.57 82.64 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.491 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.72 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.529 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.73 44.92 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.527 179.93 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.53 8.82 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.605 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 115.601 -0.727 . . . . 0.0 . -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.353 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.99 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-O 121.106 0.479 . . . . 0.0 110.472 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.04 48.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.95 70.14 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.553 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.652 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.508 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.503 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.18 70.26 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.555 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.71 -42.92 86.57 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.58 -46.07 27.85 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.525 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.55 -46.51 83.82 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.51 179.974 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.86 79.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.509 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.16 90.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.464 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.476 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.65 -36.1 83.18 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.49 -179.959 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.475 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.35 1.21 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.487 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.49 1.65 Allowed Glycine 0 CA--C 1.52 0.358 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.33 95.13 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-O 121.176 0.513 . . . . 0.0 110.519 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.476 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -64.99 -48.72 67.94 Favored Glycine 0 CA--C 1.519 0.322 0 N-CA-C 110.535 -1.026 . . . . 0.0 110.535 179.933 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.475 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -19.99 65.12 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.109 0.48 . . . . 0.0 110.484 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.73 -46.03 83.95 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.483 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.51 88.91 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.512 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.37 94.41 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.509 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.29 89.06 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.531 179.941 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.5 -39.58 97.83 Favored Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.558 -1.017 . . . . 0.0 110.558 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.97 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.987 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.43 -43.57 88.8 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.173 0.511 . . . . 0.0 110.519 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.61 -43.43 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.511 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.5 79.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.493 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.84 87.75 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.441 -1.063 . . . . 0.0 110.441 -179.952 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.42 -39.75 85.51 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.12 0.486 . . . . 0.0 110.517 -179.976 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.09 89.56 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.526 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.61 89.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.503 179.962 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.0 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.531 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.34 91.05 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.514 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.96 -30.03 58.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.495 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.27 -33.29 46.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.486 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.22 -40.25 82.12 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.492 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -49.96 56.27 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.62 -45.94 84.73 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.128 0.49 . . . . 0.0 110.473 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.25 78.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.477 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.57 -44.29 91.19 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.514 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.77 87.16 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.606 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.56 82.76 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.501 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.66 -34.14 62.66 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.51 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.73 44.91 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.531 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.55 8.82 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.505 179.996 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 115.614 -0.721 . . . . 0.0 . 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.356 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.9 81.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-O 121.165 0.507 . . . . 0.0 110.545 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.07 48.37 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.49 179.969 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.082 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.98 -49.98 70.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.479 -179.952 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.14 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.544 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.082 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.523 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.23 70.32 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.495 179.977 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.7 -42.96 86.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.508 -179.996 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.09 27.23 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.527 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.56 83.67 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.488 179.961 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.91 79.53 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.524 179.971 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.17 90.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.485 -179.991 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.473 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.65 -36.09 83.13 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.506 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.508 179.98 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.519 -1.033 . . . . 0.0 110.519 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.32 95.02 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.188 0.518 . . . . 0.0 110.47 -179.971 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.473 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.09 -48.64 68.38 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.9 -19.99 65.06 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.136 0.493 . . . . 0.0 110.443 -179.978 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.7 -46.02 84.13 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.532 179.961 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.7 -39.54 88.89 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.536 179.981 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.44 94.63 Favored 'General case' 0 CA--C 1.519 -0.224 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.548 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.07 -41.38 89.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.56 179.911 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.4 -39.68 98.03 Favored Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.537 -1.025 . . . . 0.0 110.537 179.956 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.49 -49.88 23.15 Favored Glycine 0 CA--C 1.521 0.408 0 N-CA-C 110.468 -1.053 . . . . 0.0 110.468 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.46 -43.57 88.93 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.121 0.486 . . . . 0.0 110.468 -179.942 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.67 -43.35 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.47 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.73 -37.5 79.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.468 -179.963 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.91 -44.82 87.54 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.486 -1.046 . . . . 0.0 110.486 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.43 -39.76 85.46 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.18 0.514 . . . . 0.0 110.517 -179.97 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.29 -40.17 89.5 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.558 -0.747 . . . . 0.0 110.533 179.946 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.07 -40.65 89.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.528 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.95 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.532 -0.758 . . . . 0.0 110.545 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.57 -45.35 90.87 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.477 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.93 -30.03 57.71 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.54 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.35 -33.21 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.494 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.3 -40.16 81.81 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.491 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -50.05 56.01 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.91 85.04 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.165 0.507 . . . . 0.0 110.511 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.45 -47.21 78.63 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.509 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.24 90.98 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.503 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.05 -39.73 86.99 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.516 179.963 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.605 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.63 82.69 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.493 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.14 62.75 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.495 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.12 -22.69 44.8 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.508 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.52 8.83 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.505 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.605 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.241 0 CA-C-N 115.611 -0.722 . . . . 0.0 . -179.992 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.519 0.324 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-O 121.124 0.488 . . . . 0.0 110.506 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.98 -29.97 48.02 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.468 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.02 -49.99 70.16 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.487 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.642 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.06 -47.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.518 179.965 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.508 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.21 70.28 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.506 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.66 -42.98 86.51 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 115.641 -0.708 . . . . 0.0 110.499 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.56 -46.07 27.56 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.488 -179.943 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.57 -46.48 83.9 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.517 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.87 79.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.531 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.11 90.68 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.219 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.525 179.97 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.463 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.74 -36.09 83.17 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.483 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.491 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.495 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.44 1.68 Allowed Glycine 0 CA--C 1.52 0.38 0 N-CA-C 110.529 -1.028 . . . . 0.0 110.529 179.983 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.8 -42.35 95.11 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.148 0.499 . . . . 0.0 110.512 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.463 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.65 68.55 Favored Glycine 0 CA--C 1.52 0.348 0 N-CA-C 110.534 -1.026 . . . . 0.0 110.534 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.99 65.09 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.15 0.5 . . . . 0.0 110.502 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.7 -46.05 84.01 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.529 179.953 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.55 88.9 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.528 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.18 -39.47 94.74 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.479 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.31 89.1 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.505 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.58 97.86 Favored Glycine 0 CA--C 1.52 0.357 0 N-CA-C 110.564 -1.014 . . . . 0.0 110.564 179.955 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.96 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.62 88.57 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.124 0.488 . . . . 0.0 110.466 -179.986 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.41 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.479 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.53 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.432 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.94 -44.82 87.67 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.482 -1.047 . . . . 0.0 110.482 -179.965 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.43 -39.77 85.47 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.167 0.508 . . . . 0.0 110.513 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.32 -40.14 89.52 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.533 179.947 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.15 -40.56 89.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.06 98.7 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.502 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.54 -45.31 91.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.496 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.02 57.78 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.553 179.96 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.24 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.492 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.17 81.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.487 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -49.97 56.42 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 -179.973 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.92 84.88 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.149 0.5 . . . . 0.0 110.521 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.51 -47.23 78.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.481 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.24 91.14 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.527 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.03 -39.74 86.94 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.52 179.95 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.586 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.58 82.47 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.479 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.17 62.76 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.489 -179.983 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.74 44.92 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.512 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.57 8.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.54 179.978 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.586 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 115.607 -0.724 . . . . 0.0 . 179.97 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.353 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.97 81.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-O 121.125 0.488 . . . . 0.0 110.482 179.995 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.02 48.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.03 -49.96 70.25 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.481 -179.968 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.08 -47.08 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.529 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.513 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.9 -30.19 70.28 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.529 179.929 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.97 86.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.467 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.14 26.79 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.516 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.54 -46.55 83.76 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.47 -179.971 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.09 -34.91 79.54 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.515 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.16 90.87 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.504 -179.975 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 13' ' ' THR . . . . . 0.467 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.6 -36.18 83.4 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.484 -179.994 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.506 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.31 1.22 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.491 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.9 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.36 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.97 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.28 95.17 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.116 0.484 . . . . 0.0 110.518 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 17' ' ' GLY . . . . . 0.467 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.71 67.74 Favored Glycine 0 CA--C 1.519 0.326 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 179.966 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.506 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.14 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.114 0.483 . . . . 0.0 110.484 -179.993 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.8 -45.99 83.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.492 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.57 88.96 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.501 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.19 -39.45 94.69 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.498 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.3 89.07 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.63 -0.713 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.64 97.92 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.508 -1.037 . . . . 0.0 110.508 179.989 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.86 23.17 Favored Glycine 0 CA--C 1.52 0.404 0 N-CA-C 110.483 -1.047 . . . . 0.0 110.483 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.42 -43.62 88.77 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.139 0.495 . . . . 0.0 110.49 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.59 -43.39 98.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.53 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.48 79.79 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.499 179.996 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.98 -44.86 87.89 Favored Glycine 0 CA--C 1.52 0.39 0 N-CA-C 110.444 -1.063 . . . . 0.0 110.444 -179.969 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.76 85.71 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.161 0.505 . . . . 0.0 110.511 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.35 -40.12 89.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.506 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.12 -40.57 89.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.5 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.19 -43.01 98.59 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.506 -179.981 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.37 90.98 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.484 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.0 57.7 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.501 -179.988 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.512 -179.982 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.25 -40.22 82.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.5 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.83 -50.04 55.95 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.52 -45.95 85.0 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.194 0.521 . . . . 0.0 110.522 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.24 78.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.459 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.27 91.12 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.511 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.72 86.97 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.619 -0.718 . . . . 0.0 110.501 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.92 -41.51 82.49 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.529 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.66 -34.17 62.65 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.467 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.08 -22.71 44.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.525 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.7 -32.57 8.82 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.519 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 115.608 -0.724 . . . . 0.0 . 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.379 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.96 81.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-O 121.111 0.482 . . . . 0.0 110.495 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.493 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -50.01 70.0 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.483 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.552 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.498 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.89 -30.16 70.24 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.574 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.77 -42.98 86.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.471 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.11 26.89 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.5 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.5 -46.59 83.58 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.516 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.04 -34.96 79.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.512 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.43 -41.17 90.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.509 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.465 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.71 -36.09 83.15 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.498 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.472 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.86 -68.45 1.68 Allowed Glycine 0 CA--C 1.519 0.339 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.3 95.03 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.131 0.491 . . . . 0.0 110.484 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.465 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.08 -48.64 68.41 Favored Glycine 0 CA--C 1.519 0.343 0 N-CA-C 110.522 -1.031 . . . . 0.0 110.522 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.99 65.09 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.095 0.474 . . . . 0.0 110.484 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.73 -45.94 84.36 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.538 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.5 89.07 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.524 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.28 -39.41 94.52 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.48 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.19 -41.29 89.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.516 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.63 97.9 Favored Glycine 0 CA--C 1.52 0.378 0 N-CA-C 110.524 -1.03 . . . . 0.0 110.524 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.9 23.13 Favored Glycine 0 CA--C 1.52 0.355 0 N-CA-C 110.529 -1.029 . . . . 0.0 110.529 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.35 -43.66 88.43 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.16 0.505 . . . . 0.0 110.489 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.53 -43.43 98.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.52 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.51 79.87 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.479 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.9 -44.83 87.5 Favored Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.546 -1.021 . . . . 0.0 110.546 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.77 85.57 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 121.197 0.522 . . . . 0.0 110.522 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.35 -40.07 89.43 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.539 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.21 -40.5 89.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.536 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.15 -43.03 98.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.55 -0.75 . . . . 0.0 110.513 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.31 91.17 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.517 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -29.97 58.47 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.505 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.32 -33.21 46.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.532 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.33 -40.17 81.68 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.467 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -49.99 56.27 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.457 -1.057 . . . . 0.0 110.457 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.57 -45.96 84.81 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.155 0.502 . . . . 0.0 110.462 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.22 78.64 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.513 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.22 91.09 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.501 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.12 -39.7 87.17 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.513 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.595 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.55 82.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.523 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.1 62.65 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.49 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.09 -22.74 44.8 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.529 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.76 -32.49 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.595 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 115.618 -0.719 . . . . 0.0 . 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.441 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.96 81.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.112 0.482 . . . . 0.0 110.494 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.489 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -50.0 70.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.526 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.656 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.02 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.535 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.53 -70.05 0.18 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.504 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.88 -30.2 70.3 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.515 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -42.96 86.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.5 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.13 26.89 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.513 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.67 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.497 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.91 79.53 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.528 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.48 -41.17 90.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.493 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.474 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.63 -36.1 83.15 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.503 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.487 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.472 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.327 0 N-CA-C 110.524 -1.03 . . . . 0.0 110.524 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.35 95.15 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.188 0.518 . . . . 0.0 110.502 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.474 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.04 -48.69 68.01 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.81 -20.01 65.14 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.134 0.492 . . . . 0.0 110.473 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -45.92 84.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.545 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.51 89.1 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.494 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.42 94.56 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.494 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.13 -41.34 89.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.504 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.65 97.93 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.504 -1.039 . . . . 0.0 110.504 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.5 -49.88 23.08 Favored Glycine 0 CA--C 1.52 0.346 0 N-CA-C 110.521 -1.032 . . . . 0.0 110.521 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.62 88.53 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 121.169 0.509 . . . . 0.0 110.512 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.59 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.512 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.49 79.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.49 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.84 87.73 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.76 85.62 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.19 0.519 . . . . 0.0 110.539 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.34 -40.1 89.47 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.547 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.59 89.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.518 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.11 -43.05 98.71 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.551 -0.749 . . . . 0.0 110.526 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.49 -45.31 91.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.517 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.02 -30.0 58.59 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.475 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.24 46.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.485 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.29 -40.19 81.87 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.477 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.0 56.26 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.97 84.81 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.15 0.5 . . . . 0.0 110.503 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.41 -47.27 78.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.479 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.26 91.07 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.488 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.04 -39.76 87.05 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.5 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.594 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.52 82.65 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.522 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.69 -34.14 62.58 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.447 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.15 -22.67 44.73 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.472 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.54 8.82 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.529 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.594 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 115.598 -0.728 . . . . 0.0 . 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.365 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.97 81.42 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.12 0.486 . . . . 0.0 110.496 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.491 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.079 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.95 70.22 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.538 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.522 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.079 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.502 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.96 -30.14 70.19 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.53 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.68 -43.02 86.72 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.497 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.17 26.6 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.519 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.58 83.61 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.491 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.86 79.4 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.539 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.13 90.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.489 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.476 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.69 -36.1 83.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.52 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.479 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.337 0 N-CA-C 110.531 -1.028 . . . . 0.0 110.531 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.31 95.17 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.165 0.507 . . . . 0.0 110.539 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.476 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.71 67.77 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.81 -19.96 65.13 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 121.148 0.499 . . . . 0.0 110.532 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.81 -45.94 84.1 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.498 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.49 88.9 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.526 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.28 -39.47 94.67 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.452 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.1 -41.31 89.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.534 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.62 97.89 Favored Glycine 0 CA--C 1.52 0.369 0 N-CA-C 110.519 -1.032 . . . . 0.0 110.519 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.85 23.13 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.43 -43.58 88.8 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.161 0.505 . . . . 0.0 110.492 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.36 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.516 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.49 79.81 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.239 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.508 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.83 87.82 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.75 85.56 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.171 0.51 . . . . 0.0 110.494 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.43 -40.04 89.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.502 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.14 -40.56 89.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.19 -42.95 98.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.529 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.57 -45.3 91.07 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.52 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.04 -29.97 58.59 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.548 -0.751 . . . . 0.0 110.499 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.23 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.507 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.23 81.93 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.613 -0.722 . . . . 0.0 110.525 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.76 -50.06 55.64 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.57 -45.94 84.89 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.187 0.518 . . . . 0.0 110.532 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.29 78.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.524 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.23 91.25 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.498 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.74 87.17 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.596 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.6 82.73 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.531 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.59 -34.13 62.79 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.55 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.11 -22.72 44.77 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.506 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.51 8.84 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.503 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.596 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.239 0 CA-C-N 115.613 -0.722 . . . . 0.0 . -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.345 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.98 81.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-O 121.116 0.484 . . . . 0.0 110.438 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.03 48.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.48 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.096 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.94 -49.99 69.97 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.552 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.633 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.1 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.521 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.096 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -70.0 0.18 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.5 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.18 70.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.507 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.75 -42.94 86.76 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.509 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.54 -46.12 27.48 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.503 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.65 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.478 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.15 -34.85 79.37 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.481 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.2 90.96 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.511 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.465 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.68 -36.09 83.15 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.519 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.491 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.57 -64.38 1.2 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.5 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.87 -42.23 95.01 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.137 0.494 . . . . 0.0 110.508 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.465 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.15 -48.62 68.32 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.499 -1.04 . . . . 0.0 110.499 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -19.99 65.12 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.133 0.492 . . . . 0.0 110.498 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -46.02 83.91 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.512 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.64 -39.58 88.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.526 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.46 94.69 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.462 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.19 -41.26 88.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.521 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.7 98.0 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.517 -1.033 . . . . 0.0 110.517 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.92 23.24 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.479 -1.048 . . . . 0.0 110.479 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.62 88.72 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.103 0.477 . . . . 0.0 110.489 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.58 -43.44 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.51 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.49 79.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.493 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.92 -44.82 87.57 Favored Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.543 -1.023 . . . . 0.0 110.543 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.81 85.69 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.116 0.484 . . . . 0.0 110.499 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.3 -40.15 89.48 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.535 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.14 -40.56 89.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.531 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.01 98.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.546 -0.752 . . . . 0.0 110.534 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.49 -45.36 91.12 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.529 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.01 -29.98 58.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.477 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.39 -33.15 46.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.484 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.33 -40.22 81.67 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.46 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -49.99 56.14 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.91 85.04 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.153 0.501 . . . . 0.0 110.547 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.26 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.491 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.23 91.09 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.533 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.01 -39.76 86.94 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.507 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.53 82.54 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.496 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.67 -34.15 62.62 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.473 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.74 44.87 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.49 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.56 8.82 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.637 -0.711 . . . . 0.0 110.516 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.283 0 CA-C-N 115.613 -0.721 . . . . 0.0 . 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.419 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.146 0.498 . . . . 0.0 110.495 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.05 48.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.494 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.086 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.96 70.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.496 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.517 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.086 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.6 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.494 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.97 -30.13 70.17 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.525 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.8 -42.91 86.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.473 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.08 27.18 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.516 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.57 -46.52 83.86 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.517 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.88 79.44 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.486 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.16 90.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.473 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.467 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.64 -36.13 83.26 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.53 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.535 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.34 95.14 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.178 0.513 . . . . 0.0 110.496 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.467 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.0 -48.7 68.1 Favored Glycine 0 CA--C 1.519 0.331 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.96 65.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.163 0.506 . . . . 0.0 110.515 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.75 -46.0 84.05 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.529 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.52 88.97 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.541 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.41 94.55 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.554 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.15 -41.33 89.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.502 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.62 97.86 Favored Glycine 0 CA--C 1.52 0.379 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.43 -49.93 23.25 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.521 -1.032 . . . . 0.0 110.521 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.65 88.62 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.099 0.476 . . . . 0.0 110.464 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.53 -43.48 98.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.653 -0.703 . . . . 0.0 110.495 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.49 79.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.478 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.99 -44.8 87.92 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.58 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 121.181 0.515 . . . . 0.0 110.526 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.14 89.71 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.517 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.08 -40.59 89.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.541 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.11 -43.04 98.7 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.494 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.32 91.11 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.498 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.01 58.49 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.489 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.24 47.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.469 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.19 81.95 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.518 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.8 -50.05 55.84 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.52 -45.97 84.93 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.199 0.523 . . . . 0.0 110.503 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.49 -47.18 78.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.495 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.24 91.0 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.477 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.74 87.08 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.478 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.602 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.93 -41.52 82.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.494 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.2 62.76 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.476 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.68 44.99 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.532 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.79 -32.55 8.79 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.454 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.602 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.331 -0.238 0 CA-C-N 115.633 -0.712 . . . . 0.0 . -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.408 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.97 81.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.106 0.479 . . . . 0.0 110.505 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.06 48.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.499 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.076 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.93 -50.02 69.88 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.547 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.5 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.076 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.97 0.18 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.516 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.98 -30.13 70.16 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.552 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.485 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.5 -46.13 27.02 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.493 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.52 83.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.478 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.86 79.4 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.506 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.18 90.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.499 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.475 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.67 -36.11 83.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.528 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.506 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.31 1.22 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.43 1.68 Allowed Glycine 0 CA--C 1.519 0.337 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.8 -42.32 95.11 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.205 0.526 . . . . 0.0 110.53 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.475 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.12 -48.6 68.7 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.506 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -20.0 65.08 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.17 0.51 . . . . 0.0 110.482 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.95 84.12 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.608 -0.723 . . . . 0.0 110.491 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.56 88.93 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.517 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.43 94.56 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.48 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.15 -41.3 89.12 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.513 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.66 97.93 Favored Glycine 0 CA--C 1.52 0.387 0 N-CA-C 110.466 -1.054 . . . . 0.0 110.466 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.5 -49.86 23.21 Favored Glycine 0 CA--C 1.52 0.403 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.4 -43.6 88.64 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.166 0.508 . . . . 0.0 110.515 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.43 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.499 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.61 -37.54 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.479 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.83 87.75 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.78 85.59 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.159 0.504 . . . . 0.0 110.5 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.34 -40.14 89.59 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.528 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.55 89.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.525 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.0 98.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.489 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.28 91.25 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.511 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.03 -29.98 58.56 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.485 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.24 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.478 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.31 -40.14 81.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.498 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -50.0 56.32 Favored Glycine 0 CA--C 1.52 0.378 0 N-CA-C 110.499 -1.04 . . . . 0.0 110.499 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.9 84.97 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.167 0.508 . . . . 0.0 110.503 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.22 78.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.2 91.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.502 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.78 87.22 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.486 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.592 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.5 82.69 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.501 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.7 -34.13 62.56 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.476 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.69 44.86 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.52 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.77 -32.56 8.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.457 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.592 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.252 0 CA-C-N 115.642 -0.708 . . . . 0.0 . 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.373 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.93 81.56 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-O 121.149 0.5 . . . . 0.0 110.49 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.99 -29.98 48.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.481 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.99 70.06 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.531 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.5 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.95 0.18 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.485 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.95 -30.18 70.24 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.499 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.8 -42.93 86.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.482 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.43 -46.16 26.28 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.535 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.53 -46.58 83.67 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.508 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.93 79.59 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.511 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.17 90.86 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.483 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.476 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.69 -36.1 83.18 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.499 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.484 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.524 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.86 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.35 94.98 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.155 0.502 . . . . 0.0 110.475 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.476 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.01 -48.69 68.12 Favored Glycine 0 CA--C 1.519 0.344 0 N-CA-C 110.516 -1.034 . . . . 0.0 110.516 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.484 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -20.01 65.12 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.116 0.484 . . . . 0.0 110.471 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.72 -45.97 84.26 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.533 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.74 -39.51 88.97 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.535 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.46 94.68 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.12 -41.33 89.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.526 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.58 97.82 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.9 22.91 Favored Glycine 0 CA--C 1.52 0.358 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.62 88.52 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.178 0.513 . . . . 0.0 110.532 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.64 -43.39 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.48 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.57 80.0 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.484 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.89 -44.83 87.44 Favored Glycine 0 CA--C 1.52 0.357 0 N-CA-C 110.51 -1.036 . . . . 0.0 110.51 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.44 -39.72 85.42 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.193 0.52 . . . . 0.0 110.519 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.39 -40.11 89.7 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.483 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.11 -40.56 89.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.51 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.15 -43.05 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.55 -0.75 . . . . 0.0 110.457 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.35 91.01 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.489 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.88 -30.08 57.2 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.518 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.16 46.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.472 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.2 81.72 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.505 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -49.99 56.3 Favored Glycine 0 CA--C 1.52 0.398 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.59 -45.91 84.97 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 121.16 0.505 . . . . 0.0 110.516 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.2 78.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.529 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.25 90.95 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.473 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.02 -39.78 87.02 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.496 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.592 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.85 -41.59 82.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.531 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.62 -34.16 62.74 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.475 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.69 44.94 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.493 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.78 -32.52 8.81 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.461 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.592 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 115.621 -0.718 . . . . 0.0 . -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.355 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.96 81.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-O 121.122 0.487 . . . . 0.0 110.504 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.501 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.069 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.04 -49.96 70.3 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.5 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.642 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.08 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.528 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.069 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.494 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.18 70.26 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.527 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.66 -43.05 86.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.487 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.15 26.87 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.484 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.64 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.483 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.09 -34.92 79.57 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.488 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.23 91.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.467 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.475 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.58 -36.18 83.39 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.487 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.471 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.501 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.516 -1.034 . . . . 0.0 110.516 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.31 95.07 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.148 0.499 . . . . 0.0 110.485 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.475 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.73 67.68 Favored Glycine 0 CA--C 1.52 0.352 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -20.01 65.16 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.15 0.5 . . . . 0.0 110.503 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.98 84.13 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.499 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.77 -39.48 88.94 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.501 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.44 94.63 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.475 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.26 88.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.496 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.49 -39.63 97.89 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.512 -1.035 . . . . 0.0 110.512 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.88 23.23 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.515 -1.034 . . . . 0.0 110.515 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.63 88.72 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.112 0.482 . . . . 0.0 110.441 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.477 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.63 -37.59 80.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.475 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.9 -44.81 87.49 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.41 -39.81 85.53 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.099 0.476 . . . . 0.0 110.487 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.32 -40.15 89.58 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.516 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.61 89.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.97 98.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.546 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.55 -45.32 91.07 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.478 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.02 58.51 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.49 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.3 -33.26 46.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.478 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.3 -40.16 81.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.475 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -49.99 56.26 Favored Glycine 0 CA--C 1.52 0.385 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.97 84.69 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.18 0.514 . . . . 0.0 110.492 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.25 78.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.544 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.24 91.2 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.536 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.08 -39.77 87.23 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.477 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.598 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.81 -41.63 82.81 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.512 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.59 -34.15 62.79 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.525 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.71 44.94 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.559 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.52 8.83 Favored 'General case' 0 CA--C 1.519 -0.215 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.525 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.598 -0.728 . . . . 0.0 . 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.371 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.99 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-O 121.099 0.476 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.89 -30.05 48.35 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.5 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.094 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.95 70.15 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.536 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.527 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.094 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -70.03 0.18 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.461 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.15 70.22 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.543 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.02 86.85 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.47 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.12 26.73 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.504 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.51 83.84 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.473 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.88 79.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.526 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.21 91.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.476 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.471 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.6 -36.19 83.43 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.512 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.56 -64.36 1.21 Allowed 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.49 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.44 1.68 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.507 -1.037 . . . . 0.0 110.507 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.35 95.0 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 121.144 0.497 . . . . 0.0 110.458 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.471 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -64.97 -48.72 68.01 Favored Glycine 0 N--CA 1.461 0.315 0 N-CA-C 110.532 -1.027 . . . . 0.0 110.532 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.84 -19.99 65.11 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.151 0.501 . . . . 0.0 110.506 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.71 -46.02 84.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.516 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.54 89.1 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.479 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.18 -39.46 94.71 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.487 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.14 -41.33 89.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.512 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.52 -39.57 97.8 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.48 -1.048 . . . . 0.0 110.48 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.9 22.92 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.62 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.145 0.498 . . . . 0.0 110.515 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.54 -43.48 98.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.491 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.65 -37.49 79.79 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.239 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.51 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.79 87.76 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.47 -39.74 85.3 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.125 0.488 . . . . 0.0 110.501 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.07 89.46 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.55 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.16 -40.58 89.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.48 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.03 98.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.529 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.27 91.26 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.51 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.05 -29.96 58.59 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.455 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.35 -33.23 47.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.521 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.23 -40.16 82.13 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.545 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.89 -49.99 56.42 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.457 -1.057 . . . . 0.0 110.457 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.96 84.86 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.227 0.536 . . . . 0.0 110.518 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.44 -47.23 78.58 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.499 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.66 -44.26 90.98 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.482 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.1 -39.7 87.08 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.648 -0.706 . . . . 0.0 110.485 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.604 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.91 -41.47 82.6 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.528 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.68 -34.14 62.61 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.448 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.71 44.81 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.474 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.75 -32.51 8.82 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.5 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.604 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.283 0 CA-C-N 115.602 -0.727 . . . . 0.0 . -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.374 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.97 81.41 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.131 0.491 . . . . 0.0 110.481 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.91 -30.05 48.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.486 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.075 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.94 -50.0 69.96 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.542 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.02 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.473 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.075 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.484 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.2 70.28 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.529 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.68 -43.01 86.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.547 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.45 -46.14 26.43 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.507 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.59 83.63 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.504 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.89 79.5 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.522 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.2 91.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.477 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.465 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.66 -36.12 83.23 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.511 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.502 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.36 1.2 Allowed 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.518 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.81 -42.33 95.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.186 0.517 . . . . 0.0 110.503 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.465 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.08 -48.69 67.91 Favored Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.502 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.15 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.14 0.495 . . . . 0.0 110.499 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.81 -45.96 84.05 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.476 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.52 89.01 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.502 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.43 94.57 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.458 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.16 -41.3 89.09 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.521 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.44 -39.66 97.97 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.517 -1.033 . . . . 0.0 110.517 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.9 22.88 Favored Glycine 0 CA--C 1.521 0.42 0 N-CA-C 110.442 -1.063 . . . . 0.0 110.442 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.64 88.55 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 121.143 0.496 . . . . 0.0 110.508 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.57 -43.44 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.493 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.48 79.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.456 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.89 87.65 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.474 -1.05 . . . . 0.0 110.474 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.35 -39.77 85.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.177 0.513 . . . . 0.0 110.534 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.42 -40.05 89.61 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.481 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.17 -40.54 89.41 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.547 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.22 -42.96 98.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.539 -0.755 . . . . 0.0 110.516 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.52 -45.36 90.97 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.508 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.95 -30.02 57.87 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.525 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.18 46.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.559 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.29 -40.23 81.86 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.474 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.84 -49.97 56.28 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.64 -45.88 84.93 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-O 121.154 0.502 . . . . 0.0 110.492 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.25 78.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.479 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.59 -44.26 91.21 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.492 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.1 -39.71 87.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.639 -0.709 . . . . 0.0 110.485 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.6 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.56 82.62 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.532 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.72 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.509 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.69 44.85 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.525 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.78 -32.49 8.82 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.519 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.6 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 . 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.41 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.96 81.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.106 0.479 . . . . 0.0 110.494 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.03 48.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.491 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.08 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.98 70.13 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.484 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.519 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.08 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.63 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.466 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.88 -30.24 70.35 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.501 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.71 -42.98 86.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.523 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.12 26.58 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.56 83.65 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.487 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.83 79.31 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.497 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.12 90.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.495 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.471 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.71 -36.07 83.09 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.504 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.496 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.37 1.2 Allowed 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.489 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.81 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.81 -42.37 95.05 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.153 0.502 . . . . 0.0 110.478 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.471 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.02 -48.69 68.14 Favored Glycine 0 CA--C 1.52 0.347 0 N-CA-C 110.53 -1.028 . . . . 0.0 110.53 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.496 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.88 -19.94 65.07 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.137 0.494 . . . . 0.0 110.502 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.78 -45.96 84.09 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.493 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.76 -39.52 89.08 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.497 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.47 94.73 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.512 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.1 -41.32 89.28 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.54 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.61 97.85 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.9 22.87 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.487 -1.045 . . . . 0.0 110.487 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.36 -43.6 88.44 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.163 0.506 . . . . 0.0 110.535 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.43 98.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.467 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.62 -37.57 79.97 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.485 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.87 -44.87 87.33 Favored Glycine 0 CA--C 1.519 0.329 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.79 85.72 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.18 0.514 . . . . 0.0 110.519 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.31 -40.18 89.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.483 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.53 89.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.54 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.02 98.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.504 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.35 91.06 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.506 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.97 -29.96 58.1 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.542 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.27 47.06 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.485 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.16 81.96 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.496 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.02 56.19 Favored Glycine 0 CA--C 1.52 0.391 0 N-CA-C 110.452 -1.059 . . . . 0.0 110.452 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.93 85.0 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 121.141 0.496 . . . . 0.0 110.517 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.27 78.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.456 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.19 91.3 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.541 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.12 -39.69 87.1 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.524 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.598 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.92 -41.56 82.44 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.476 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.13 62.68 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.481 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.73 44.79 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.499 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.53 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.51 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 115.619 -0.719 . . . . 0.0 . -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.397 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.95 81.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-O 121.168 0.509 . . . . 0.0 110.481 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.06 48.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.511 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.088 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.98 70.14 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.575 -0.738 . . . . 0.0 110.482 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.637 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.492 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.088 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.53 -69.98 0.18 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.58 -0.737 . . . . 0.0 110.541 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.96 -30.16 70.21 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.529 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.472 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.51 -46.15 27.16 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.501 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.45 -46.56 83.47 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.502 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.17 -34.86 79.39 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.463 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.17 90.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.482 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.478 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.66 -36.13 83.28 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.514 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.501 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.498 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.93 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.499 -1.041 . . . . 0.0 110.499 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.3 95.08 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.098 0.475 . . . . 0.0 110.46 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.478 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.71 67.83 Favored Glycine 0 N--CA 1.461 0.336 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.501 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.89 -19.92 65.06 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 121.13 0.49 . . . . 0.0 110.512 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -45.95 84.18 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.544 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.77 -39.52 89.1 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.482 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.39 94.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.458 -179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.21 -41.28 88.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.534 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.58 97.82 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.85 23.05 Favored Glycine 0 CA--C 1.52 0.38 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.62 88.72 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.116 0.484 . . . . 0.0 110.482 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.66 -43.38 98.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.479 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.51 79.83 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.535 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.86 87.74 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.453 -1.059 . . . . 0.0 110.453 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.79 85.57 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.126 0.488 . . . . 0.0 110.466 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.11 89.57 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.474 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.57 89.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.495 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.16 -42.97 98.53 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.216 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.58 -45.32 90.94 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.481 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -29.98 58.18 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.509 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.39 -33.16 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.506 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.19 81.89 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.516 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.88 -49.96 56.45 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.63 -45.91 84.82 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.162 0.506 . . . . 0.0 110.488 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.43 -47.26 78.51 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.488 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.24 91.07 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.485 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.13 -39.64 86.97 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.646 -0.706 . . . . 0.0 110.506 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.599 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.94 -41.52 82.41 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.501 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.13 62.66 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.13 -22.71 44.72 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.477 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.71 -32.53 8.84 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.502 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.599 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.283 0 CA-C-N 115.607 -0.724 . . . . 0.0 . -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.375 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.93 81.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-O 121.128 0.49 . . . . 0.0 110.512 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.97 -30.01 48.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.497 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.97 70.08 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.55 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.651 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.532 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.98 0.18 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.521 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.19 70.26 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.555 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.67 -43.03 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.517 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.43 -46.17 26.25 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.505 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.54 -46.54 83.75 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.492 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.07 -34.87 79.44 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.545 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.19 91.03 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.558 -0.747 . . . . 0.0 110.479 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.47 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.62 -36.13 83.26 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.497 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.485 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.33 1.21 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.49 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.515 -1.034 . . . . 0.0 110.515 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.26 95.04 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 121.117 0.484 . . . . 0.0 110.505 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.47 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.04 -48.76 67.2 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.485 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -19.98 65.15 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.148 0.499 . . . . 0.0 110.552 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -45.98 84.14 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.518 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.81 -39.44 88.96 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.507 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.43 94.6 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.483 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.26 88.92 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.519 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.55 -39.55 97.76 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.93 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.491 -1.043 . . . . 0.0 110.491 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.57 88.67 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.16 0.505 . . . . 0.0 110.539 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.67 -43.38 98.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.459 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.56 79.99 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.448 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.86 -44.9 87.3 Favored Glycine 0 CA--C 1.52 0.348 0 N-CA-C 110.514 -1.034 . . . . 0.0 110.514 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.76 85.7 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.124 0.488 . . . . 0.0 110.507 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.11 89.49 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.543 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.11 -40.61 89.66 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.528 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.01 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.526 -0.761 . . . . 0.0 110.537 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.33 91.08 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.491 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -30.01 58.26 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.526 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.27 -33.25 46.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.542 179.93 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.14 81.77 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.495 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -50.03 56.16 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.97 84.84 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.15 0.5 . . . . 0.0 110.513 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.23 78.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.556 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.21 91.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.499 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.11 -39.67 87.03 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.494 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.601 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.89 -41.58 82.52 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.511 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.16 62.72 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.498 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.75 44.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.52 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.67 -32.56 8.84 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.524 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.601 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.256 0 CA-C-N 115.609 -0.723 . . . . 0.0 . -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.368 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -50.0 81.33 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-O 121.099 0.476 . . . . 0.0 110.449 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.89 -30.06 48.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.513 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.97 70.07 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.539 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.657 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.524 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.02 0.18 Allowed 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.534 179.937 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.13 70.2 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.514 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.77 -42.99 86.98 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.496 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.11 26.83 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.522 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.58 83.55 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.519 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.12 -34.84 79.34 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.519 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.55 -41.16 90.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.463 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.468 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.63 -36.14 83.3 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.494 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.523 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.542 -1.023 . . . . 0.0 110.542 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.86 -42.27 95.0 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.096 0.474 . . . . 0.0 110.499 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.468 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.68 68.12 Favored Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.536 -1.026 . . . . 0.0 110.536 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.476 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.96 65.09 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.123 0.487 . . . . 0.0 110.479 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -46.03 83.93 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.497 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.52 88.93 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.522 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.19 -39.46 94.7 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.532 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.11 -41.37 89.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.504 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.66 97.96 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.88 23.24 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.42 -43.59 88.74 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.164 0.507 . . . . 0.0 110.522 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.37 98.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.521 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.53 79.92 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.465 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.81 87.62 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.56 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.179 0.514 . . . . 0.0 110.52 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.41 -40.08 89.69 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.494 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.59 89.6 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.509 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.03 98.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.545 -0.752 . . . . 0.0 110.532 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.31 91.27 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.54 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.01 58.52 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.551 -0.75 . . . . 0.0 110.466 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.23 47.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.475 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.17 81.95 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.527 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.84 -50.0 56.19 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.92 84.86 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.144 0.497 . . . . 0.0 110.472 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.28 78.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.444 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.23 91.25 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.487 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.13 -39.72 87.27 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.49 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.606 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.82 -41.58 82.84 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.517 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.17 62.72 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.473 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.72 44.79 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.53 8.82 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.503 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.618 -0.719 . . . . 0.0 . -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.361 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-O 121.129 0.49 . . . . 0.0 110.531 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.03 48.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.503 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.087 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.97 70.15 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.515 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.11 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.508 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.087 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.55 -70.02 0.18 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.523 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.16 70.23 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.506 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.02 86.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.477 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.47 -46.13 26.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.527 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.49 -46.6 83.55 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.51 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.88 79.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.494 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.51 -41.12 90.75 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.507 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.463 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.68 -36.09 83.16 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.485 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.456 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.44 1.68 Allowed Glycine 0 CA--C 1.52 0.352 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.3 95.16 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.177 0.513 . . . . 0.0 110.497 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.463 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.13 -48.6 68.6 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.98 65.08 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.12 0.486 . . . . 0.0 110.491 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.96 84.2 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.528 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.8 -39.49 89.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.5 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.22 -39.48 94.74 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.477 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.13 -41.32 89.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.503 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.64 97.93 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.537 -1.025 . . . . 0.0 110.537 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.87 23.25 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.528 -1.029 . . . . 0.0 110.528 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.62 88.6 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 121.162 0.506 . . . . 0.0 110.5 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.44 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.468 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.62 -37.5 79.79 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.536 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.84 87.81 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.467 -1.053 . . . . 0.0 110.467 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.42 -39.74 85.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.147 0.499 . . . . 0.0 110.518 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.16 89.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.534 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.05 -40.64 89.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.492 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.01 98.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.551 -0.75 . . . . 0.0 110.531 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.6 -45.27 91.12 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.482 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.03 58.57 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.456 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.23 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.489 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.19 81.88 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.488 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -49.98 56.36 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.96 84.75 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.14 0.495 . . . . 0.0 110.471 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.44 -47.21 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.536 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.28 91.09 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.526 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.04 -39.77 87.07 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.502 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.601 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.86 -41.52 82.73 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.558 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.16 62.72 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.505 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.71 44.83 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.477 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.51 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.639 -0.709 . . . . 0.0 110.526 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.601 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.248 0 CA-C-N 115.602 -0.726 . . . . 0.0 . 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.347 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.08 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.232 0 CA-C-O 121.148 0.499 . . . . 0.0 110.51 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.03 48.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.498 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -50.0 70.02 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.5 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.477 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.457 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.13 70.19 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.538 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.0 86.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.512 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.1 26.49 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.548 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.58 -46.52 83.89 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.495 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.88 79.43 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.494 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.16 90.86 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.504 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.461 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.65 -36.09 83.12 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.522 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.504 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.64 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.48 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.81 -68.43 1.68 Allowed Glycine 0 CA--C 1.519 0.336 0 N-CA-C 110.556 -1.018 . . . . 0.0 110.556 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.87 -42.28 94.98 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.175 0.512 . . . . 0.0 110.498 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.461 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.68 68.04 Favored Glycine 0 CA--C 1.519 0.311 0 N-CA-C 110.552 -1.019 . . . . 0.0 110.552 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.504 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -20.0 65.15 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.156 0.503 . . . . 0.0 110.503 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.94 84.16 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.491 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.76 -39.51 89.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.54 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.49 94.77 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.469 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.11 -41.35 89.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.512 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.66 97.96 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.51 -1.036 . . . . 0.0 110.51 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.94 23.1 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.36 -43.61 88.44 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.138 0.494 . . . . 0.0 110.515 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.39 98.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.482 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.72 -37.45 79.7 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.505 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.81 87.82 Favored Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.38 -39.79 85.67 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.116 0.484 . . . . 0.0 110.508 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.14 89.74 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.525 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.06 -40.61 89.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.521 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.01 98.65 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.506 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.55 -45.31 91.09 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.478 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.96 -30.01 58.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.528 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.23 46.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.526 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.26 -40.16 81.98 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.55 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.07 55.96 Favored Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.443 -1.063 . . . . 0.0 110.443 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.9 85.16 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.139 0.495 . . . . 0.0 110.509 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.51 -47.24 78.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.45 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.25 91.03 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.476 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.7 86.95 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.485 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.599 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.56 82.53 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.518 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.12 62.66 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.5 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.72 44.79 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.514 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.75 -32.53 8.82 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.5 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.599 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 115.627 -0.715 . . . . 0.0 . 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.395 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.95 81.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.139 0.495 . . . . 0.0 110.518 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.499 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.99 70.11 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.52 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.488 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.493 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.95 -30.17 70.24 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.477 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.97 86.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.513 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.14 26.53 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.529 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.53 83.83 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.451 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.87 79.41 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.499 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.48 -41.16 90.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.507 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.471 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.68 -36.1 83.19 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.525 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.499 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.39 1.2 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.521 179.94 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.79 -68.46 1.67 Allowed Glycine 0 CA--C 1.519 0.336 0 N-CA-C 110.541 -1.024 . . . . 0.0 110.541 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.28 95.11 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.19 0.519 . . . . 0.0 110.534 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.471 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.77 67.12 Favored Glycine 0 N--CA 1.461 0.345 0 N-CA-C 110.463 -1.055 . . . . 0.0 110.463 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.499 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.76 -19.98 65.17 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.186 0.517 . . . . 0.0 110.539 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.94 84.15 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.511 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.47 88.96 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.496 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.41 94.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.511 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.33 89.13 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.528 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.47 -39.62 97.9 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.529 -1.028 . . . . 0.0 110.529 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.87 23.34 Favored Glycine 0 CA--C 1.519 0.325 0 N-CA-C 110.547 -1.021 . . . . 0.0 110.547 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.63 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.163 0.506 . . . . 0.0 110.47 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.478 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.46 79.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.218 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.518 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.81 87.77 Favored Glycine 0 CA--C 1.52 0.402 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.57 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-O 121.179 0.514 . . . . 0.0 110.529 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.1 89.59 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.527 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.58 89.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.523 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.01 98.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.537 -0.756 . . . . 0.0 110.532 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.27 91.28 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.539 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.02 58.58 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.498 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.21 46.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.471 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.31 -40.15 81.78 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.464 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.9 -49.95 56.59 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.65 -45.89 84.85 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.133 0.492 . . . . 0.0 110.477 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.2 78.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.507 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.24 91.14 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.523 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.69 87.01 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.493 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.604 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.93 -41.56 82.38 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.515 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.6 -34.14 62.78 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.515 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.13 -22.7 44.76 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.484 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.8 -32.45 8.83 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.481 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.604 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.617 -0.72 . . . . 0.0 . -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.519 0.326 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.96 81.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.133 0.492 . . . . 0.0 110.483 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.03 48.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.509 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -50.01 69.98 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.539 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.5 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.57 -69.98 0.18 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.525 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.87 -30.24 70.35 Favored 'General case' 0 CA--C 1.519 -0.243 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.544 179.909 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.75 -42.91 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.499 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.12 27.26 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.516 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.58 83.65 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.487 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.9 79.51 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.541 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.17 90.96 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.474 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.476 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.62 -36.11 83.2 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.492 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.486 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.62 -64.39 1.2 Allowed 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.464 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.79 -68.41 1.69 Allowed Glycine 0 CA--C 1.519 0.329 0 N-CA-C 110.579 -1.009 . . . . 0.0 110.579 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.31 95.0 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.174 0.512 . . . . 0.0 110.499 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.476 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.06 -48.67 68.13 Favored Glycine 0 CA--C 1.519 0.338 0 N-CA-C 110.531 -1.027 . . . . 0.0 110.531 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.486 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.04 65.14 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.112 0.482 . . . . 0.0 110.478 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.8 -45.9 84.31 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.501 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.74 -39.56 89.13 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.498 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.22 -39.44 94.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.501 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.28 89.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.501 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.55 -39.59 97.79 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.467 -1.053 . . . . 0.0 110.467 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.86 23.13 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.505 -1.038 . . . . 0.0 110.505 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.63 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 121.164 0.507 . . . . 0.0 110.491 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.4 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.465 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.67 -37.51 79.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.461 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.99 -44.8 87.9 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.38 -39.81 85.65 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.122 0.487 . . . . 0.0 110.494 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.08 89.36 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.537 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.19 -40.55 89.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.476 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.97 98.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.521 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.59 -45.36 90.74 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.495 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.92 -29.97 57.48 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.538 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.37 -33.22 47.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.508 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.22 81.92 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -50.03 56.0 Favored Glycine 0 CA--C 1.52 0.394 0 N-CA-C 110.456 -1.058 . . . . 0.0 110.456 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.9 85.04 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.136 0.494 . . . . 0.0 110.536 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.49 -47.19 78.79 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.53 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.26 91.02 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.523 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.73 87.02 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.51 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.54 82.68 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.549 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.18 62.71 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.464 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.75 44.9 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.513 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.47 8.85 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.53 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.605 -0.725 . . . . 0.0 . -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.422 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.07 -49.96 81.44 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.132 0.491 . . . . 0.0 110.512 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.91 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.506 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.094 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.98 -49.98 70.11 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.53 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.657 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.06 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.541 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.094 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.66 -70.0 0.18 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.476 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.87 -30.2 70.31 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.55 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -42.96 86.74 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.224 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.503 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.13 26.82 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.543 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.53 -46.53 83.74 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.51 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.85 79.38 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.527 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.46 -41.21 91.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.492 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.473 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.62 -36.12 83.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.558 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.48 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.501 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.47 1.66 Allowed Glycine 0 CA--C 1.519 0.344 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.3 95.16 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.163 0.506 . . . . 0.0 110.53 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.473 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.77 67.16 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.464 -1.054 . . . . 0.0 110.464 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.48 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.78 -19.96 65.16 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.171 0.51 . . . . 0.0 110.532 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.78 -45.95 84.17 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.523 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.51 88.91 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.535 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.44 94.61 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.478 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.14 -41.32 89.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.493 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.49 -39.65 97.91 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.9 23.16 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.508 -1.037 . . . . 0.0 110.508 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.6 88.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.19 0.519 . . . . 0.0 110.526 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.527 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.63 -37.54 79.91 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.49 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.82 87.76 Favored Glycine 0 CA--C 1.519 0.343 0 N-CA-C 110.532 -1.027 . . . . 0.0 110.532 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.73 85.61 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 121.164 0.506 . . . . 0.0 110.561 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.17 89.88 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.535 -0.757 . . . . 0.0 110.47 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.05 -40.57 89.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.542 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.0 98.61 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.225 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.499 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.59 -45.28 91.13 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.504 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.06 57.94 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.503 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.19 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.474 -179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.17 81.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.498 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.79 -50.01 55.95 Favored Glycine 0 CA--C 1.52 0.369 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.95 84.8 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.176 0.513 . . . . 0.0 110.498 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.24 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.493 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.66 -44.24 91.05 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.467 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.11 -39.71 87.17 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.466 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.86 -41.55 82.69 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.545 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.17 62.73 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.474 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.75 44.92 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.516 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.51 8.84 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.533 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.253 0 CA-C-N 115.595 -0.729 . . . . 0.0 . 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.358 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.08 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.223 0 CA-C-O 121.139 0.495 . . . . 0.0 110.514 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.02 48.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.494 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.088 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -50.01 70.08 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.46 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.495 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.088 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.58 -69.95 0.18 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.525 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -67.01 -30.13 70.15 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.504 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -43.0 86.85 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.503 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.1 26.56 Favored 'General case' 0 CA--C 1.519 -0.216 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.565 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.55 -46.55 83.78 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.87 79.43 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.501 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.2 91.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.486 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.467 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.56 -36.17 83.34 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.535 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.487 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.505 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.49 1.65 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.27 95.17 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 121.162 0.506 . . . . 0.0 110.532 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.467 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.11 -48.66 68.08 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.491 -1.044 . . . . 0.0 110.491 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.97 65.08 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.185 0.516 . . . . 0.0 110.514 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.94 84.27 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.518 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.83 -39.47 89.15 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.486 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.25 -39.39 94.46 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.512 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.3 89.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.492 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.59 97.85 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.92 22.8 Favored Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.59 88.5 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.145 0.497 . . . . 0.0 110.517 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.65 -43.39 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.497 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.72 -37.44 79.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.514 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -56.01 -44.81 88.02 Favored Glycine 0 CA--C 1.52 0.391 0 N-CA-C 110.487 -1.045 . . . . 0.0 110.487 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.79 85.69 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.157 0.503 . . . . 0.0 110.536 179.934 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.08 89.48 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.531 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.12 -40.58 89.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.513 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.16 -43.05 98.64 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.483 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.47 -45.37 91.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.49 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.02 -29.96 58.49 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.489 -179.927 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.22 46.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.503 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.24 81.92 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.507 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.81 -50.02 55.96 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.507 -1.037 . . . . 0.0 110.507 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.5 -46.0 84.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.151 0.501 . . . . 0.0 110.508 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.18 78.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.532 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.24 91.06 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.499 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.72 87.11 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.487 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.59 82.62 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.478 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.13 62.7 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.491 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.11 -22.76 44.72 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.47 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.5 8.84 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.668 -0.696 . . . . 0.0 110.521 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.331 -0.236 0 CA-C-N 115.617 -0.719 . . . . 0.0 . 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.357 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.92 81.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.15 0.5 . . . . 0.0 110.519 179.962 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.04 48.3 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.495 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.096 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.99 70.03 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.52 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.509 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.096 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.58 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.489 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.16 70.22 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.529 179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.79 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.479 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.5 -46.13 26.97 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.504 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.59 83.53 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.479 179.992 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.08 -34.91 79.55 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.503 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.14 90.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.507 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.464 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.67 -36.1 83.18 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.538 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.498 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.32 1.21 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.514 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.48 1.66 Allowed Glycine 0 CA--C 1.52 0.371 0 N-CA-C 110.506 -1.038 . . . . 0.0 110.506 179.962 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.75 -42.36 95.22 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.166 0.508 . . . . 0.0 110.533 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.464 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -64.99 -48.71 68.05 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.964 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.498 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -20.0 65.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.139 0.495 . . . . 0.0 110.481 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.93 84.21 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.516 179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.79 -39.51 89.14 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.469 -179.994 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.25 -39.4 94.51 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.507 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.18 -41.31 89.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.494 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.43 -39.71 98.03 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.94 23.15 Favored Glycine 0 CA--C 1.52 0.399 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.57 88.54 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.161 0.505 . . . . 0.0 110.54 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.68 -43.39 98.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.494 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.6 -37.54 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.533 179.932 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.82 87.77 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.513 -1.035 . . . . 0.0 110.513 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.78 85.57 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.132 0.492 . . . . 0.0 110.501 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.3 -40.14 89.46 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.533 179.972 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.18 -40.53 89.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.515 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.03 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.556 -0.747 . . . . 0.0 110.536 179.948 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.33 91.06 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.484 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.01 57.75 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.543 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.41 -33.13 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.5 -179.965 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.34 -40.19 81.63 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.49 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.78 -50.06 55.73 Favored Glycine 0 CA--C 1.52 0.377 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.54 -45.99 84.78 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.151 0.501 . . . . 0.0 110.494 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.43 -47.23 78.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.492 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.26 90.99 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.464 -179.977 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.74 87.07 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.473 -179.971 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.596 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.85 -41.6 82.66 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.531 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.6 -34.15 62.78 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.481 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.14 -22.69 44.74 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.501 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.77 -32.5 8.82 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.521 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.596 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 115.618 -0.719 . . . . 0.0 . 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.373 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.94 81.52 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.147 0.499 . . . . 0.0 110.524 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.95 -30.01 48.19 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.493 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.95 70.23 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.52 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.646 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.535 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -69.96 0.18 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.517 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.98 -30.17 70.22 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.506 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -42.94 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.548 179.953 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.45 -46.2 26.46 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.511 179.933 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.45 -46.58 83.44 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.521 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.92 79.55 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.42 -41.19 90.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.532 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.464 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.62 -36.15 83.32 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.531 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.502 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.57 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.468 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.544 -1.022 . . . . 0.0 110.544 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.37 95.11 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.166 0.508 . . . . 0.0 110.48 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.464 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.07 -48.64 68.5 Favored Glycine 0 CA--C 1.52 0.366 0 N-CA-C 110.52 -1.032 . . . . 0.0 110.52 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.502 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.82 -20.04 65.13 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.145 0.498 . . . . 0.0 110.503 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.72 -46.01 84.08 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.515 179.971 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.71 -39.53 88.88 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.546 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.17 -39.48 94.78 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.524 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.08 -41.34 89.35 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.613 -0.722 . . . . 0.0 110.528 179.954 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.63 97.88 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.89 23.21 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.59 88.7 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 121.153 0.501 . . . . 0.0 110.508 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.4 98.5 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.501 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.53 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.493 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.83 87.61 Favored Glycine 0 CA--C 1.519 0.327 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.76 85.6 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.148 0.499 . . . . 0.0 110.517 179.975 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.13 89.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.547 -0.751 . . . . 0.0 110.512 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.15 -40.56 89.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.538 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.09 -43.05 98.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.515 179.942 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.35 91.02 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.492 -179.977 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.91 -30.06 57.48 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.509 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.492 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.15 81.91 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.533 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -50.06 55.97 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.462 -1.055 . . . . 0.0 110.462 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.51 -45.92 85.16 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.19 0.519 . . . . 0.0 110.561 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.26 78.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.507 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.6 -44.27 91.15 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.485 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.73 87.02 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.644 -0.707 . . . . 0.0 110.505 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.56 82.61 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.571 -0.741 . . . . 0.0 110.485 -179.996 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.14 -22.7 44.72 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.49 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.56 8.82 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.52 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 115.609 -0.723 . . . . 0.0 . 179.968 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.389 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.98 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.119 0.485 . . . . 0.0 110.482 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.88 -30.05 48.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.519 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.98 70.06 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.547 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.646 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.507 179.955 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.57 -70.05 0.18 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.519 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.9 -30.18 70.26 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.524 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.67 -43.04 86.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.482 179.952 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.51 -46.13 27.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.513 -179.946 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.58 83.54 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.499 179.96 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.87 79.44 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.498 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.51 -41.18 90.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.476 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.474 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.68 -36.1 83.17 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.58 -0.737 . . . . 0.0 110.494 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.499 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.31 1.22 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.54 179.954 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.89 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.349 0 N-CA-C 110.523 -1.031 . . . . 0.0 110.523 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.26 95.03 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.137 0.494 . . . . 0.0 110.515 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.474 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.07 -48.71 67.72 Favored Glycine 0 CA--C 1.519 0.331 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.499 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.14 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.138 0.494 . . . . 0.0 110.526 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -46.0 84.08 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.511 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.51 88.97 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.52 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.44 94.63 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.515 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.22 -41.28 88.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.486 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.59 97.82 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.505 -1.038 . . . . 0.0 110.505 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.93 22.83 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.465 -1.054 . . . . 0.0 110.465 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.59 88.5 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.139 0.495 . . . . 0.0 110.501 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.42 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.484 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.58 80.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.456 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.88 -44.88 87.39 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.478 -1.049 . . . . 0.0 110.478 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.34 -39.83 85.83 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 121.142 0.496 . . . . 0.0 110.497 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.28 -40.18 89.51 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.532 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.04 -40.66 89.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.533 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -42.97 98.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.529 -0.759 . . . . 0.0 110.506 -179.972 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.6 -45.29 91.01 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.549 -0.751 . . . . 0.0 110.483 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -30.0 58.29 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.518 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.492 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.15 81.75 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.495 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -49.99 56.26 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.59 -45.97 84.68 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.154 0.502 . . . . 0.0 110.468 -179.961 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.4 -47.24 78.43 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.508 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.68 -44.22 91.05 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.515 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.75 87.12 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.489 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.605 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.57 82.64 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.491 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.72 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.529 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.73 44.92 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.527 179.93 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.53 8.82 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.605 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 115.601 -0.727 . . . . 0.0 . -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.353 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.99 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-O 121.106 0.479 . . . . 0.0 110.472 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.04 48.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.95 70.14 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.553 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.652 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.508 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.503 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.18 70.26 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.555 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.71 -42.92 86.57 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.58 -46.07 27.85 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.525 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.55 -46.51 83.82 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.51 179.974 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.86 79.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.509 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.16 90.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.464 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.476 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.65 -36.1 83.18 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.49 -179.959 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.475 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.35 1.21 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.487 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.49 1.65 Allowed Glycine 0 CA--C 1.52 0.358 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.33 95.13 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-O 121.176 0.513 . . . . 0.0 110.519 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.476 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -64.99 -48.72 67.94 Favored Glycine 0 CA--C 1.519 0.322 0 N-CA-C 110.535 -1.026 . . . . 0.0 110.535 179.933 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.475 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -19.99 65.12 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.109 0.48 . . . . 0.0 110.484 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.73 -46.03 83.95 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.483 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.51 88.91 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.512 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.37 94.41 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.509 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.29 89.06 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.531 179.941 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.5 -39.58 97.83 Favored Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.558 -1.017 . . . . 0.0 110.558 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.97 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.987 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.43 -43.57 88.8 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.173 0.511 . . . . 0.0 110.519 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.61 -43.43 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.511 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.5 79.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.493 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.84 87.75 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.441 -1.063 . . . . 0.0 110.441 -179.952 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.42 -39.75 85.51 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.12 0.486 . . . . 0.0 110.517 -179.976 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.09 89.56 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.526 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.61 89.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.503 179.962 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.0 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.531 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.34 91.05 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.514 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.96 -30.03 58.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.495 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.27 -33.29 46.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.486 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.22 -40.25 82.12 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.492 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -49.96 56.27 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.62 -45.94 84.73 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.128 0.49 . . . . 0.0 110.473 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.25 78.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.477 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.57 -44.29 91.19 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.514 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.77 87.16 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.606 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.56 82.76 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.501 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.66 -34.14 62.66 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.51 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.73 44.91 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.531 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.55 8.82 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.505 179.996 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 115.614 -0.721 . . . . 0.0 . 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.356 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.9 81.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-O 121.165 0.507 . . . . 0.0 110.545 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.07 48.37 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.49 179.969 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.082 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.98 -49.98 70.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.479 -179.952 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.14 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.544 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.082 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.523 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.23 70.32 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.495 179.977 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.7 -42.96 86.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.508 -179.996 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.09 27.23 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.527 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.56 83.67 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.488 179.961 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.91 79.53 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.524 179.971 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.17 90.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.485 -179.991 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.473 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.65 -36.09 83.13 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.506 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.508 179.98 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.519 -1.033 . . . . 0.0 110.519 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.32 95.02 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.188 0.518 . . . . 0.0 110.47 -179.971 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.473 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.09 -48.64 68.38 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.9 -19.99 65.06 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.136 0.493 . . . . 0.0 110.443 -179.978 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.7 -46.02 84.13 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.532 179.961 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.7 -39.54 88.89 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.536 179.981 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.44 94.63 Favored 'General case' 0 CA--C 1.519 -0.224 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.548 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.07 -41.38 89.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.56 179.911 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.4 -39.68 98.03 Favored Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.537 -1.025 . . . . 0.0 110.537 179.956 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.49 -49.88 23.15 Favored Glycine 0 CA--C 1.521 0.408 0 N-CA-C 110.468 -1.053 . . . . 0.0 110.468 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.46 -43.57 88.93 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.121 0.486 . . . . 0.0 110.468 -179.942 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.67 -43.35 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.47 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.73 -37.5 79.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.468 -179.963 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.91 -44.82 87.54 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.486 -1.046 . . . . 0.0 110.486 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.43 -39.76 85.46 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.18 0.514 . . . . 0.0 110.517 -179.97 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.29 -40.17 89.5 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.558 -0.747 . . . . 0.0 110.533 179.946 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.07 -40.65 89.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.528 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.95 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.532 -0.758 . . . . 0.0 110.545 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.57 -45.35 90.87 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.477 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.93 -30.03 57.71 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.54 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.35 -33.21 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.494 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.3 -40.16 81.81 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.491 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -50.05 56.01 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.91 85.04 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.165 0.507 . . . . 0.0 110.511 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.45 -47.21 78.63 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.509 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.24 90.98 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.503 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.05 -39.73 86.99 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.516 179.963 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.605 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.63 82.69 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.493 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.14 62.75 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.495 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.12 -22.69 44.8 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.508 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.52 8.83 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.505 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.605 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.241 0 CA-C-N 115.611 -0.722 . . . . 0.0 . -179.992 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.519 0.324 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-O 121.124 0.488 . . . . 0.0 110.506 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.98 -29.97 48.02 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.468 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.02 -49.99 70.16 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.487 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.642 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.06 -47.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.518 179.965 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.508 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.21 70.28 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.506 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.66 -42.98 86.51 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 115.641 -0.708 . . . . 0.0 110.499 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.56 -46.07 27.56 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.488 -179.943 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.57 -46.48 83.9 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.517 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.87 79.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.531 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.11 90.68 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.219 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.525 179.97 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.463 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.74 -36.09 83.17 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.483 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.491 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.495 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.44 1.68 Allowed Glycine 0 CA--C 1.52 0.38 0 N-CA-C 110.529 -1.028 . . . . 0.0 110.529 179.983 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.8 -42.35 95.11 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.148 0.499 . . . . 0.0 110.512 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.463 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.65 68.55 Favored Glycine 0 CA--C 1.52 0.348 0 N-CA-C 110.534 -1.026 . . . . 0.0 110.534 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.99 65.09 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.15 0.5 . . . . 0.0 110.502 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.7 -46.05 84.01 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.529 179.953 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.55 88.9 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.528 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.18 -39.47 94.74 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.479 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.31 89.1 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.505 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.58 97.86 Favored Glycine 0 CA--C 1.52 0.357 0 N-CA-C 110.564 -1.014 . . . . 0.0 110.564 179.955 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.96 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.62 88.57 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.124 0.488 . . . . 0.0 110.466 -179.986 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.41 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.479 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.53 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.432 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.94 -44.82 87.67 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.482 -1.047 . . . . 0.0 110.482 -179.965 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.43 -39.77 85.47 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.167 0.508 . . . . 0.0 110.513 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.32 -40.14 89.52 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.533 179.947 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.15 -40.56 89.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.06 98.7 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.502 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.54 -45.31 91.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.496 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.02 57.78 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.553 179.96 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.24 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.492 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.17 81.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.487 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -49.97 56.42 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 -179.973 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.92 84.88 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.149 0.5 . . . . 0.0 110.521 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.51 -47.23 78.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.481 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.24 91.14 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.527 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.03 -39.74 86.94 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.52 179.95 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.586 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.58 82.47 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.479 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.17 62.76 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.489 -179.983 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.74 44.92 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.512 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.57 8.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.54 179.978 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.586 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 115.607 -0.724 . . . . 0.0 . 179.97 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.353 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.97 81.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-O 121.125 0.488 . . . . 0.0 110.482 179.995 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.02 48.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.03 -49.96 70.25 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.481 -179.968 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.08 -47.08 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.529 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.513 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.9 -30.19 70.28 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.529 179.929 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.97 86.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.467 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.14 26.79 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.516 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.54 -46.55 83.76 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.47 -179.971 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.09 -34.91 79.54 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.515 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.16 90.87 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.504 -179.975 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 13' ' ' THR . . . . . 0.467 ' O ' ' CA ' ' A' ' 17' ' ' GLY . . . -64.6 -36.18 83.4 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.484 -179.994 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.506 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.31 1.22 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.491 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.9 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.36 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.97 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.28 95.17 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.116 0.484 . . . . 0.0 110.518 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 17' ' ' GLY . . . . . 0.467 ' CA ' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.71 67.74 Favored Glycine 0 CA--C 1.519 0.326 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 179.966 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.506 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.14 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.114 0.483 . . . . 0.0 110.484 -179.993 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.8 -45.99 83.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.492 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.57 88.96 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.501 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.19 -39.45 94.69 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.498 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.3 89.07 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.63 -0.713 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.64 97.92 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.508 -1.037 . . . . 0.0 110.508 179.989 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.86 23.17 Favored Glycine 0 CA--C 1.52 0.404 0 N-CA-C 110.483 -1.047 . . . . 0.0 110.483 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.42 -43.62 88.77 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.139 0.495 . . . . 0.0 110.49 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.59 -43.39 98.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.53 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.48 79.79 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.499 179.996 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.98 -44.86 87.89 Favored Glycine 0 CA--C 1.52 0.39 0 N-CA-C 110.444 -1.063 . . . . 0.0 110.444 -179.969 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.76 85.71 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.161 0.505 . . . . 0.0 110.511 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.35 -40.12 89.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.506 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.12 -40.57 89.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.5 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.19 -43.01 98.59 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.506 -179.981 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.37 90.98 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.484 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.0 57.7 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.501 -179.988 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.512 -179.982 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.25 -40.22 82.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.5 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.83 -50.04 55.95 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.52 -45.95 85.0 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.194 0.521 . . . . 0.0 110.522 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.24 78.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.459 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.27 91.12 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.511 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.72 86.97 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.619 -0.718 . . . . 0.0 110.501 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.92 -41.51 82.49 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.529 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.66 -34.17 62.65 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.467 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.08 -22.71 44.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.525 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.7 -32.57 8.82 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.519 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 115.608 -0.724 . . . . 0.0 . 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.379 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.96 81.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-O 121.111 0.482 . . . . 0.0 110.495 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.493 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -50.01 70.0 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.483 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.552 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.498 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.89 -30.16 70.24 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.574 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.77 -42.98 86.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.471 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.11 26.89 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.5 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.5 -46.59 83.58 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.516 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.04 -34.96 79.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.512 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.43 -41.17 90.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.509 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.846 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.71 -36.09 83.15 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.498 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.472 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.86 -68.45 1.68 Allowed Glycine 0 CA--C 1.519 0.339 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.3 95.03 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.131 0.491 . . . . 0.0 110.484 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.846 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.08 -48.64 68.41 Favored Glycine 0 CA--C 1.519 0.343 0 N-CA-C 110.522 -1.031 . . . . 0.0 110.522 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.99 65.09 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.095 0.474 . . . . 0.0 110.484 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.73 -45.94 84.36 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.538 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.5 89.07 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.524 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.28 -39.41 94.52 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.48 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.19 -41.29 89.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.516 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.63 97.9 Favored Glycine 0 CA--C 1.52 0.378 0 N-CA-C 110.524 -1.03 . . . . 0.0 110.524 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.9 23.13 Favored Glycine 0 CA--C 1.52 0.355 0 N-CA-C 110.529 -1.029 . . . . 0.0 110.529 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.35 -43.66 88.43 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.16 0.505 . . . . 0.0 110.489 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.53 -43.43 98.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.52 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.51 79.87 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.479 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.9 -44.83 87.5 Favored Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.546 -1.021 . . . . 0.0 110.546 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.77 85.57 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 121.197 0.522 . . . . 0.0 110.522 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.35 -40.07 89.43 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.539 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.21 -40.5 89.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.536 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.15 -43.03 98.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.55 -0.75 . . . . 0.0 110.513 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.31 91.17 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.517 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -29.97 58.47 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.505 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.32 -33.21 46.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.532 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.33 -40.17 81.68 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.467 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -49.99 56.27 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.457 -1.057 . . . . 0.0 110.457 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.57 -45.96 84.81 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.155 0.502 . . . . 0.0 110.462 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.22 78.64 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.513 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.22 91.09 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.501 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.12 -39.7 87.17 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.513 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.595 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.55 82.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.523 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.1 62.65 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.49 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.09 -22.74 44.8 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.529 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.76 -32.49 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.595 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 115.618 -0.719 . . . . 0.0 . 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.441 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.96 81.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.112 0.482 . . . . 0.0 110.494 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.489 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -50.0 70.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.526 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.656 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.02 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.535 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.53 -70.05 0.18 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.504 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.88 -30.2 70.3 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.515 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -42.96 86.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.5 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.13 26.89 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.513 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.67 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.497 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.91 79.53 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.528 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.48 -41.17 90.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.493 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.848 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.63 -36.1 83.15 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.503 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.487 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.472 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.327 0 N-CA-C 110.524 -1.03 . . . . 0.0 110.524 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.35 95.15 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.188 0.518 . . . . 0.0 110.502 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.848 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.04 -48.69 68.01 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.81 -20.01 65.14 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.134 0.492 . . . . 0.0 110.473 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -45.92 84.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.545 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.51 89.1 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.494 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.42 94.56 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.494 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.13 -41.34 89.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.504 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.65 97.93 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.504 -1.039 . . . . 0.0 110.504 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.5 -49.88 23.08 Favored Glycine 0 CA--C 1.52 0.346 0 N-CA-C 110.521 -1.032 . . . . 0.0 110.521 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.62 88.53 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 121.169 0.509 . . . . 0.0 110.512 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.59 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.512 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.49 79.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.49 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.84 87.73 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.76 85.62 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.19 0.519 . . . . 0.0 110.539 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.34 -40.1 89.47 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.547 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.59 89.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.518 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.11 -43.05 98.71 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.551 -0.749 . . . . 0.0 110.526 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.49 -45.31 91.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.517 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.02 -30.0 58.59 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.475 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.24 46.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.485 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.29 -40.19 81.87 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.477 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.0 56.26 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.97 84.81 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.15 0.5 . . . . 0.0 110.503 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.41 -47.27 78.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.479 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.26 91.07 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.488 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.04 -39.76 87.05 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.5 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.594 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.52 82.65 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.522 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.69 -34.14 62.58 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.447 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.15 -22.67 44.73 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.472 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.54 8.82 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.529 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.594 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 115.598 -0.728 . . . . 0.0 . 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.365 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.97 81.42 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.12 0.486 . . . . 0.0 110.496 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.491 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.079 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.95 70.22 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.538 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.522 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.079 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.502 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.96 -30.14 70.19 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.53 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.68 -43.02 86.72 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.497 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.17 26.6 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.519 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.58 83.61 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.491 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.86 79.4 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.539 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.13 90.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.489 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.847 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.69 -36.1 83.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.52 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.479 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.337 0 N-CA-C 110.531 -1.028 . . . . 0.0 110.531 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.31 95.17 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.165 0.507 . . . . 0.0 110.539 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.847 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.71 67.77 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.81 -19.96 65.13 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 121.148 0.499 . . . . 0.0 110.532 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.81 -45.94 84.1 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.498 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.49 88.9 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.526 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.28 -39.47 94.67 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.452 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.1 -41.31 89.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.534 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.62 97.89 Favored Glycine 0 CA--C 1.52 0.369 0 N-CA-C 110.519 -1.032 . . . . 0.0 110.519 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.85 23.13 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.43 -43.58 88.8 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.161 0.505 . . . . 0.0 110.492 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.36 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.516 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.49 79.81 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.239 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.508 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.83 87.82 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.75 85.56 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.171 0.51 . . . . 0.0 110.494 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.43 -40.04 89.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.502 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.14 -40.56 89.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.19 -42.95 98.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.529 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.57 -45.3 91.07 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.52 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.04 -29.97 58.59 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.548 -0.751 . . . . 0.0 110.499 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.23 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.507 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.23 81.93 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.613 -0.722 . . . . 0.0 110.525 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.76 -50.06 55.64 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.57 -45.94 84.89 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.187 0.518 . . . . 0.0 110.532 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.29 78.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.524 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.23 91.25 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.498 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.74 87.17 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.59 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.6 82.73 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.531 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.59 -34.13 62.79 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.55 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.11 -22.72 44.77 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.506 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.51 8.84 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.503 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.59 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.239 0 CA-C-N 115.613 -0.722 . . . . 0.0 . -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.345 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.98 81.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-O 121.116 0.484 . . . . 0.0 110.438 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.03 48.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.48 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.096 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.94 -49.99 69.97 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.552 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.633 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.1 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.521 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.096 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -70.0 0.18 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.5 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.18 70.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.507 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.75 -42.94 86.76 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.509 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.54 -46.12 27.48 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.503 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.65 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.478 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.15 -34.85 79.37 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.481 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.2 90.96 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.511 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.838 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.09 83.15 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.519 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.491 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.57 -64.38 1.2 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.5 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.87 -42.23 95.01 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.137 0.494 . . . . 0.0 110.508 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.838 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.15 -48.62 68.32 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.499 -1.04 . . . . 0.0 110.499 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -19.99 65.12 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.133 0.492 . . . . 0.0 110.498 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -46.02 83.91 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.512 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.64 -39.58 88.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.526 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.46 94.69 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.462 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.19 -41.26 88.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.521 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.7 98.0 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.517 -1.033 . . . . 0.0 110.517 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.92 23.24 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.479 -1.048 . . . . 0.0 110.479 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.62 88.72 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.103 0.477 . . . . 0.0 110.489 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.58 -43.44 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.51 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.49 79.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.493 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.92 -44.82 87.57 Favored Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.543 -1.023 . . . . 0.0 110.543 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.81 85.69 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.116 0.484 . . . . 0.0 110.499 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.3 -40.15 89.48 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.535 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.14 -40.56 89.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.531 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.01 98.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.546 -0.752 . . . . 0.0 110.534 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.49 -45.36 91.12 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.529 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.01 -29.98 58.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.477 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.39 -33.15 46.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.484 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.33 -40.22 81.67 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.46 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -49.99 56.14 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.91 85.04 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.153 0.501 . . . . 0.0 110.547 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.26 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.491 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.23 91.09 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.533 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.01 -39.76 86.94 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.507 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.57 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.53 82.54 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.496 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.67 -34.15 62.62 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.473 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.74 44.87 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.49 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.56 8.82 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.637 -0.711 . . . . 0.0 110.516 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.57 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.283 0 CA-C-N 115.613 -0.721 . . . . 0.0 . 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.419 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.146 0.498 . . . . 0.0 110.495 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.05 48.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.494 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.086 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.96 70.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.496 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.517 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.086 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.6 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.494 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.97 -30.13 70.17 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.525 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.8 -42.91 86.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.473 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.08 27.18 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.516 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.57 -46.52 83.86 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.517 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.88 79.44 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.486 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.16 90.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.473 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.834 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.64 -36.13 83.26 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.53 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.535 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.34 95.14 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.178 0.513 . . . . 0.0 110.496 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.834 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.0 -48.7 68.1 Favored Glycine 0 CA--C 1.519 0.331 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.96 65.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.163 0.506 . . . . 0.0 110.515 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.75 -46.0 84.05 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.529 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.52 88.97 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.541 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.41 94.55 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.554 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.15 -41.33 89.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.502 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.62 97.86 Favored Glycine 0 CA--C 1.52 0.379 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.43 -49.93 23.25 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.521 -1.032 . . . . 0.0 110.521 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.65 88.62 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.099 0.476 . . . . 0.0 110.464 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.53 -43.48 98.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.653 -0.703 . . . . 0.0 110.495 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.49 79.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.478 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.99 -44.8 87.92 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.58 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 121.181 0.515 . . . . 0.0 110.526 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.14 89.71 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.517 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.08 -40.59 89.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.541 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.11 -43.04 98.7 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.494 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.32 91.11 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.498 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.01 58.49 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.489 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.24 47.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.469 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.19 81.95 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.518 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.8 -50.05 55.84 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.52 -45.97 84.93 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.199 0.523 . . . . 0.0 110.503 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.49 -47.18 78.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.495 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.24 91.0 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.477 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.74 87.08 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.478 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.602 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.93 -41.52 82.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.494 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.2 62.76 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.476 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.68 44.99 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.532 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.79 -32.55 8.79 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.454 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.602 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.331 -0.238 0 CA-C-N 115.633 -0.712 . . . . 0.0 . -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.408 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.97 81.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.106 0.479 . . . . 0.0 110.505 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.06 48.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.499 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.076 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.93 -50.02 69.88 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.547 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.5 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.076 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.97 0.18 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.516 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.98 -30.13 70.16 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.552 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.485 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.5 -46.13 27.02 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.493 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.52 83.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.478 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.86 79.4 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.506 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.18 90.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.499 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.837 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.67 -36.11 83.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.528 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.506 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.31 1.22 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.43 1.68 Allowed Glycine 0 CA--C 1.519 0.337 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.8 -42.32 95.11 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.205 0.526 . . . . 0.0 110.53 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.837 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.12 -48.6 68.7 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.506 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -20.0 65.08 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.17 0.51 . . . . 0.0 110.482 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.95 84.12 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.608 -0.723 . . . . 0.0 110.491 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.56 88.93 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.517 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.43 94.56 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.48 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.15 -41.3 89.12 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.513 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.66 97.93 Favored Glycine 0 CA--C 1.52 0.387 0 N-CA-C 110.466 -1.054 . . . . 0.0 110.466 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.5 -49.86 23.21 Favored Glycine 0 CA--C 1.52 0.403 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.4 -43.6 88.64 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.166 0.508 . . . . 0.0 110.515 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.43 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.499 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.61 -37.54 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.479 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.83 87.75 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.78 85.59 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.159 0.504 . . . . 0.0 110.5 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.34 -40.14 89.59 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.528 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.55 89.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.525 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.0 98.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.489 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.28 91.25 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.511 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.03 -29.98 58.56 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.485 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.24 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.478 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.31 -40.14 81.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.498 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -50.0 56.32 Favored Glycine 0 CA--C 1.52 0.378 0 N-CA-C 110.499 -1.04 . . . . 0.0 110.499 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.9 84.97 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.167 0.508 . . . . 0.0 110.503 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.22 78.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.2 91.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.502 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.78 87.22 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.486 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.592 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.5 82.69 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.501 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.7 -34.13 62.56 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.476 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.69 44.86 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.52 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.77 -32.56 8.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.457 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.592 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.252 0 CA-C-N 115.642 -0.708 . . . . 0.0 . 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.373 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.93 81.56 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-O 121.149 0.5 . . . . 0.0 110.49 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.99 -29.98 48.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.481 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.99 70.06 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.531 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.5 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.95 0.18 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.485 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.95 -30.18 70.24 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.499 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.8 -42.93 86.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.482 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.43 -46.16 26.28 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.535 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.53 -46.58 83.67 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.508 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.93 79.59 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.511 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.17 90.86 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.483 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.843 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.69 -36.1 83.18 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.499 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.484 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.524 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.86 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.35 94.98 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.155 0.502 . . . . 0.0 110.475 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.843 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.01 -48.69 68.12 Favored Glycine 0 CA--C 1.519 0.344 0 N-CA-C 110.516 -1.034 . . . . 0.0 110.516 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.484 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -20.01 65.12 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.116 0.484 . . . . 0.0 110.471 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.72 -45.97 84.26 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.533 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.74 -39.51 88.97 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.535 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.46 94.68 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.12 -41.33 89.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.526 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.58 97.82 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.9 22.91 Favored Glycine 0 CA--C 1.52 0.358 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.62 88.52 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.178 0.513 . . . . 0.0 110.532 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.64 -43.39 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.48 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.57 80.0 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.484 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.89 -44.83 87.44 Favored Glycine 0 CA--C 1.52 0.357 0 N-CA-C 110.51 -1.036 . . . . 0.0 110.51 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.44 -39.72 85.42 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.193 0.52 . . . . 0.0 110.519 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.39 -40.11 89.7 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.483 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.11 -40.56 89.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.51 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.15 -43.05 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.55 -0.75 . . . . 0.0 110.457 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.35 91.01 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.489 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.88 -30.08 57.2 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.518 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.16 46.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.472 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.2 81.72 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.505 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -49.99 56.3 Favored Glycine 0 CA--C 1.52 0.398 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.59 -45.91 84.97 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 121.16 0.505 . . . . 0.0 110.516 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.2 78.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.529 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.25 90.95 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.473 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.02 -39.78 87.02 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.496 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.592 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.85 -41.59 82.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.531 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.62 -34.16 62.74 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.475 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.69 44.94 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.493 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.78 -32.52 8.81 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.461 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.592 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 115.621 -0.718 . . . . 0.0 . -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.355 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.96 81.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-O 121.122 0.487 . . . . 0.0 110.504 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.501 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.069 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.04 -49.96 70.3 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.5 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.642 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.08 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.528 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.069 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.494 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.18 70.26 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.527 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.66 -43.05 86.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.487 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.15 26.87 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.484 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.64 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.483 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.09 -34.92 79.57 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.488 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.23 91.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.467 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.848 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.58 -36.18 83.39 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.487 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.471 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.501 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.516 -1.034 . . . . 0.0 110.516 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.31 95.07 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.148 0.499 . . . . 0.0 110.485 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.848 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.73 67.68 Favored Glycine 0 CA--C 1.52 0.352 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -20.01 65.16 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.15 0.5 . . . . 0.0 110.503 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.98 84.13 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.499 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.77 -39.48 88.94 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.501 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.44 94.63 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.475 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.26 88.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.496 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.49 -39.63 97.89 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.512 -1.035 . . . . 0.0 110.512 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.88 23.23 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.515 -1.034 . . . . 0.0 110.515 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.63 88.72 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.112 0.482 . . . . 0.0 110.441 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.477 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.63 -37.59 80.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.475 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.9 -44.81 87.49 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.41 -39.81 85.53 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.099 0.476 . . . . 0.0 110.487 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.32 -40.15 89.58 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.516 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.61 89.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.97 98.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.546 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.55 -45.32 91.07 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.478 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.02 58.51 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.49 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.3 -33.26 46.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.478 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.3 -40.16 81.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.475 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -49.99 56.26 Favored Glycine 0 CA--C 1.52 0.385 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.97 84.69 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.18 0.514 . . . . 0.0 110.492 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.25 78.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.544 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.24 91.2 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.536 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.08 -39.77 87.23 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.477 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.598 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.81 -41.63 82.81 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.512 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.59 -34.15 62.79 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.525 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.71 44.94 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.559 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.52 8.83 Favored 'General case' 0 CA--C 1.519 -0.215 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.525 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.598 -0.728 . . . . 0.0 . 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.371 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.99 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-O 121.099 0.476 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.89 -30.05 48.35 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.5 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.094 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.95 70.15 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.536 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.527 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.094 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -70.03 0.18 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.461 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.15 70.22 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.543 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.02 86.85 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.47 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.12 26.73 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.504 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.51 83.84 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.473 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.88 79.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.526 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.21 91.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.476 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.844 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.6 -36.19 83.43 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.512 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.56 -64.36 1.21 Allowed 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.49 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.44 1.68 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.507 -1.037 . . . . 0.0 110.507 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.35 95.0 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 121.144 0.497 . . . . 0.0 110.458 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.844 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -64.97 -48.72 68.01 Favored Glycine 0 N--CA 1.461 0.315 0 N-CA-C 110.532 -1.027 . . . . 0.0 110.532 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.84 -19.99 65.11 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.151 0.501 . . . . 0.0 110.506 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.71 -46.02 84.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.516 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.54 89.1 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.479 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.18 -39.46 94.71 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.487 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.14 -41.33 89.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.512 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.52 -39.57 97.8 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.48 -1.048 . . . . 0.0 110.48 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.9 22.92 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.62 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.145 0.498 . . . . 0.0 110.515 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.54 -43.48 98.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.491 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.65 -37.49 79.79 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.239 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.51 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.79 87.76 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.47 -39.74 85.3 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.125 0.488 . . . . 0.0 110.501 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.07 89.46 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.55 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.16 -40.58 89.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.48 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.03 98.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.529 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.27 91.26 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.51 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.05 -29.96 58.59 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.455 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.35 -33.23 47.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.521 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.23 -40.16 82.13 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.545 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.89 -49.99 56.42 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.457 -1.057 . . . . 0.0 110.457 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.96 84.86 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.227 0.536 . . . . 0.0 110.518 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.44 -47.23 78.58 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.499 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.66 -44.26 90.98 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.482 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.1 -39.7 87.08 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.648 -0.706 . . . . 0.0 110.485 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.564 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.91 -41.47 82.6 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.528 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.68 -34.14 62.61 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.448 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.71 44.81 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.474 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.75 -32.51 8.82 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.5 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.564 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.283 0 CA-C-N 115.602 -0.727 . . . . 0.0 . -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.374 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.97 81.41 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.131 0.491 . . . . 0.0 110.481 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.91 -30.05 48.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.486 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.075 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.94 -50.0 69.96 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.542 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.02 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.473 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.075 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.484 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.2 70.28 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.529 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.68 -43.01 86.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.547 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.45 -46.14 26.43 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.507 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.59 83.63 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.504 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.89 79.5 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.522 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.2 91.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.477 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.66 -36.12 83.23 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.511 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.502 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.36 1.2 Allowed 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.518 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.81 -42.33 95.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.186 0.517 . . . . 0.0 110.503 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.08 -48.69 67.91 Favored Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.502 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.15 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.14 0.495 . . . . 0.0 110.499 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.81 -45.96 84.05 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.476 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.52 89.01 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.502 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.43 94.57 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.458 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.16 -41.3 89.09 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.521 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.44 -39.66 97.97 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.517 -1.033 . . . . 0.0 110.517 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.9 22.88 Favored Glycine 0 CA--C 1.521 0.42 0 N-CA-C 110.442 -1.063 . . . . 0.0 110.442 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.64 88.55 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 121.143 0.496 . . . . 0.0 110.508 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.57 -43.44 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.493 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.48 79.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.456 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.89 87.65 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.474 -1.05 . . . . 0.0 110.474 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.35 -39.77 85.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.177 0.513 . . . . 0.0 110.534 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.42 -40.05 89.61 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.481 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.17 -40.54 89.41 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.547 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.22 -42.96 98.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.539 -0.755 . . . . 0.0 110.516 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.52 -45.36 90.97 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.508 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.95 -30.02 57.87 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.525 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.18 46.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.559 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.29 -40.23 81.86 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.474 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.84 -49.97 56.28 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.64 -45.88 84.93 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-O 121.154 0.502 . . . . 0.0 110.492 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.25 78.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.479 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.59 -44.26 91.21 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.492 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.1 -39.71 87.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.639 -0.709 . . . . 0.0 110.485 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.6 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.56 82.62 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.532 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.72 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.509 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.69 44.85 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.525 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.78 -32.49 8.82 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.519 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.6 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 . 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.41 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.96 81.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.106 0.479 . . . . 0.0 110.494 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.03 48.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.491 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.08 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.98 70.13 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.484 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.519 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.08 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.63 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.466 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.88 -30.24 70.35 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.501 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.71 -42.98 86.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.523 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.12 26.58 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.56 83.65 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.487 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.83 79.31 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.497 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.12 90.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.495 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.827 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.71 -36.07 83.09 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.504 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.496 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.37 1.2 Allowed 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.489 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.81 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.81 -42.37 95.05 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.153 0.502 . . . . 0.0 110.478 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.827 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.02 -48.69 68.14 Favored Glycine 0 CA--C 1.52 0.347 0 N-CA-C 110.53 -1.028 . . . . 0.0 110.53 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.496 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.88 -19.94 65.07 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.137 0.494 . . . . 0.0 110.502 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.78 -45.96 84.09 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.493 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.76 -39.52 89.08 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.497 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.47 94.73 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.512 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.1 -41.32 89.28 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.54 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.61 97.85 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.9 22.87 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.487 -1.045 . . . . 0.0 110.487 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.36 -43.6 88.44 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.163 0.506 . . . . 0.0 110.535 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.43 98.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.467 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.62 -37.57 79.97 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.485 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.87 -44.87 87.33 Favored Glycine 0 CA--C 1.519 0.329 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.79 85.72 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.18 0.514 . . . . 0.0 110.519 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.31 -40.18 89.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.483 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.53 89.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.54 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.02 98.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.504 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.35 91.06 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.506 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.97 -29.96 58.1 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.542 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.27 47.06 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.485 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.16 81.96 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.496 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.02 56.19 Favored Glycine 0 CA--C 1.52 0.391 0 N-CA-C 110.452 -1.059 . . . . 0.0 110.452 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.93 85.0 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 121.141 0.496 . . . . 0.0 110.517 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.27 78.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.456 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.19 91.3 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.541 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.12 -39.69 87.1 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.524 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.587 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.92 -41.56 82.44 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.476 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.13 62.68 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.481 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.73 44.79 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.499 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.53 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.51 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.587 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 115.619 -0.719 . . . . 0.0 . -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.397 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.95 81.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-O 121.168 0.509 . . . . 0.0 110.481 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.06 48.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.511 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.088 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.98 70.14 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.575 -0.738 . . . . 0.0 110.482 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.637 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.492 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.088 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.53 -69.98 0.18 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.58 -0.737 . . . . 0.0 110.541 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.96 -30.16 70.21 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.529 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.472 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.51 -46.15 27.16 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.501 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.45 -46.56 83.47 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.502 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.17 -34.86 79.39 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.463 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.17 90.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.482 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.833 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.66 -36.13 83.28 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.514 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.501 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.498 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.93 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.499 -1.041 . . . . 0.0 110.499 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.3 95.08 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.098 0.475 . . . . 0.0 110.46 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.833 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.71 67.83 Favored Glycine 0 N--CA 1.461 0.336 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.501 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.89 -19.92 65.06 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 121.13 0.49 . . . . 0.0 110.512 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -45.95 84.18 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.544 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.77 -39.52 89.1 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.482 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.39 94.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.458 -179.95 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.21 -41.28 88.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.534 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.58 97.82 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.85 23.05 Favored Glycine 0 CA--C 1.52 0.38 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.62 88.72 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.116 0.484 . . . . 0.0 110.482 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.66 -43.38 98.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.479 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.51 79.83 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.535 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.86 87.74 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.453 -1.059 . . . . 0.0 110.453 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.79 85.57 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.126 0.488 . . . . 0.0 110.466 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.11 89.57 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.474 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.57 89.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.495 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.16 -42.97 98.53 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.216 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.58 -45.32 90.94 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.481 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -29.98 58.18 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.509 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.39 -33.16 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.506 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.19 81.89 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.516 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.88 -49.96 56.45 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.63 -45.91 84.82 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.162 0.506 . . . . 0.0 110.488 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.43 -47.26 78.51 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.488 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.24 91.07 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.485 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.13 -39.64 86.97 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.646 -0.706 . . . . 0.0 110.506 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.599 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.94 -41.52 82.41 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.501 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.13 62.66 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.13 -22.71 44.72 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.477 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.71 -32.53 8.84 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.502 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.599 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.283 0 CA-C-N 115.607 -0.724 . . . . 0.0 . -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.375 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.93 81.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-O 121.128 0.49 . . . . 0.0 110.512 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.97 -30.01 48.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.497 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.97 70.08 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.55 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.651 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.532 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.98 0.18 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.521 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.19 70.26 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.555 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.67 -43.03 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.517 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.43 -46.17 26.25 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.505 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.54 -46.54 83.75 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.492 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.07 -34.87 79.44 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.545 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.19 91.03 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.558 -0.747 . . . . 0.0 110.479 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.845 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.13 83.26 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.497 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.485 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.33 1.21 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.49 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.515 -1.034 . . . . 0.0 110.515 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.26 95.04 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 121.117 0.484 . . . . 0.0 110.505 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.845 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.04 -48.76 67.2 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.485 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -19.98 65.15 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.148 0.499 . . . . 0.0 110.552 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -45.98 84.14 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.518 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.81 -39.44 88.96 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.507 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.43 94.6 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.483 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.26 88.92 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.519 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.55 -39.55 97.76 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.93 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.491 -1.043 . . . . 0.0 110.491 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.57 88.67 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.16 0.505 . . . . 0.0 110.539 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.67 -43.38 98.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.459 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.56 79.99 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.448 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.86 -44.9 87.3 Favored Glycine 0 CA--C 1.52 0.348 0 N-CA-C 110.514 -1.034 . . . . 0.0 110.514 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.76 85.7 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.124 0.488 . . . . 0.0 110.507 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.11 89.49 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.543 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.11 -40.61 89.66 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.528 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.01 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.526 -0.761 . . . . 0.0 110.537 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.33 91.08 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.491 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -30.01 58.26 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.526 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.27 -33.25 46.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.542 179.93 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.14 81.77 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.495 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -50.03 56.16 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.97 84.84 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.15 0.5 . . . . 0.0 110.513 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.23 78.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.556 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.21 91.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.499 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.11 -39.67 87.03 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.494 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.601 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.89 -41.58 82.52 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.511 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.16 62.72 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.498 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.75 44.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.52 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.67 -32.56 8.84 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.524 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.601 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.256 0 CA-C-N 115.609 -0.723 . . . . 0.0 . -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.368 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -50.0 81.33 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-O 121.099 0.476 . . . . 0.0 110.449 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.89 -30.06 48.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.513 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.97 70.07 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.539 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.657 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.524 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.02 0.18 Allowed 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.534 179.937 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.13 70.2 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.514 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.77 -42.99 86.98 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.496 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.11 26.83 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.522 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.58 83.55 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.519 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.12 -34.84 79.34 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.519 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.55 -41.16 90.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.463 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.842 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.63 -36.14 83.3 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.494 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.523 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.542 -1.023 . . . . 0.0 110.542 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.86 -42.27 95.0 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.096 0.474 . . . . 0.0 110.499 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.842 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.68 68.12 Favored Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.536 -1.026 . . . . 0.0 110.536 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.476 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.96 65.09 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.123 0.487 . . . . 0.0 110.479 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -46.03 83.93 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.497 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.52 88.93 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.522 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.19 -39.46 94.7 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.532 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.11 -41.37 89.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.504 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.66 97.96 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.88 23.24 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.42 -43.59 88.74 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.164 0.507 . . . . 0.0 110.522 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.37 98.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.521 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.53 79.92 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.465 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.81 87.62 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.56 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.179 0.514 . . . . 0.0 110.52 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.41 -40.08 89.69 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.494 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.59 89.6 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.509 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.03 98.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.545 -0.752 . . . . 0.0 110.532 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.31 91.27 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.54 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.01 58.52 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.551 -0.75 . . . . 0.0 110.466 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.23 47.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.475 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.17 81.95 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.527 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.84 -50.0 56.19 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.92 84.86 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.144 0.497 . . . . 0.0 110.472 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.28 78.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.444 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.23 91.25 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.487 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.13 -39.72 87.27 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.49 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.606 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.82 -41.58 82.84 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.517 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.17 62.72 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.473 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.72 44.79 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.53 8.82 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.503 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.618 -0.719 . . . . 0.0 . -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.361 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-O 121.129 0.49 . . . . 0.0 110.531 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.03 48.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.503 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.087 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.97 70.15 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.515 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.11 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.508 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.087 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.55 -70.02 0.18 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.523 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.16 70.23 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.506 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.02 86.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.477 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.47 -46.13 26.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.527 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.49 -46.6 83.55 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.51 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.88 79.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.494 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.51 -41.12 90.75 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.507 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.09 83.16 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.485 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.456 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.44 1.68 Allowed Glycine 0 CA--C 1.52 0.352 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.3 95.16 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.177 0.513 . . . . 0.0 110.497 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.13 -48.6 68.6 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.98 65.08 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.12 0.486 . . . . 0.0 110.491 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.96 84.2 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.528 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.8 -39.49 89.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.5 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.22 -39.48 94.74 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.477 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.13 -41.32 89.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.503 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.64 97.93 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.537 -1.025 . . . . 0.0 110.537 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.87 23.25 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.528 -1.029 . . . . 0.0 110.528 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.62 88.6 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 121.162 0.506 . . . . 0.0 110.5 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.44 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.468 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.62 -37.5 79.79 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.536 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.84 87.81 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.467 -1.053 . . . . 0.0 110.467 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.42 -39.74 85.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.147 0.499 . . . . 0.0 110.518 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.16 89.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.534 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.05 -40.64 89.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.492 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.01 98.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.551 -0.75 . . . . 0.0 110.531 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.6 -45.27 91.12 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.482 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.03 58.57 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.456 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.23 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.489 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.19 81.88 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.488 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -49.98 56.36 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.96 84.75 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.14 0.495 . . . . 0.0 110.471 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.44 -47.21 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.536 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.28 91.09 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.526 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.04 -39.77 87.07 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.502 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.601 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.86 -41.52 82.73 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.558 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.16 62.72 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.505 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.71 44.83 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.477 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.51 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.639 -0.709 . . . . 0.0 110.526 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.601 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.248 0 CA-C-N 115.602 -0.726 . . . . 0.0 . 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.347 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.08 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.232 0 CA-C-O 121.148 0.499 . . . . 0.0 110.51 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.03 48.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.498 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -50.0 70.02 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.5 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.477 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.457 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.13 70.19 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.538 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.0 86.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.512 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.1 26.49 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.548 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.58 -46.52 83.89 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.495 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.88 79.43 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.494 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.16 90.86 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.504 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.824 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.65 -36.09 83.12 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.522 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.504 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.64 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.48 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.81 -68.43 1.68 Allowed Glycine 0 CA--C 1.519 0.336 0 N-CA-C 110.556 -1.018 . . . . 0.0 110.556 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.87 -42.28 94.98 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.175 0.512 . . . . 0.0 110.498 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.824 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.68 68.04 Favored Glycine 0 CA--C 1.519 0.311 0 N-CA-C 110.552 -1.019 . . . . 0.0 110.552 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.504 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -20.0 65.15 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.156 0.503 . . . . 0.0 110.503 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.94 84.16 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.491 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.76 -39.51 89.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.54 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.49 94.77 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.469 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.11 -41.35 89.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.512 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.66 97.96 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.51 -1.036 . . . . 0.0 110.51 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.94 23.1 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.36 -43.61 88.44 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.138 0.494 . . . . 0.0 110.515 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.39 98.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.482 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.72 -37.45 79.7 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.505 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.81 87.82 Favored Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.38 -39.79 85.67 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.116 0.484 . . . . 0.0 110.508 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.14 89.74 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.525 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.06 -40.61 89.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.521 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.01 98.65 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.506 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.55 -45.31 91.09 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.478 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.96 -30.01 58.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.528 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.23 46.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.526 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.26 -40.16 81.98 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.55 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.07 55.96 Favored Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.443 -1.063 . . . . 0.0 110.443 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.9 85.16 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.139 0.495 . . . . 0.0 110.509 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.51 -47.24 78.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.45 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.25 91.03 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.476 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.7 86.95 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.485 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.585 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.56 82.53 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.518 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.12 62.66 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.5 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.72 44.79 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.514 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.75 -32.53 8.82 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.5 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.585 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 115.627 -0.715 . . . . 0.0 . 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.395 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.95 81.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.139 0.495 . . . . 0.0 110.518 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.499 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.99 70.11 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.52 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.488 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.493 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.95 -30.17 70.24 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.477 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.97 86.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.513 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.14 26.53 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.529 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.53 83.83 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.451 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.87 79.41 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.499 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.48 -41.16 90.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.507 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.828 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.1 83.19 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.525 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.499 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.39 1.2 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.521 179.94 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.79 -68.46 1.67 Allowed Glycine 0 CA--C 1.519 0.336 0 N-CA-C 110.541 -1.024 . . . . 0.0 110.541 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.28 95.11 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.19 0.519 . . . . 0.0 110.534 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.828 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.77 67.12 Favored Glycine 0 N--CA 1.461 0.345 0 N-CA-C 110.463 -1.055 . . . . 0.0 110.463 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.499 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.76 -19.98 65.17 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.186 0.517 . . . . 0.0 110.539 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.94 84.15 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.511 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.47 88.96 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.496 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.41 94.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.511 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.33 89.13 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.528 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.47 -39.62 97.9 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.529 -1.028 . . . . 0.0 110.529 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.87 23.34 Favored Glycine 0 CA--C 1.519 0.325 0 N-CA-C 110.547 -1.021 . . . . 0.0 110.547 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.63 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.163 0.506 . . . . 0.0 110.47 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.478 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.46 79.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.218 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.518 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.81 87.77 Favored Glycine 0 CA--C 1.52 0.402 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.57 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-O 121.179 0.514 . . . . 0.0 110.529 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.1 89.59 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.527 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.58 89.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.523 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.01 98.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.537 -0.756 . . . . 0.0 110.532 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.27 91.28 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.539 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.02 58.58 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.498 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.21 46.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.471 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.31 -40.15 81.78 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.464 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.9 -49.95 56.59 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.65 -45.89 84.85 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.133 0.492 . . . . 0.0 110.477 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.2 78.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.507 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.24 91.14 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.523 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.69 87.01 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.493 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.604 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.93 -41.56 82.38 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.515 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.6 -34.14 62.78 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.515 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.13 -22.7 44.76 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.484 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.8 -32.45 8.83 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.481 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.604 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.617 -0.72 . . . . 0.0 . -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.519 0.326 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.96 81.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.133 0.492 . . . . 0.0 110.483 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.03 48.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.509 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -50.01 69.98 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.539 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.5 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.57 -69.98 0.18 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.525 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.87 -30.24 70.35 Favored 'General case' 0 CA--C 1.519 -0.243 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.544 179.909 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.75 -42.91 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.499 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.12 27.26 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.516 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.58 83.65 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.487 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.9 79.51 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.541 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.17 90.96 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.474 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.84 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.11 83.2 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.492 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.486 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.62 -64.39 1.2 Allowed 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.464 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.79 -68.41 1.69 Allowed Glycine 0 CA--C 1.519 0.329 0 N-CA-C 110.579 -1.009 . . . . 0.0 110.579 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.31 95.0 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.174 0.512 . . . . 0.0 110.499 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.84 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.06 -48.67 68.13 Favored Glycine 0 CA--C 1.519 0.338 0 N-CA-C 110.531 -1.027 . . . . 0.0 110.531 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.486 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.04 65.14 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.112 0.482 . . . . 0.0 110.478 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.8 -45.9 84.31 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.501 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.74 -39.56 89.13 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.498 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.22 -39.44 94.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.501 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.28 89.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.501 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.55 -39.59 97.79 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.467 -1.053 . . . . 0.0 110.467 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.86 23.13 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.505 -1.038 . . . . 0.0 110.505 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.63 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 121.164 0.507 . . . . 0.0 110.491 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.4 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.465 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.67 -37.51 79.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.461 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.99 -44.8 87.9 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.38 -39.81 85.65 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.122 0.487 . . . . 0.0 110.494 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.08 89.36 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.537 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.19 -40.55 89.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.476 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.97 98.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.521 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.59 -45.36 90.74 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.495 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.92 -29.97 57.48 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.538 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.37 -33.22 47.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.508 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.22 81.92 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -50.03 56.0 Favored Glycine 0 CA--C 1.52 0.394 0 N-CA-C 110.456 -1.058 . . . . 0.0 110.456 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.9 85.04 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.136 0.494 . . . . 0.0 110.536 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.49 -47.19 78.79 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.53 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.26 91.02 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.523 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.73 87.02 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.51 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.54 82.68 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.549 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.18 62.71 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.464 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.75 44.9 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.513 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.47 8.85 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.53 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.605 -0.725 . . . . 0.0 . -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.422 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.07 -49.96 81.44 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.132 0.491 . . . . 0.0 110.512 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.91 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.506 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.094 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.98 -49.98 70.11 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.53 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.657 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.06 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.541 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.094 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.66 -70.0 0.18 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.476 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.87 -30.2 70.31 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.55 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -42.96 86.74 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.224 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.503 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.13 26.82 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.543 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.53 -46.53 83.74 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.51 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.85 79.38 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.527 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.46 -41.21 91.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.492 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.12 83.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.558 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.48 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.501 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.47 1.66 Allowed Glycine 0 CA--C 1.519 0.344 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.3 95.16 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.163 0.506 . . . . 0.0 110.53 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.77 67.16 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.464 -1.054 . . . . 0.0 110.464 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.48 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.78 -19.96 65.16 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.171 0.51 . . . . 0.0 110.532 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.78 -45.95 84.17 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.523 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.51 88.91 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.535 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.44 94.61 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.478 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.14 -41.32 89.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.493 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.49 -39.65 97.91 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.9 23.16 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.508 -1.037 . . . . 0.0 110.508 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.6 88.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.19 0.519 . . . . 0.0 110.526 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.527 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.63 -37.54 79.91 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.49 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.82 87.76 Favored Glycine 0 CA--C 1.519 0.343 0 N-CA-C 110.532 -1.027 . . . . 0.0 110.532 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.73 85.61 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 121.164 0.506 . . . . 0.0 110.561 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.17 89.88 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.535 -0.757 . . . . 0.0 110.47 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.05 -40.57 89.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.542 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.0 98.61 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.225 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.499 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.59 -45.28 91.13 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.504 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.06 57.94 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.503 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.19 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.474 -179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.17 81.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.498 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.79 -50.01 55.95 Favored Glycine 0 CA--C 1.52 0.369 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.95 84.8 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.176 0.513 . . . . 0.0 110.498 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.24 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.493 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.66 -44.24 91.05 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.467 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.11 -39.71 87.17 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.466 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.86 -41.55 82.69 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.545 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.17 62.73 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.474 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.75 44.92 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.516 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.51 8.84 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.533 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.253 0 CA-C-N 115.595 -0.729 . . . . 0.0 . 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.358 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.08 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.223 0 CA-C-O 121.139 0.495 . . . . 0.0 110.514 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.02 48.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.494 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.088 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -50.01 70.08 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.46 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.495 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.088 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.58 -69.95 0.18 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.525 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -67.01 -30.13 70.15 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.504 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -43.0 86.85 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.503 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.1 26.56 Favored 'General case' 0 CA--C 1.519 -0.216 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.565 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.55 -46.55 83.78 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.87 79.43 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.501 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.2 91.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.486 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.831 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.56 -36.17 83.34 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.535 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.487 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.505 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.49 1.65 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.27 95.17 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 121.162 0.506 . . . . 0.0 110.532 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.831 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.11 -48.66 68.08 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.491 -1.044 . . . . 0.0 110.491 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.97 65.08 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.185 0.516 . . . . 0.0 110.514 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.94 84.27 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.518 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.83 -39.47 89.15 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.486 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.25 -39.39 94.46 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.512 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.3 89.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.492 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.59 97.85 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.92 22.8 Favored Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.59 88.5 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.145 0.497 . . . . 0.0 110.517 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.65 -43.39 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.497 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.72 -37.44 79.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.514 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -56.01 -44.81 88.02 Favored Glycine 0 CA--C 1.52 0.391 0 N-CA-C 110.487 -1.045 . . . . 0.0 110.487 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.79 85.69 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.157 0.503 . . . . 0.0 110.536 179.934 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.08 89.48 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.531 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.12 -40.58 89.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.513 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.16 -43.05 98.64 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.483 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.47 -45.37 91.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.49 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.02 -29.96 58.49 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.489 -179.927 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.22 46.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.503 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.24 81.92 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.507 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.81 -50.02 55.96 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.507 -1.037 . . . . 0.0 110.507 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.5 -46.0 84.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.151 0.501 . . . . 0.0 110.508 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.18 78.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.532 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.24 91.06 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.499 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.72 87.11 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.487 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.59 82.62 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.478 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.13 62.7 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.491 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.11 -22.76 44.72 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.47 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.5 8.84 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.668 -0.696 . . . . 0.0 110.521 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.331 -0.236 0 CA-C-N 115.617 -0.719 . . . . 0.0 . 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.357 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.92 81.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.15 0.5 . . . . 0.0 110.519 179.962 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.04 48.3 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.495 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.096 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.99 70.03 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.52 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.509 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.096 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.58 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.489 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.16 70.22 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.529 179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.79 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.479 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.5 -46.13 26.97 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.504 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.59 83.53 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.479 179.992 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.08 -34.91 79.55 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.503 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.14 90.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.507 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.823 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.67 -36.1 83.18 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.538 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.498 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.32 1.21 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.514 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.48 1.66 Allowed Glycine 0 CA--C 1.52 0.371 0 N-CA-C 110.506 -1.038 . . . . 0.0 110.506 179.962 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.75 -42.36 95.22 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.166 0.508 . . . . 0.0 110.533 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.823 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -64.99 -48.71 68.05 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.964 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.498 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -20.0 65.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.139 0.495 . . . . 0.0 110.481 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.93 84.21 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.516 179.983 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.79 -39.51 89.14 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.469 -179.994 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.25 -39.4 94.51 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.507 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.18 -41.31 89.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.494 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.43 -39.71 98.03 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.94 23.15 Favored Glycine 0 CA--C 1.52 0.399 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.57 88.54 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.161 0.505 . . . . 0.0 110.54 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.68 -43.39 98.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.494 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.6 -37.54 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.533 179.932 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.82 87.77 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.513 -1.035 . . . . 0.0 110.513 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.78 85.57 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.132 0.492 . . . . 0.0 110.501 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.3 -40.14 89.46 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.533 179.972 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.18 -40.53 89.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.515 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.03 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.556 -0.747 . . . . 0.0 110.536 179.948 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.33 91.06 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.484 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.01 57.75 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.543 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.41 -33.13 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.5 -179.965 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.34 -40.19 81.63 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.49 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.78 -50.06 55.73 Favored Glycine 0 CA--C 1.52 0.377 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.54 -45.99 84.78 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.151 0.501 . . . . 0.0 110.494 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.43 -47.23 78.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.492 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.26 90.99 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.464 -179.977 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.74 87.07 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.473 -179.971 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.584 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.85 -41.6 82.66 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.531 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.6 -34.15 62.78 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.481 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.14 -22.69 44.74 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.501 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.77 -32.5 8.82 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.521 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.584 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 115.618 -0.719 . . . . 0.0 . 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.373 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.94 81.52 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.147 0.499 . . . . 0.0 110.524 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.95 -30.01 48.19 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.493 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.95 70.23 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.52 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.646 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.535 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -69.96 0.18 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.517 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.98 -30.17 70.22 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.506 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -42.94 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.548 179.953 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.45 -46.2 26.46 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.511 179.933 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.45 -46.58 83.44 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.521 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.92 79.55 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.42 -41.19 90.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.532 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.83 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.15 83.32 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.531 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.502 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.57 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.468 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.544 -1.022 . . . . 0.0 110.544 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.37 95.11 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.166 0.508 . . . . 0.0 110.48 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.83 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.07 -48.64 68.5 Favored Glycine 0 CA--C 1.52 0.366 0 N-CA-C 110.52 -1.032 . . . . 0.0 110.52 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.502 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.82 -20.04 65.13 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.145 0.498 . . . . 0.0 110.503 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.72 -46.01 84.08 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.515 179.971 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.71 -39.53 88.88 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.546 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.17 -39.48 94.78 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.524 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.08 -41.34 89.35 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.613 -0.722 . . . . 0.0 110.528 179.954 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.63 97.88 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.89 23.21 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.59 88.7 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 121.153 0.501 . . . . 0.0 110.508 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.4 98.5 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.501 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.53 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.493 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.83 87.61 Favored Glycine 0 CA--C 1.519 0.327 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.76 85.6 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.148 0.499 . . . . 0.0 110.517 179.975 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.13 89.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.547 -0.751 . . . . 0.0 110.512 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.15 -40.56 89.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.538 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.09 -43.05 98.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.515 179.942 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.35 91.02 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.492 -179.977 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.91 -30.06 57.48 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.509 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.492 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.15 81.91 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.533 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -50.06 55.97 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.462 -1.055 . . . . 0.0 110.462 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.51 -45.92 85.16 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.19 0.519 . . . . 0.0 110.561 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.26 78.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.507 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.6 -44.27 91.15 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.485 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.73 87.02 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.644 -0.707 . . . . 0.0 110.505 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.56 82.61 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.571 -0.741 . . . . 0.0 110.485 -179.996 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.14 -22.7 44.72 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.49 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.56 8.82 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.52 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 115.609 -0.723 . . . . 0.0 . 179.968 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.389 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.98 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.119 0.485 . . . . 0.0 110.482 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.88 -30.05 48.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.519 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.98 70.06 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.547 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.646 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.507 179.955 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.57 -70.05 0.18 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.519 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.9 -30.18 70.26 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.524 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.67 -43.04 86.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.482 179.952 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.51 -46.13 27.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.513 -179.946 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.58 83.54 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.499 179.96 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.87 79.44 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.498 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.51 -41.18 90.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.476 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.84 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.1 83.17 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.58 -0.737 . . . . 0.0 110.494 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.499 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.31 1.22 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.54 179.954 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.89 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.349 0 N-CA-C 110.523 -1.031 . . . . 0.0 110.523 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.26 95.03 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.137 0.494 . . . . 0.0 110.515 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.84 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.07 -48.71 67.72 Favored Glycine 0 CA--C 1.519 0.331 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.499 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.14 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.138 0.494 . . . . 0.0 110.526 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -46.0 84.08 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.511 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.51 88.97 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.52 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.44 94.63 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.515 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.22 -41.28 88.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.486 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.59 97.82 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.505 -1.038 . . . . 0.0 110.505 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.93 22.83 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.465 -1.054 . . . . 0.0 110.465 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.59 88.5 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.139 0.495 . . . . 0.0 110.501 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.42 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.484 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.58 80.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.456 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.88 -44.88 87.39 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.478 -1.049 . . . . 0.0 110.478 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.34 -39.83 85.83 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 121.142 0.496 . . . . 0.0 110.497 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.28 -40.18 89.51 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.532 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.04 -40.66 89.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.533 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -42.97 98.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.529 -0.759 . . . . 0.0 110.506 -179.972 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.6 -45.29 91.01 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.549 -0.751 . . . . 0.0 110.483 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -30.0 58.29 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.518 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.492 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.15 81.75 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.495 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -49.99 56.26 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.59 -45.97 84.68 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.154 0.502 . . . . 0.0 110.468 -179.961 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.4 -47.24 78.43 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.508 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.68 -44.22 91.05 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.515 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.75 87.12 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.489 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.605 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.57 82.64 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.491 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.72 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.529 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.73 44.92 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.527 179.93 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.53 8.82 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.605 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 115.601 -0.727 . . . . 0.0 . -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.353 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.99 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-O 121.106 0.479 . . . . 0.0 110.472 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.04 48.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.95 70.14 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.553 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.652 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.508 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.503 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.18 70.26 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.555 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.71 -42.92 86.57 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.58 -46.07 27.85 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.525 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.55 -46.51 83.82 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.51 179.974 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.86 79.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.509 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.16 90.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.464 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.836 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.65 -36.1 83.18 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.49 -179.959 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.475 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.35 1.21 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.487 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.49 1.65 Allowed Glycine 0 CA--C 1.52 0.358 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.33 95.13 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-O 121.176 0.513 . . . . 0.0 110.519 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.836 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -64.99 -48.72 67.94 Favored Glycine 0 CA--C 1.519 0.322 0 N-CA-C 110.535 -1.026 . . . . 0.0 110.535 179.933 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.475 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -19.99 65.12 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.109 0.48 . . . . 0.0 110.484 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.73 -46.03 83.95 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.483 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.51 88.91 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.512 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.37 94.41 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.509 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.29 89.06 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.531 179.941 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.5 -39.58 97.83 Favored Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.558 -1.017 . . . . 0.0 110.558 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.97 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.987 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.43 -43.57 88.8 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.173 0.511 . . . . 0.0 110.519 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.61 -43.43 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.511 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.5 79.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.493 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.84 87.75 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.441 -1.063 . . . . 0.0 110.441 -179.952 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.42 -39.75 85.51 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.12 0.486 . . . . 0.0 110.517 -179.976 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.09 89.56 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.526 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.61 89.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.503 179.962 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.0 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.531 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.34 91.05 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.514 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.96 -30.03 58.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.495 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.27 -33.29 46.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.486 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.22 -40.25 82.12 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.492 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -49.96 56.27 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.62 -45.94 84.73 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.128 0.49 . . . . 0.0 110.473 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.25 78.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.477 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.57 -44.29 91.19 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.514 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.77 87.16 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.606 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.56 82.76 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.501 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.66 -34.14 62.66 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.51 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.73 44.91 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.531 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.55 8.82 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.505 179.996 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 115.614 -0.721 . . . . 0.0 . 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.356 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.9 81.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-O 121.165 0.507 . . . . 0.0 110.545 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.07 48.37 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.49 179.969 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.082 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.98 -49.98 70.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.479 -179.952 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.14 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.544 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.082 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.523 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.23 70.32 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.495 179.977 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.7 -42.96 86.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.508 -179.996 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.09 27.23 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.527 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.56 83.67 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.488 179.961 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.91 79.53 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.524 179.971 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.17 90.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.485 -179.991 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.65 -36.09 83.13 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.506 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.508 179.98 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.519 -1.033 . . . . 0.0 110.519 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.32 95.02 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.188 0.518 . . . . 0.0 110.47 -179.971 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.09 -48.64 68.38 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.9 -19.99 65.06 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.136 0.493 . . . . 0.0 110.443 -179.978 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.7 -46.02 84.13 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.532 179.961 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.7 -39.54 88.89 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.536 179.981 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.44 94.63 Favored 'General case' 0 CA--C 1.519 -0.224 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.548 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.07 -41.38 89.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.56 179.911 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.4 -39.68 98.03 Favored Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.537 -1.025 . . . . 0.0 110.537 179.956 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.49 -49.88 23.15 Favored Glycine 0 CA--C 1.521 0.408 0 N-CA-C 110.468 -1.053 . . . . 0.0 110.468 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.46 -43.57 88.93 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.121 0.486 . . . . 0.0 110.468 -179.942 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.67 -43.35 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.47 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.73 -37.5 79.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.468 -179.963 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.91 -44.82 87.54 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.486 -1.046 . . . . 0.0 110.486 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.43 -39.76 85.46 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.18 0.514 . . . . 0.0 110.517 -179.97 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.29 -40.17 89.5 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.558 -0.747 . . . . 0.0 110.533 179.946 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.07 -40.65 89.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.528 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.95 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.532 -0.758 . . . . 0.0 110.545 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.57 -45.35 90.87 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.477 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.93 -30.03 57.71 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.54 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.35 -33.21 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.494 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.3 -40.16 81.81 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.491 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -50.05 56.01 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.91 85.04 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.165 0.507 . . . . 0.0 110.511 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.45 -47.21 78.63 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.509 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.24 90.98 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.503 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.05 -39.73 86.99 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.516 179.963 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.605 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.63 82.69 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.493 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.14 62.75 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.495 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.12 -22.69 44.8 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.508 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.52 8.83 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.505 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.605 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.241 0 CA-C-N 115.611 -0.722 . . . . 0.0 . -179.992 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.519 0.324 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-O 121.124 0.488 . . . . 0.0 110.506 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.98 -29.97 48.02 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.468 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.02 -49.99 70.16 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.487 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.642 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.06 -47.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.518 179.965 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.508 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.21 70.28 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.506 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.66 -42.98 86.51 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 115.641 -0.708 . . . . 0.0 110.499 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.56 -46.07 27.56 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.488 -179.943 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.57 -46.48 83.9 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.517 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.87 79.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.531 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.11 90.68 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.219 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.525 179.97 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.824 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.74 -36.09 83.17 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.483 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.491 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.495 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.44 1.68 Allowed Glycine 0 CA--C 1.52 0.38 0 N-CA-C 110.529 -1.028 . . . . 0.0 110.529 179.983 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.8 -42.35 95.11 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.148 0.499 . . . . 0.0 110.512 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.824 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.65 68.55 Favored Glycine 0 CA--C 1.52 0.348 0 N-CA-C 110.534 -1.026 . . . . 0.0 110.534 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.99 65.09 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.15 0.5 . . . . 0.0 110.502 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.7 -46.05 84.01 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.529 179.953 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.55 88.9 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.528 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.18 -39.47 94.74 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.479 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.31 89.1 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.505 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.58 97.86 Favored Glycine 0 CA--C 1.52 0.357 0 N-CA-C 110.564 -1.014 . . . . 0.0 110.564 179.955 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.96 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.62 88.57 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.124 0.488 . . . . 0.0 110.466 -179.986 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.41 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.479 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.53 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.432 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.94 -44.82 87.67 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.482 -1.047 . . . . 0.0 110.482 -179.965 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.43 -39.77 85.47 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.167 0.508 . . . . 0.0 110.513 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.32 -40.14 89.52 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.533 179.947 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.15 -40.56 89.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.06 98.7 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.502 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.54 -45.31 91.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.496 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.02 57.78 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.553 179.96 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.24 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.492 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.17 81.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.487 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -49.97 56.42 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 -179.973 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.92 84.88 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.149 0.5 . . . . 0.0 110.521 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.51 -47.23 78.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.481 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.24 91.14 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.527 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.03 -39.74 86.94 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.52 179.95 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.586 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.58 82.47 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.479 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.17 62.76 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.489 -179.983 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.74 44.92 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.512 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.57 8.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.54 179.978 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.586 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 115.607 -0.724 . . . . 0.0 . 179.97 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.353 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear build core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.97 81.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-O 121.125 0.488 . . . . 0.0 110.482 179.995 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.02 48.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.03 -49.96 70.25 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.481 -179.968 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.08 -47.08 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.529 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.513 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.9 -30.19 70.28 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.529 179.929 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.97 86.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.467 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.14 26.79 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.516 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.54 -46.55 83.76 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.47 -179.971 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.09 -34.91 79.54 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.515 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.16 90.87 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.504 -179.975 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 13' ' ' THR . . . . . 0.831 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.6 -36.18 83.4 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.484 -179.994 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.506 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.31 1.22 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.491 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.9 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.36 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.97 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.28 95.17 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.116 0.484 . . . . 0.0 110.518 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 17' ' ' GLY . . . . . 0.831 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.71 67.74 Favored Glycine 0 CA--C 1.519 0.326 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 179.966 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.506 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.14 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.114 0.483 . . . . 0.0 110.484 -179.993 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.8 -45.99 83.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.492 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.57 88.96 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.501 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.19 -39.45 94.69 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.498 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.3 89.07 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.63 -0.713 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.64 97.92 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.508 -1.037 . . . . 0.0 110.508 179.989 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.86 23.17 Favored Glycine 0 CA--C 1.52 0.404 0 N-CA-C 110.483 -1.047 . . . . 0.0 110.483 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.42 -43.62 88.77 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.139 0.495 . . . . 0.0 110.49 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.59 -43.39 98.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.53 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.48 79.79 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.499 179.996 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.98 -44.86 87.89 Favored Glycine 0 CA--C 1.52 0.39 0 N-CA-C 110.444 -1.063 . . . . 0.0 110.444 -179.969 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.76 85.71 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.161 0.505 . . . . 0.0 110.511 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.35 -40.12 89.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.506 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.12 -40.57 89.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.5 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.19 -43.01 98.59 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.506 -179.981 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.37 90.98 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.484 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.0 57.7 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.501 -179.988 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.512 -179.982 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.25 -40.22 82.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.5 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.83 -50.04 55.95 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.52 -45.95 85.0 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.194 0.521 . . . . 0.0 110.522 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.24 78.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.459 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.27 91.12 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.511 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.72 86.97 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.619 -0.718 . . . . 0.0 110.501 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.92 -41.51 82.49 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.529 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.66 -34.17 62.65 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.467 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.08 -22.71 44.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.525 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.7 -32.57 8.82 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.519 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 115.608 -0.724 . . . . 0.0 . 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.379 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.96 81.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-O 121.111 0.482 . . . . 0.0 110.495 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.493 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -50.01 70.0 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.483 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.552 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.498 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.89 -30.16 70.24 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.574 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.77 -42.98 86.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.471 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.11 26.89 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.5 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.5 -46.59 83.58 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.516 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.04 -34.96 79.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.512 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.43 -41.17 90.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.509 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.846 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.71 -36.09 83.15 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.498 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.472 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.86 -68.45 1.68 Allowed Glycine 0 CA--C 1.519 0.339 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.3 95.03 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.131 0.491 . . . . 0.0 110.484 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.846 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.08 -48.64 68.41 Favored Glycine 0 CA--C 1.519 0.343 0 N-CA-C 110.522 -1.031 . . . . 0.0 110.522 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.99 65.09 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.095 0.474 . . . . 0.0 110.484 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.73 -45.94 84.36 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.538 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.5 89.07 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.524 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.28 -39.41 94.52 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.48 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.19 -41.29 89.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.516 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.63 97.9 Favored Glycine 0 CA--C 1.52 0.378 0 N-CA-C 110.524 -1.03 . . . . 0.0 110.524 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.9 23.13 Favored Glycine 0 CA--C 1.52 0.355 0 N-CA-C 110.529 -1.029 . . . . 0.0 110.529 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.35 -43.66 88.43 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.16 0.505 . . . . 0.0 110.489 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.53 -43.43 98.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.52 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.51 79.87 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.479 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.9 -44.83 87.5 Favored Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.546 -1.021 . . . . 0.0 110.546 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.77 85.57 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 121.197 0.522 . . . . 0.0 110.522 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.35 -40.07 89.43 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.539 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.21 -40.5 89.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.536 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.15 -43.03 98.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.55 -0.75 . . . . 0.0 110.513 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.31 91.17 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.517 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -29.97 58.47 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.505 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.32 -33.21 46.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.532 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.33 -40.17 81.68 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.467 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -49.99 56.27 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.457 -1.057 . . . . 0.0 110.457 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.57 -45.96 84.81 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.155 0.502 . . . . 0.0 110.462 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.22 78.64 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.513 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.22 91.09 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.501 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.12 -39.7 87.17 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.513 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.595 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.55 82.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.523 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.1 62.65 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.49 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.09 -22.74 44.8 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.529 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.76 -32.49 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.595 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 115.618 -0.719 . . . . 0.0 . 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.441 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.96 81.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.112 0.482 . . . . 0.0 110.494 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.489 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -50.0 70.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.526 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.656 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.02 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.535 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.53 -70.05 0.18 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.504 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.88 -30.2 70.3 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.515 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -42.96 86.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.5 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.13 26.89 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.513 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.67 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.497 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.91 79.53 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.528 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.48 -41.17 90.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.493 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.848 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.63 -36.1 83.15 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.503 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.487 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.472 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.327 0 N-CA-C 110.524 -1.03 . . . . 0.0 110.524 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.35 95.15 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.188 0.518 . . . . 0.0 110.502 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.848 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.04 -48.69 68.01 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.81 -20.01 65.14 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.134 0.492 . . . . 0.0 110.473 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -45.92 84.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.545 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.51 89.1 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.494 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.42 94.56 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.494 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.13 -41.34 89.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.504 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.65 97.93 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.504 -1.039 . . . . 0.0 110.504 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.5 -49.88 23.08 Favored Glycine 0 CA--C 1.52 0.346 0 N-CA-C 110.521 -1.032 . . . . 0.0 110.521 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.62 88.53 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 121.169 0.509 . . . . 0.0 110.512 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.59 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.512 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.49 79.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.49 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.84 87.73 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.76 85.62 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.19 0.519 . . . . 0.0 110.539 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.34 -40.1 89.47 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.547 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.59 89.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.518 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.11 -43.05 98.71 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.551 -0.749 . . . . 0.0 110.526 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.49 -45.31 91.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.517 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.02 -30.0 58.59 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.475 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.24 46.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.485 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.29 -40.19 81.87 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.477 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.0 56.26 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.97 84.81 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.15 0.5 . . . . 0.0 110.503 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.41 -47.27 78.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.479 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.26 91.07 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.488 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.04 -39.76 87.05 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.5 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.594 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.52 82.65 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.522 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.69 -34.14 62.58 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.447 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.15 -22.67 44.73 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.472 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.54 8.82 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.529 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.594 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 115.598 -0.728 . . . . 0.0 . 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.365 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.97 81.42 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.12 0.486 . . . . 0.0 110.496 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.491 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.079 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.95 70.22 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.538 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.522 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.079 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.502 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.96 -30.14 70.19 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.53 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.68 -43.02 86.72 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.497 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.17 26.6 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.519 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.58 83.61 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.491 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.86 79.4 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.539 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.13 90.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.489 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.847 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.69 -36.1 83.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.52 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.479 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.337 0 N-CA-C 110.531 -1.028 . . . . 0.0 110.531 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.31 95.17 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.165 0.507 . . . . 0.0 110.539 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.847 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.71 67.77 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.81 -19.96 65.13 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 121.148 0.499 . . . . 0.0 110.532 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.81 -45.94 84.1 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.498 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.49 88.9 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.526 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.28 -39.47 94.67 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.452 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.1 -41.31 89.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.534 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.62 97.89 Favored Glycine 0 CA--C 1.52 0.369 0 N-CA-C 110.519 -1.032 . . . . 0.0 110.519 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.85 23.13 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.43 -43.58 88.8 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.161 0.505 . . . . 0.0 110.492 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.36 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.516 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.49 79.81 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.239 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.508 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.83 87.82 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.75 85.56 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.171 0.51 . . . . 0.0 110.494 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.43 -40.04 89.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.502 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.14 -40.56 89.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.19 -42.95 98.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.529 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.57 -45.3 91.07 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.52 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.04 -29.97 58.59 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.548 -0.751 . . . . 0.0 110.499 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.23 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.507 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.23 81.93 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.613 -0.722 . . . . 0.0 110.525 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.76 -50.06 55.64 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.57 -45.94 84.89 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.187 0.518 . . . . 0.0 110.532 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.29 78.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.524 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.23 91.25 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.498 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.74 87.17 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.59 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.6 82.73 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.531 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.59 -34.13 62.79 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.55 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.11 -22.72 44.77 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.506 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.51 8.84 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.503 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.59 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.239 0 CA-C-N 115.613 -0.722 . . . . 0.0 . -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.345 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.98 81.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-O 121.116 0.484 . . . . 0.0 110.438 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.03 48.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.48 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.096 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.94 -49.99 69.97 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.552 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.633 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.1 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.521 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.096 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -70.0 0.18 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.5 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.18 70.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.507 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.75 -42.94 86.76 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.509 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.54 -46.12 27.48 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.503 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.65 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.478 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.15 -34.85 79.37 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.481 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.2 90.96 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.511 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.838 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.09 83.15 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.519 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.491 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.57 -64.38 1.2 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.5 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.87 -42.23 95.01 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.137 0.494 . . . . 0.0 110.508 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.838 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.15 -48.62 68.32 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.499 -1.04 . . . . 0.0 110.499 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -19.99 65.12 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.133 0.492 . . . . 0.0 110.498 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -46.02 83.91 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.512 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.64 -39.58 88.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.526 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.46 94.69 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.462 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.19 -41.26 88.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.521 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.7 98.0 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.517 -1.033 . . . . 0.0 110.517 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.92 23.24 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.479 -1.048 . . . . 0.0 110.479 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.62 88.72 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.103 0.477 . . . . 0.0 110.489 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.58 -43.44 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.51 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.49 79.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.493 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.92 -44.82 87.57 Favored Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.543 -1.023 . . . . 0.0 110.543 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.81 85.69 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.116 0.484 . . . . 0.0 110.499 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.3 -40.15 89.48 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.535 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.14 -40.56 89.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.531 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.01 98.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.546 -0.752 . . . . 0.0 110.534 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.49 -45.36 91.12 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.529 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.01 -29.98 58.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.477 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.39 -33.15 46.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.484 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.33 -40.22 81.67 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.46 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -49.99 56.14 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.91 85.04 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.153 0.501 . . . . 0.0 110.547 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.26 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.491 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.23 91.09 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.533 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.01 -39.76 86.94 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.507 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.57 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.53 82.54 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.496 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.67 -34.15 62.62 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.473 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.74 44.87 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.49 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.56 8.82 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.637 -0.711 . . . . 0.0 110.516 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.57 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.283 0 CA-C-N 115.613 -0.721 . . . . 0.0 . 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.419 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.146 0.498 . . . . 0.0 110.495 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.05 48.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.494 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.086 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.96 70.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.496 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.517 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.086 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.6 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.494 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.97 -30.13 70.17 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.525 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.8 -42.91 86.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.473 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.08 27.18 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.516 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.57 -46.52 83.86 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.517 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.88 79.44 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.486 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.16 90.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.473 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.834 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.64 -36.13 83.26 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.53 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.535 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.34 95.14 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.178 0.513 . . . . 0.0 110.496 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.834 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.0 -48.7 68.1 Favored Glycine 0 CA--C 1.519 0.331 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.96 65.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.163 0.506 . . . . 0.0 110.515 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.75 -46.0 84.05 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.529 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.52 88.97 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.541 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.41 94.55 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.554 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.15 -41.33 89.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.502 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.62 97.86 Favored Glycine 0 CA--C 1.52 0.379 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.43 -49.93 23.25 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.521 -1.032 . . . . 0.0 110.521 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.65 88.62 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.099 0.476 . . . . 0.0 110.464 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.53 -43.48 98.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.653 -0.703 . . . . 0.0 110.495 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.49 79.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.478 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.99 -44.8 87.92 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.58 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 121.181 0.515 . . . . 0.0 110.526 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.14 89.71 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.517 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.08 -40.59 89.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.541 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.11 -43.04 98.7 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.494 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.32 91.11 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.498 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.01 58.49 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.489 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.24 47.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.469 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.19 81.95 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.518 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.8 -50.05 55.84 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.52 -45.97 84.93 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.199 0.523 . . . . 0.0 110.503 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.49 -47.18 78.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.495 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.24 91.0 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.477 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.74 87.08 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.478 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.602 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.93 -41.52 82.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.494 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.2 62.76 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.476 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.68 44.99 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.532 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.79 -32.55 8.79 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.454 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.602 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.331 -0.238 0 CA-C-N 115.633 -0.712 . . . . 0.0 . -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.408 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.97 81.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.106 0.479 . . . . 0.0 110.505 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.06 48.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.499 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.076 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.93 -50.02 69.88 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.547 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.5 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.076 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.97 0.18 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.516 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.98 -30.13 70.16 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.552 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.485 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.5 -46.13 27.02 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.493 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.52 83.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.478 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.86 79.4 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.506 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.18 90.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.499 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.837 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.67 -36.11 83.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.528 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.506 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.31 1.22 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.43 1.68 Allowed Glycine 0 CA--C 1.519 0.337 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.8 -42.32 95.11 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.205 0.526 . . . . 0.0 110.53 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.837 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.12 -48.6 68.7 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.506 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -20.0 65.08 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.17 0.51 . . . . 0.0 110.482 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.95 84.12 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.608 -0.723 . . . . 0.0 110.491 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.56 88.93 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.517 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.43 94.56 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.48 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.15 -41.3 89.12 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.513 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.66 97.93 Favored Glycine 0 CA--C 1.52 0.387 0 N-CA-C 110.466 -1.054 . . . . 0.0 110.466 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.5 -49.86 23.21 Favored Glycine 0 CA--C 1.52 0.403 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.4 -43.6 88.64 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.166 0.508 . . . . 0.0 110.515 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.43 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.499 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.61 -37.54 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.479 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.83 87.75 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.78 85.59 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.159 0.504 . . . . 0.0 110.5 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.34 -40.14 89.59 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.528 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.55 89.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.525 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.0 98.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.489 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.28 91.25 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.511 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.03 -29.98 58.56 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.485 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.24 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.478 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.31 -40.14 81.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.498 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -50.0 56.32 Favored Glycine 0 CA--C 1.52 0.378 0 N-CA-C 110.499 -1.04 . . . . 0.0 110.499 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.9 84.97 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.167 0.508 . . . . 0.0 110.503 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.22 78.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.2 91.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.502 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.78 87.22 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.486 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.592 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.5 82.69 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.501 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.7 -34.13 62.56 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.476 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.69 44.86 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.52 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.77 -32.56 8.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.457 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.592 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.252 0 CA-C-N 115.642 -0.708 . . . . 0.0 . 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.373 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.93 81.56 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-O 121.149 0.5 . . . . 0.0 110.49 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.99 -29.98 48.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.481 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.99 70.06 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.531 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.5 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.95 0.18 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.485 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.95 -30.18 70.24 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.499 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.8 -42.93 86.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.482 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.43 -46.16 26.28 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.535 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.53 -46.58 83.67 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.508 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.93 79.59 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.511 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.17 90.86 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.483 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.843 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.69 -36.1 83.18 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.499 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.484 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.524 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.86 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.35 94.98 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.155 0.502 . . . . 0.0 110.475 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.843 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.01 -48.69 68.12 Favored Glycine 0 CA--C 1.519 0.344 0 N-CA-C 110.516 -1.034 . . . . 0.0 110.516 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.484 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -20.01 65.12 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.116 0.484 . . . . 0.0 110.471 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.72 -45.97 84.26 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.533 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.74 -39.51 88.97 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.535 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.46 94.68 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.12 -41.33 89.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.526 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.58 97.82 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.9 22.91 Favored Glycine 0 CA--C 1.52 0.358 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.62 88.52 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.178 0.513 . . . . 0.0 110.532 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.64 -43.39 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.48 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.57 80.0 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.484 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.89 -44.83 87.44 Favored Glycine 0 CA--C 1.52 0.357 0 N-CA-C 110.51 -1.036 . . . . 0.0 110.51 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.44 -39.72 85.42 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.193 0.52 . . . . 0.0 110.519 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.39 -40.11 89.7 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.483 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.11 -40.56 89.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.51 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.15 -43.05 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.55 -0.75 . . . . 0.0 110.457 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.35 91.01 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.489 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.88 -30.08 57.2 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.518 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.16 46.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.472 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.2 81.72 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.505 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -49.99 56.3 Favored Glycine 0 CA--C 1.52 0.398 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.59 -45.91 84.97 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 121.16 0.505 . . . . 0.0 110.516 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.2 78.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.529 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.25 90.95 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.473 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.02 -39.78 87.02 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.496 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.592 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.85 -41.59 82.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.531 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.62 -34.16 62.74 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.475 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.69 44.94 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.493 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.78 -32.52 8.81 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.461 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.592 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 115.621 -0.718 . . . . 0.0 . -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.355 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.96 81.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-O 121.122 0.487 . . . . 0.0 110.504 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.501 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.069 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.04 -49.96 70.3 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.5 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.642 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.08 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.528 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.069 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.494 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.18 70.26 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.527 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.66 -43.05 86.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.487 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.15 26.87 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.484 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.64 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.483 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.09 -34.92 79.57 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.488 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.23 91.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.467 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.848 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.58 -36.18 83.39 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.487 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.471 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.501 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.516 -1.034 . . . . 0.0 110.516 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.31 95.07 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.148 0.499 . . . . 0.0 110.485 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.848 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.73 67.68 Favored Glycine 0 CA--C 1.52 0.352 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -20.01 65.16 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.15 0.5 . . . . 0.0 110.503 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.98 84.13 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.499 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.77 -39.48 88.94 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.501 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.44 94.63 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.475 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.26 88.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.496 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.49 -39.63 97.89 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.512 -1.035 . . . . 0.0 110.512 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.88 23.23 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.515 -1.034 . . . . 0.0 110.515 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.63 88.72 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.112 0.482 . . . . 0.0 110.441 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.477 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.63 -37.59 80.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.475 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.9 -44.81 87.49 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.41 -39.81 85.53 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.099 0.476 . . . . 0.0 110.487 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.32 -40.15 89.58 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.516 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.61 89.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.97 98.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.546 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.55 -45.32 91.07 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.478 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.02 58.51 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.49 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.3 -33.26 46.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.478 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.3 -40.16 81.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.475 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -49.99 56.26 Favored Glycine 0 CA--C 1.52 0.385 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.97 84.69 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.18 0.514 . . . . 0.0 110.492 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.25 78.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.544 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.24 91.2 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.536 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.08 -39.77 87.23 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.477 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.598 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.81 -41.63 82.81 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.512 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.59 -34.15 62.79 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.525 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.71 44.94 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.559 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.52 8.83 Favored 'General case' 0 CA--C 1.519 -0.215 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.525 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.598 -0.728 . . . . 0.0 . 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.371 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.99 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-O 121.099 0.476 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.89 -30.05 48.35 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.5 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.094 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.95 70.15 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.536 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.527 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.094 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -70.03 0.18 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.461 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.15 70.22 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.543 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.02 86.85 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.47 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.12 26.73 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.504 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.51 83.84 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.473 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.88 79.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.526 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.21 91.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.476 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.844 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.6 -36.19 83.43 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.512 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.56 -64.36 1.21 Allowed 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.49 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.44 1.68 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.507 -1.037 . . . . 0.0 110.507 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.35 95.0 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 121.144 0.497 . . . . 0.0 110.458 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.844 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -64.97 -48.72 68.01 Favored Glycine 0 N--CA 1.461 0.315 0 N-CA-C 110.532 -1.027 . . . . 0.0 110.532 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.84 -19.99 65.11 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.151 0.501 . . . . 0.0 110.506 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.71 -46.02 84.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.516 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.54 89.1 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.479 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.18 -39.46 94.71 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.487 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.14 -41.33 89.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.512 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.52 -39.57 97.8 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.48 -1.048 . . . . 0.0 110.48 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.9 22.92 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.62 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.145 0.498 . . . . 0.0 110.515 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.54 -43.48 98.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.491 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.65 -37.49 79.79 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.239 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.51 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.79 87.76 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.47 -39.74 85.3 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.125 0.488 . . . . 0.0 110.501 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.07 89.46 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.55 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.16 -40.58 89.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.48 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.03 98.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.529 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.27 91.26 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.51 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.05 -29.96 58.59 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.455 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.35 -33.23 47.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.521 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.23 -40.16 82.13 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.545 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.89 -49.99 56.42 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.457 -1.057 . . . . 0.0 110.457 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.96 84.86 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.227 0.536 . . . . 0.0 110.518 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.44 -47.23 78.58 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.499 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.66 -44.26 90.98 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.482 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.1 -39.7 87.08 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.648 -0.706 . . . . 0.0 110.485 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.564 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.91 -41.47 82.6 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.528 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.68 -34.14 62.61 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.448 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.71 44.81 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.474 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.75 -32.51 8.82 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.5 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.564 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.283 0 CA-C-N 115.602 -0.727 . . . . 0.0 . -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.374 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.97 81.41 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.131 0.491 . . . . 0.0 110.481 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.91 -30.05 48.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.486 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.075 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.94 -50.0 69.96 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.542 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.02 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.473 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.075 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.484 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.2 70.28 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.529 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.68 -43.01 86.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.547 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.45 -46.14 26.43 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.507 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.59 83.63 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.504 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.89 79.5 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.522 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.2 91.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.477 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.66 -36.12 83.23 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.511 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.502 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.36 1.2 Allowed 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.518 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.81 -42.33 95.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.186 0.517 . . . . 0.0 110.503 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.08 -48.69 67.91 Favored Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.502 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.15 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.14 0.495 . . . . 0.0 110.499 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.81 -45.96 84.05 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.476 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.52 89.01 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.502 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.43 94.57 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.458 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.16 -41.3 89.09 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.521 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.44 -39.66 97.97 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.517 -1.033 . . . . 0.0 110.517 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.9 22.88 Favored Glycine 0 CA--C 1.521 0.42 0 N-CA-C 110.442 -1.063 . . . . 0.0 110.442 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.64 88.55 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 121.143 0.496 . . . . 0.0 110.508 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.57 -43.44 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.493 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.48 79.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.456 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.89 87.65 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.474 -1.05 . . . . 0.0 110.474 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.35 -39.77 85.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.177 0.513 . . . . 0.0 110.534 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.42 -40.05 89.61 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.481 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.17 -40.54 89.41 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.547 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.22 -42.96 98.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.539 -0.755 . . . . 0.0 110.516 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.52 -45.36 90.97 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.508 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.95 -30.02 57.87 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.525 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.18 46.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.559 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.29 -40.23 81.86 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.474 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.84 -49.97 56.28 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.64 -45.88 84.93 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-O 121.154 0.502 . . . . 0.0 110.492 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.25 78.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.479 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.59 -44.26 91.21 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.492 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.1 -39.71 87.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.639 -0.709 . . . . 0.0 110.485 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.6 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.56 82.62 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.532 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.72 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.509 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.69 44.85 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.525 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.78 -32.49 8.82 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.519 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.6 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 . 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.41 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.96 81.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.106 0.479 . . . . 0.0 110.494 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.03 48.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.491 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.08 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.98 70.13 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.484 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.519 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.08 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.63 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.466 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.88 -30.24 70.35 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.501 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.71 -42.98 86.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.523 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.12 26.58 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.56 83.65 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.487 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.83 79.31 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.497 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.12 90.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.495 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.827 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.71 -36.07 83.09 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.504 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.496 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.37 1.2 Allowed 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.489 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.81 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.81 -42.37 95.05 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.153 0.502 . . . . 0.0 110.478 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.827 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.02 -48.69 68.14 Favored Glycine 0 CA--C 1.52 0.347 0 N-CA-C 110.53 -1.028 . . . . 0.0 110.53 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.496 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.88 -19.94 65.07 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.137 0.494 . . . . 0.0 110.502 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.78 -45.96 84.09 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.493 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.76 -39.52 89.08 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.497 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.47 94.73 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.512 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.1 -41.32 89.28 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.54 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.61 97.85 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.9 22.87 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.487 -1.045 . . . . 0.0 110.487 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.36 -43.6 88.44 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.163 0.506 . . . . 0.0 110.535 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.43 98.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.467 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.62 -37.57 79.97 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.485 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.87 -44.87 87.33 Favored Glycine 0 CA--C 1.519 0.329 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.79 85.72 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.18 0.514 . . . . 0.0 110.519 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.31 -40.18 89.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.483 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.53 89.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.54 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.02 98.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.504 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.35 91.06 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.506 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.97 -29.96 58.1 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.542 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.27 47.06 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.485 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.16 81.96 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.496 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.02 56.19 Favored Glycine 0 CA--C 1.52 0.391 0 N-CA-C 110.452 -1.059 . . . . 0.0 110.452 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.93 85.0 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 121.141 0.496 . . . . 0.0 110.517 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.27 78.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.456 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.19 91.3 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.541 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.12 -39.69 87.1 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.524 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.587 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.92 -41.56 82.44 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.476 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.13 62.68 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.481 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.73 44.79 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.499 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.53 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.51 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.587 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 115.619 -0.719 . . . . 0.0 . -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.397 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.95 81.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-O 121.168 0.509 . . . . 0.0 110.481 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.06 48.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.511 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.088 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.98 70.14 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.575 -0.738 . . . . 0.0 110.482 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.637 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.492 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.088 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.53 -69.98 0.18 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.58 -0.737 . . . . 0.0 110.541 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.96 -30.16 70.21 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.529 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.472 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.51 -46.15 27.16 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.501 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.45 -46.56 83.47 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.502 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.17 -34.86 79.39 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.463 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.17 90.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.482 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.833 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.66 -36.13 83.28 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.514 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.501 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.498 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.93 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.499 -1.041 . . . . 0.0 110.499 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.3 95.08 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.098 0.475 . . . . 0.0 110.46 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.833 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.71 67.83 Favored Glycine 0 N--CA 1.461 0.336 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.501 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.89 -19.92 65.06 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 121.13 0.49 . . . . 0.0 110.512 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -45.95 84.18 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.544 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.77 -39.52 89.1 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.482 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.39 94.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.458 -179.95 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.21 -41.28 88.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.534 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.58 97.82 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.85 23.05 Favored Glycine 0 CA--C 1.52 0.38 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.62 88.72 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.116 0.484 . . . . 0.0 110.482 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.66 -43.38 98.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.479 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.51 79.83 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.535 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.86 87.74 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.453 -1.059 . . . . 0.0 110.453 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.79 85.57 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.126 0.488 . . . . 0.0 110.466 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.11 89.57 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.474 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.57 89.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.495 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.16 -42.97 98.53 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.216 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.58 -45.32 90.94 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.481 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -29.98 58.18 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.509 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.39 -33.16 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.506 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.19 81.89 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.516 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.88 -49.96 56.45 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.63 -45.91 84.82 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.162 0.506 . . . . 0.0 110.488 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.43 -47.26 78.51 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.488 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.24 91.07 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.485 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.13 -39.64 86.97 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.646 -0.706 . . . . 0.0 110.506 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.599 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.94 -41.52 82.41 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.501 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.13 62.66 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.13 -22.71 44.72 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.477 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.71 -32.53 8.84 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.502 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.599 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.283 0 CA-C-N 115.607 -0.724 . . . . 0.0 . -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.375 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.93 81.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-O 121.128 0.49 . . . . 0.0 110.512 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.97 -30.01 48.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.497 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.97 70.08 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.55 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.651 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.532 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.98 0.18 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.521 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.19 70.26 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.555 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.67 -43.03 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.517 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.43 -46.17 26.25 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.505 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.54 -46.54 83.75 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.492 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.07 -34.87 79.44 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.545 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.19 91.03 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.558 -0.747 . . . . 0.0 110.479 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.845 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.13 83.26 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.497 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.485 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.33 1.21 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.49 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.515 -1.034 . . . . 0.0 110.515 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.26 95.04 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 121.117 0.484 . . . . 0.0 110.505 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.845 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.04 -48.76 67.2 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.485 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -19.98 65.15 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.148 0.499 . . . . 0.0 110.552 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -45.98 84.14 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.518 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.81 -39.44 88.96 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.507 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.43 94.6 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.483 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.26 88.92 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.519 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.55 -39.55 97.76 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.93 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.491 -1.043 . . . . 0.0 110.491 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.57 88.67 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.16 0.505 . . . . 0.0 110.539 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.67 -43.38 98.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.459 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.56 79.99 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.448 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.86 -44.9 87.3 Favored Glycine 0 CA--C 1.52 0.348 0 N-CA-C 110.514 -1.034 . . . . 0.0 110.514 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.76 85.7 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.124 0.488 . . . . 0.0 110.507 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.11 89.49 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.543 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.11 -40.61 89.66 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.528 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.01 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.526 -0.761 . . . . 0.0 110.537 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.33 91.08 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.491 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -30.01 58.26 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.526 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.27 -33.25 46.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.542 179.93 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.14 81.77 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.495 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -50.03 56.16 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.97 84.84 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.15 0.5 . . . . 0.0 110.513 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.23 78.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.556 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.21 91.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.499 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.11 -39.67 87.03 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.494 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.601 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.89 -41.58 82.52 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.511 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.16 62.72 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.498 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.75 44.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.52 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.67 -32.56 8.84 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.524 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.601 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.256 0 CA-C-N 115.609 -0.723 . . . . 0.0 . -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.368 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -50.0 81.33 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-O 121.099 0.476 . . . . 0.0 110.449 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.89 -30.06 48.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.513 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.97 70.07 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.539 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.657 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.524 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.02 0.18 Allowed 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.534 179.937 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.13 70.2 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.514 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.77 -42.99 86.98 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.496 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.11 26.83 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.522 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.58 83.55 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.519 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.12 -34.84 79.34 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.519 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.55 -41.16 90.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.463 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.842 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.63 -36.14 83.3 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.494 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.523 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.542 -1.023 . . . . 0.0 110.542 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.86 -42.27 95.0 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.096 0.474 . . . . 0.0 110.499 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.842 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.68 68.12 Favored Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.536 -1.026 . . . . 0.0 110.536 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.476 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.96 65.09 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.123 0.487 . . . . 0.0 110.479 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -46.03 83.93 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.497 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.52 88.93 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.522 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.19 -39.46 94.7 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.532 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.11 -41.37 89.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.504 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.66 97.96 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.88 23.24 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.42 -43.59 88.74 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.164 0.507 . . . . 0.0 110.522 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.37 98.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.521 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.53 79.92 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.465 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.81 87.62 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.56 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.179 0.514 . . . . 0.0 110.52 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.41 -40.08 89.69 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.494 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.59 89.6 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.509 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.03 98.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.545 -0.752 . . . . 0.0 110.532 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.31 91.27 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.54 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.01 58.52 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.551 -0.75 . . . . 0.0 110.466 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.23 47.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.475 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.17 81.95 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.527 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.84 -50.0 56.19 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.92 84.86 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.144 0.497 . . . . 0.0 110.472 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.28 78.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.444 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.23 91.25 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.487 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.13 -39.72 87.27 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.49 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.606 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.82 -41.58 82.84 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.517 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.17 62.72 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.473 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.72 44.79 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.53 8.82 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.503 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.618 -0.719 . . . . 0.0 . -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.361 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-O 121.129 0.49 . . . . 0.0 110.531 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.03 48.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.503 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.087 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.97 70.15 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.515 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.11 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.508 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.087 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.55 -70.02 0.18 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.523 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.16 70.23 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.506 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.02 86.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.477 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.47 -46.13 26.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.527 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.49 -46.6 83.55 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.51 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.88 79.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.494 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.51 -41.12 90.75 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.507 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.09 83.16 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.485 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.456 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.44 1.68 Allowed Glycine 0 CA--C 1.52 0.352 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.3 95.16 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.177 0.513 . . . . 0.0 110.497 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.13 -48.6 68.6 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.98 65.08 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.12 0.486 . . . . 0.0 110.491 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.96 84.2 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.528 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.8 -39.49 89.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.5 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.22 -39.48 94.74 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.477 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.13 -41.32 89.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.503 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.64 97.93 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.537 -1.025 . . . . 0.0 110.537 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.87 23.25 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.528 -1.029 . . . . 0.0 110.528 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.62 88.6 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 121.162 0.506 . . . . 0.0 110.5 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.44 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.468 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.62 -37.5 79.79 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.536 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.84 87.81 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.467 -1.053 . . . . 0.0 110.467 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.42 -39.74 85.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.147 0.499 . . . . 0.0 110.518 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.16 89.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.534 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.05 -40.64 89.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.492 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.01 98.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.551 -0.75 . . . . 0.0 110.531 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.6 -45.27 91.12 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.482 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.03 58.57 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.456 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.23 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.489 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.19 81.88 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.488 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -49.98 56.36 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.96 84.75 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.14 0.495 . . . . 0.0 110.471 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.44 -47.21 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.536 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.28 91.09 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.526 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.04 -39.77 87.07 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.502 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.601 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.86 -41.52 82.73 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.558 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.16 62.72 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.505 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.71 44.83 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.477 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.51 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.639 -0.709 . . . . 0.0 110.526 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.601 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.248 0 CA-C-N 115.602 -0.726 . . . . 0.0 . 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.347 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.08 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.232 0 CA-C-O 121.148 0.499 . . . . 0.0 110.51 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.03 48.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.498 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -50.0 70.02 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.5 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.477 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.457 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.13 70.19 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.538 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.0 86.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.512 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.1 26.49 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.548 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.58 -46.52 83.89 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.495 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.88 79.43 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.494 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.16 90.86 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.504 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.824 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.65 -36.09 83.12 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.522 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.504 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.64 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.48 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.81 -68.43 1.68 Allowed Glycine 0 CA--C 1.519 0.336 0 N-CA-C 110.556 -1.018 . . . . 0.0 110.556 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.87 -42.28 94.98 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.175 0.512 . . . . 0.0 110.498 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.824 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.68 68.04 Favored Glycine 0 CA--C 1.519 0.311 0 N-CA-C 110.552 -1.019 . . . . 0.0 110.552 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.504 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -20.0 65.15 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.156 0.503 . . . . 0.0 110.503 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.94 84.16 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.491 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.76 -39.51 89.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.54 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.49 94.77 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.469 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.11 -41.35 89.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.512 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.66 97.96 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.51 -1.036 . . . . 0.0 110.51 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.94 23.1 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.36 -43.61 88.44 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.138 0.494 . . . . 0.0 110.515 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.39 98.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.482 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.72 -37.45 79.7 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.505 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.81 87.82 Favored Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.38 -39.79 85.67 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.116 0.484 . . . . 0.0 110.508 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.14 89.74 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.525 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.06 -40.61 89.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.521 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.01 98.65 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.506 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.55 -45.31 91.09 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.478 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.96 -30.01 58.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.528 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.23 46.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.526 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.26 -40.16 81.98 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.55 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.07 55.96 Favored Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.443 -1.063 . . . . 0.0 110.443 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.9 85.16 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.139 0.495 . . . . 0.0 110.509 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.51 -47.24 78.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.45 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.25 91.03 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.476 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.7 86.95 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.485 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.585 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.56 82.53 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.518 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.12 62.66 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.5 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.72 44.79 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.514 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.75 -32.53 8.82 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.5 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.585 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 115.627 -0.715 . . . . 0.0 . 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.395 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.95 81.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.139 0.495 . . . . 0.0 110.518 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.499 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.99 70.11 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.52 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.488 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.493 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.95 -30.17 70.24 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.477 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.97 86.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.513 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.14 26.53 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.529 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.53 83.83 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.451 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.87 79.41 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.499 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.48 -41.16 90.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.507 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.828 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.1 83.19 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.525 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.499 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.39 1.2 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.521 179.94 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.79 -68.46 1.67 Allowed Glycine 0 CA--C 1.519 0.336 0 N-CA-C 110.541 -1.024 . . . . 0.0 110.541 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.28 95.11 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.19 0.519 . . . . 0.0 110.534 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.828 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.77 67.12 Favored Glycine 0 N--CA 1.461 0.345 0 N-CA-C 110.463 -1.055 . . . . 0.0 110.463 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.499 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.76 -19.98 65.17 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.186 0.517 . . . . 0.0 110.539 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.94 84.15 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.511 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.47 88.96 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.496 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.41 94.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.511 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.33 89.13 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.528 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.47 -39.62 97.9 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.529 -1.028 . . . . 0.0 110.529 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.87 23.34 Favored Glycine 0 CA--C 1.519 0.325 0 N-CA-C 110.547 -1.021 . . . . 0.0 110.547 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.63 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.163 0.506 . . . . 0.0 110.47 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.478 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.46 79.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.218 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.518 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.81 87.77 Favored Glycine 0 CA--C 1.52 0.402 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.57 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-O 121.179 0.514 . . . . 0.0 110.529 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.1 89.59 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.527 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.58 89.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.523 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.01 98.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.537 -0.756 . . . . 0.0 110.532 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.27 91.28 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.539 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.02 58.58 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.498 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.21 46.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.471 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.31 -40.15 81.78 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.464 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.9 -49.95 56.59 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.65 -45.89 84.85 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.133 0.492 . . . . 0.0 110.477 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.2 78.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.507 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.24 91.14 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.523 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.69 87.01 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.493 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.604 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.93 -41.56 82.38 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.515 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.6 -34.14 62.78 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.515 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.13 -22.7 44.76 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.484 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.8 -32.45 8.83 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.481 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.604 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.617 -0.72 . . . . 0.0 . -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.519 0.326 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.96 81.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.133 0.492 . . . . 0.0 110.483 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.03 48.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.509 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -50.01 69.98 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.539 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.5 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.57 -69.98 0.18 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.525 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.87 -30.24 70.35 Favored 'General case' 0 CA--C 1.519 -0.243 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.544 179.909 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.75 -42.91 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.499 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.12 27.26 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.516 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.58 83.65 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.487 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.9 79.51 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.541 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.17 90.96 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.474 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.84 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.11 83.2 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.492 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.486 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.62 -64.39 1.2 Allowed 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.464 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.79 -68.41 1.69 Allowed Glycine 0 CA--C 1.519 0.329 0 N-CA-C 110.579 -1.009 . . . . 0.0 110.579 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.31 95.0 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.174 0.512 . . . . 0.0 110.499 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.84 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.06 -48.67 68.13 Favored Glycine 0 CA--C 1.519 0.338 0 N-CA-C 110.531 -1.027 . . . . 0.0 110.531 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.486 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.04 65.14 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.112 0.482 . . . . 0.0 110.478 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.8 -45.9 84.31 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.501 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.74 -39.56 89.13 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.498 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.22 -39.44 94.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.501 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.28 89.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.501 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.55 -39.59 97.79 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.467 -1.053 . . . . 0.0 110.467 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.86 23.13 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.505 -1.038 . . . . 0.0 110.505 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.63 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 121.164 0.507 . . . . 0.0 110.491 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.4 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.465 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.67 -37.51 79.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.461 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.99 -44.8 87.9 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.38 -39.81 85.65 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.122 0.487 . . . . 0.0 110.494 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.08 89.36 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.537 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.19 -40.55 89.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.476 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.97 98.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.521 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.59 -45.36 90.74 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.495 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.92 -29.97 57.48 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.538 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.37 -33.22 47.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.508 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.22 81.92 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -50.03 56.0 Favored Glycine 0 CA--C 1.52 0.394 0 N-CA-C 110.456 -1.058 . . . . 0.0 110.456 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.9 85.04 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.136 0.494 . . . . 0.0 110.536 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.49 -47.19 78.79 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.53 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.26 91.02 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.523 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.73 87.02 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.51 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.54 82.68 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.549 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.18 62.71 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.464 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.75 44.9 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.513 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.47 8.85 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.53 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.605 -0.725 . . . . 0.0 . -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.422 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.07 -49.96 81.44 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.132 0.491 . . . . 0.0 110.512 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.91 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.506 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.094 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.98 -49.98 70.11 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.53 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.657 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.06 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.541 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.094 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.66 -70.0 0.18 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.476 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.87 -30.2 70.31 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.55 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -42.96 86.74 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.224 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.503 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.13 26.82 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.543 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.53 -46.53 83.74 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.51 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.85 79.38 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.527 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.46 -41.21 91.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.492 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.12 83.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.558 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.48 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.501 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.47 1.66 Allowed Glycine 0 CA--C 1.519 0.344 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.3 95.16 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.163 0.506 . . . . 0.0 110.53 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.77 67.16 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.464 -1.054 . . . . 0.0 110.464 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.48 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.78 -19.96 65.16 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.171 0.51 . . . . 0.0 110.532 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.78 -45.95 84.17 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.523 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.51 88.91 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.535 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.44 94.61 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.478 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.14 -41.32 89.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.493 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.49 -39.65 97.91 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.9 23.16 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.508 -1.037 . . . . 0.0 110.508 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.6 88.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.19 0.519 . . . . 0.0 110.526 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.527 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.63 -37.54 79.91 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.49 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.82 87.76 Favored Glycine 0 CA--C 1.519 0.343 0 N-CA-C 110.532 -1.027 . . . . 0.0 110.532 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.73 85.61 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 121.164 0.506 . . . . 0.0 110.561 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.17 89.88 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.535 -0.757 . . . . 0.0 110.47 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.05 -40.57 89.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.542 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.0 98.61 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.225 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.499 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.59 -45.28 91.13 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.504 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.06 57.94 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.503 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.19 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.474 -179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.17 81.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.498 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.79 -50.01 55.95 Favored Glycine 0 CA--C 1.52 0.369 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.95 84.8 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.176 0.513 . . . . 0.0 110.498 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.24 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.493 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.66 -44.24 91.05 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.467 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.11 -39.71 87.17 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.466 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.86 -41.55 82.69 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.545 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.17 62.73 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.474 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.75 44.92 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.516 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.51 8.84 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.533 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.253 0 CA-C-N 115.595 -0.729 . . . . 0.0 . 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.358 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.08 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.223 0 CA-C-O 121.139 0.495 . . . . 0.0 110.514 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.02 48.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.494 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.088 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -50.01 70.08 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.46 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.495 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.088 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.58 -69.95 0.18 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.525 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -67.01 -30.13 70.15 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.504 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -43.0 86.85 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.503 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.1 26.56 Favored 'General case' 0 CA--C 1.519 -0.216 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.565 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.55 -46.55 83.78 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.87 79.43 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.501 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.2 91.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.486 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.831 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.56 -36.17 83.34 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.535 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.487 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.505 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.49 1.65 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.27 95.17 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 121.162 0.506 . . . . 0.0 110.532 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.831 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.11 -48.66 68.08 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.491 -1.044 . . . . 0.0 110.491 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.97 65.08 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.185 0.516 . . . . 0.0 110.514 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.94 84.27 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.518 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.83 -39.47 89.15 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.486 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.25 -39.39 94.46 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.512 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.3 89.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.492 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.59 97.85 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.92 22.8 Favored Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.59 88.5 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.145 0.497 . . . . 0.0 110.517 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.65 -43.39 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.497 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.72 -37.44 79.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.514 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -56.01 -44.81 88.02 Favored Glycine 0 CA--C 1.52 0.391 0 N-CA-C 110.487 -1.045 . . . . 0.0 110.487 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.79 85.69 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.157 0.503 . . . . 0.0 110.536 179.934 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.08 89.48 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.531 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.12 -40.58 89.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.513 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.16 -43.05 98.64 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.483 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.47 -45.37 91.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.49 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.02 -29.96 58.49 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.489 -179.927 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.22 46.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.503 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.24 81.92 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.507 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.81 -50.02 55.96 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.507 -1.037 . . . . 0.0 110.507 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.5 -46.0 84.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.151 0.501 . . . . 0.0 110.508 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.18 78.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.532 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.24 91.06 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.499 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.72 87.11 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.487 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.59 82.62 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.478 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.13 62.7 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.491 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.11 -22.76 44.72 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.47 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.5 8.84 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.668 -0.696 . . . . 0.0 110.521 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.331 -0.236 0 CA-C-N 115.617 -0.719 . . . . 0.0 . 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.357 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.92 81.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.15 0.5 . . . . 0.0 110.519 179.962 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.04 48.3 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.495 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.096 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.99 70.03 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.52 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.509 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.096 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.58 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.489 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.16 70.22 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.529 179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.79 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.479 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.5 -46.13 26.97 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.504 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.59 83.53 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.479 179.992 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.08 -34.91 79.55 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.503 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.14 90.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.507 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.823 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.67 -36.1 83.18 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.538 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.498 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.32 1.21 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.514 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.48 1.66 Allowed Glycine 0 CA--C 1.52 0.371 0 N-CA-C 110.506 -1.038 . . . . 0.0 110.506 179.962 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.75 -42.36 95.22 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.166 0.508 . . . . 0.0 110.533 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.823 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -64.99 -48.71 68.05 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.964 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.498 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -20.0 65.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.139 0.495 . . . . 0.0 110.481 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.93 84.21 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.516 179.983 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.79 -39.51 89.14 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.469 -179.994 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.25 -39.4 94.51 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.507 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.18 -41.31 89.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.494 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.43 -39.71 98.03 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.94 23.15 Favored Glycine 0 CA--C 1.52 0.399 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.57 88.54 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.161 0.505 . . . . 0.0 110.54 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.68 -43.39 98.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.494 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.6 -37.54 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.533 179.932 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.82 87.77 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.513 -1.035 . . . . 0.0 110.513 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.78 85.57 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.132 0.492 . . . . 0.0 110.501 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.3 -40.14 89.46 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.533 179.972 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.18 -40.53 89.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.515 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.03 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.556 -0.747 . . . . 0.0 110.536 179.948 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.33 91.06 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.484 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.01 57.75 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.543 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.41 -33.13 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.5 -179.965 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.34 -40.19 81.63 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.49 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.78 -50.06 55.73 Favored Glycine 0 CA--C 1.52 0.377 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.54 -45.99 84.78 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.151 0.501 . . . . 0.0 110.494 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.43 -47.23 78.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.492 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.26 90.99 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.464 -179.977 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.74 87.07 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.473 -179.971 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.584 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.85 -41.6 82.66 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.531 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.6 -34.15 62.78 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.481 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.14 -22.69 44.74 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.501 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.77 -32.5 8.82 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.521 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.584 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 115.618 -0.719 . . . . 0.0 . 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.373 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.94 81.52 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.147 0.499 . . . . 0.0 110.524 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.95 -30.01 48.19 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.493 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.95 70.23 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.52 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.646 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.535 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -69.96 0.18 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.517 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.98 -30.17 70.22 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.506 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -42.94 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.548 179.953 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.45 -46.2 26.46 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.511 179.933 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.45 -46.58 83.44 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.521 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.92 79.55 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.42 -41.19 90.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.532 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.83 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.15 83.32 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.531 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.502 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.57 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.468 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.544 -1.022 . . . . 0.0 110.544 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.37 95.11 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.166 0.508 . . . . 0.0 110.48 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.83 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.07 -48.64 68.5 Favored Glycine 0 CA--C 1.52 0.366 0 N-CA-C 110.52 -1.032 . . . . 0.0 110.52 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.502 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.82 -20.04 65.13 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.145 0.498 . . . . 0.0 110.503 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.72 -46.01 84.08 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.515 179.971 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.71 -39.53 88.88 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.546 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.17 -39.48 94.78 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.524 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.08 -41.34 89.35 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.613 -0.722 . . . . 0.0 110.528 179.954 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.63 97.88 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.89 23.21 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.59 88.7 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 121.153 0.501 . . . . 0.0 110.508 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.4 98.5 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.501 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.53 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.493 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.83 87.61 Favored Glycine 0 CA--C 1.519 0.327 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.76 85.6 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.148 0.499 . . . . 0.0 110.517 179.975 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.13 89.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.547 -0.751 . . . . 0.0 110.512 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.15 -40.56 89.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.538 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.09 -43.05 98.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.515 179.942 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.35 91.02 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.492 -179.977 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.91 -30.06 57.48 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.509 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.492 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.15 81.91 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.533 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -50.06 55.97 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.462 -1.055 . . . . 0.0 110.462 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.51 -45.92 85.16 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.19 0.519 . . . . 0.0 110.561 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.26 78.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.507 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.6 -44.27 91.15 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.485 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.73 87.02 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.644 -0.707 . . . . 0.0 110.505 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.56 82.61 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.571 -0.741 . . . . 0.0 110.485 -179.996 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.14 -22.7 44.72 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.49 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.56 8.82 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.52 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 115.609 -0.723 . . . . 0.0 . 179.968 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.389 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.98 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.119 0.485 . . . . 0.0 110.482 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.88 -30.05 48.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.519 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.98 70.06 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.547 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.646 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.507 179.955 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.57 -70.05 0.18 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.519 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.9 -30.18 70.26 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.524 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.67 -43.04 86.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.482 179.952 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.51 -46.13 27.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.513 -179.946 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.58 83.54 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.499 179.96 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.87 79.44 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.498 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.51 -41.18 90.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.476 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.84 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.1 83.17 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.58 -0.737 . . . . 0.0 110.494 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.499 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.31 1.22 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.54 179.954 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.89 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.349 0 N-CA-C 110.523 -1.031 . . . . 0.0 110.523 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.26 95.03 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.137 0.494 . . . . 0.0 110.515 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.84 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.07 -48.71 67.72 Favored Glycine 0 CA--C 1.519 0.331 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.499 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.14 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.138 0.494 . . . . 0.0 110.526 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -46.0 84.08 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.511 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.51 88.97 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.52 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.44 94.63 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.515 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.22 -41.28 88.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.486 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.59 97.82 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.505 -1.038 . . . . 0.0 110.505 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.93 22.83 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.465 -1.054 . . . . 0.0 110.465 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.59 88.5 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.139 0.495 . . . . 0.0 110.501 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.42 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.484 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.58 80.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.456 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.88 -44.88 87.39 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.478 -1.049 . . . . 0.0 110.478 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.34 -39.83 85.83 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 121.142 0.496 . . . . 0.0 110.497 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.28 -40.18 89.51 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.532 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.04 -40.66 89.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.533 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -42.97 98.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.529 -0.759 . . . . 0.0 110.506 -179.972 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.6 -45.29 91.01 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.549 -0.751 . . . . 0.0 110.483 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -30.0 58.29 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.518 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.492 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.15 81.75 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.495 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -49.99 56.26 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.59 -45.97 84.68 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.154 0.502 . . . . 0.0 110.468 -179.961 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.4 -47.24 78.43 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.508 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.68 -44.22 91.05 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.515 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.75 87.12 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.489 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.605 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.57 82.64 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.491 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.72 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.529 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.73 44.92 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.527 179.93 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.53 8.82 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.605 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 115.601 -0.727 . . . . 0.0 . -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.353 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.99 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-O 121.106 0.479 . . . . 0.0 110.472 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.04 48.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.95 70.14 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.553 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.652 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.508 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.503 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.18 70.26 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.555 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.71 -42.92 86.57 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.58 -46.07 27.85 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.525 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.55 -46.51 83.82 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.51 179.974 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.86 79.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.509 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.16 90.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.464 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.836 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.65 -36.1 83.18 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.49 -179.959 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.475 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.35 1.21 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.487 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.49 1.65 Allowed Glycine 0 CA--C 1.52 0.358 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.33 95.13 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-O 121.176 0.513 . . . . 0.0 110.519 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.836 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -64.99 -48.72 67.94 Favored Glycine 0 CA--C 1.519 0.322 0 N-CA-C 110.535 -1.026 . . . . 0.0 110.535 179.933 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.475 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -19.99 65.12 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.109 0.48 . . . . 0.0 110.484 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.73 -46.03 83.95 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.483 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.51 88.91 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.512 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.37 94.41 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.509 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.29 89.06 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.531 179.941 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.5 -39.58 97.83 Favored Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.558 -1.017 . . . . 0.0 110.558 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.97 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.987 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.43 -43.57 88.8 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.173 0.511 . . . . 0.0 110.519 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.61 -43.43 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.511 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.5 79.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.493 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.84 87.75 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.441 -1.063 . . . . 0.0 110.441 -179.952 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.42 -39.75 85.51 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.12 0.486 . . . . 0.0 110.517 -179.976 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.09 89.56 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.526 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.61 89.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.503 179.962 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.0 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.531 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.34 91.05 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.514 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.96 -30.03 58.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.495 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.27 -33.29 46.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.486 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.22 -40.25 82.12 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.492 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -49.96 56.27 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.62 -45.94 84.73 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.128 0.49 . . . . 0.0 110.473 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.25 78.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.477 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.57 -44.29 91.19 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.514 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.77 87.16 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.606 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.56 82.76 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.501 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.66 -34.14 62.66 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.51 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.73 44.91 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.531 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.55 8.82 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.505 179.996 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 115.614 -0.721 . . . . 0.0 . 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.356 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.9 81.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-O 121.165 0.507 . . . . 0.0 110.545 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.07 48.37 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.49 179.969 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.082 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.98 -49.98 70.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.479 -179.952 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.14 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.544 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.082 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.523 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.23 70.32 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.495 179.977 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.7 -42.96 86.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.508 -179.996 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.09 27.23 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.527 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.56 83.67 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.488 179.961 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.91 79.53 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.524 179.971 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.17 90.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.485 -179.991 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.65 -36.09 83.13 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.506 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.508 179.98 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.519 -1.033 . . . . 0.0 110.519 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.32 95.02 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.188 0.518 . . . . 0.0 110.47 -179.971 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.09 -48.64 68.38 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.9 -19.99 65.06 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.136 0.493 . . . . 0.0 110.443 -179.978 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.7 -46.02 84.13 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.532 179.961 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.7 -39.54 88.89 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.536 179.981 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.44 94.63 Favored 'General case' 0 CA--C 1.519 -0.224 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.548 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.07 -41.38 89.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.56 179.911 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.4 -39.68 98.03 Favored Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.537 -1.025 . . . . 0.0 110.537 179.956 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.49 -49.88 23.15 Favored Glycine 0 CA--C 1.521 0.408 0 N-CA-C 110.468 -1.053 . . . . 0.0 110.468 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.46 -43.57 88.93 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.121 0.486 . . . . 0.0 110.468 -179.942 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.67 -43.35 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.47 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.73 -37.5 79.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.468 -179.963 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.91 -44.82 87.54 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.486 -1.046 . . . . 0.0 110.486 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.43 -39.76 85.46 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.18 0.514 . . . . 0.0 110.517 -179.97 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.29 -40.17 89.5 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.558 -0.747 . . . . 0.0 110.533 179.946 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.07 -40.65 89.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.528 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.95 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.532 -0.758 . . . . 0.0 110.545 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.57 -45.35 90.87 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.477 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.93 -30.03 57.71 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.54 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.35 -33.21 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.494 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.3 -40.16 81.81 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.491 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -50.05 56.01 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.91 85.04 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.165 0.507 . . . . 0.0 110.511 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.45 -47.21 78.63 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.509 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.24 90.98 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.503 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.05 -39.73 86.99 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.516 179.963 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.605 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.63 82.69 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.493 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.14 62.75 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.495 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.12 -22.69 44.8 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.508 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.52 8.83 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.505 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.605 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.241 0 CA-C-N 115.611 -0.722 . . . . 0.0 . -179.992 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.519 0.324 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-O 121.124 0.488 . . . . 0.0 110.506 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.98 -29.97 48.02 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.468 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.02 -49.99 70.16 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.487 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.642 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.06 -47.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.518 179.965 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.508 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.21 70.28 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.506 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.66 -42.98 86.51 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 115.641 -0.708 . . . . 0.0 110.499 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.56 -46.07 27.56 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.488 -179.943 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.57 -46.48 83.9 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.517 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.87 79.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.531 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.11 90.68 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.219 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.525 179.97 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.824 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.74 -36.09 83.17 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.483 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.491 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.495 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.44 1.68 Allowed Glycine 0 CA--C 1.52 0.38 0 N-CA-C 110.529 -1.028 . . . . 0.0 110.529 179.983 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.8 -42.35 95.11 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.148 0.499 . . . . 0.0 110.512 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.824 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.65 68.55 Favored Glycine 0 CA--C 1.52 0.348 0 N-CA-C 110.534 -1.026 . . . . 0.0 110.534 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.99 65.09 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.15 0.5 . . . . 0.0 110.502 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.7 -46.05 84.01 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.529 179.953 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.55 88.9 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.528 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.18 -39.47 94.74 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.479 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.31 89.1 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.505 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.58 97.86 Favored Glycine 0 CA--C 1.52 0.357 0 N-CA-C 110.564 -1.014 . . . . 0.0 110.564 179.955 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.96 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.62 88.57 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.124 0.488 . . . . 0.0 110.466 -179.986 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.41 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.479 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.53 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.432 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.94 -44.82 87.67 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.482 -1.047 . . . . 0.0 110.482 -179.965 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.43 -39.77 85.47 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.167 0.508 . . . . 0.0 110.513 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.32 -40.14 89.52 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.533 179.947 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.15 -40.56 89.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.06 98.7 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.502 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.54 -45.31 91.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.496 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.02 57.78 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.553 179.96 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.24 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.492 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.17 81.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.487 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -49.97 56.42 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 -179.973 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.92 84.88 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.149 0.5 . . . . 0.0 110.521 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.51 -47.23 78.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.481 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.24 91.14 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.527 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.03 -39.74 86.94 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.52 179.95 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.586 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.58 82.47 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.479 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.17 62.76 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.489 -179.983 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.74 44.92 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.512 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.57 8.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.54 179.978 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.586 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 115.607 -0.724 . . . . 0.0 . 179.97 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.353 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.97 81.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-O 121.125 0.488 . . . . 0.0 110.482 179.995 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.02 48.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.03 -49.96 70.25 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.481 -179.968 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.08 -47.08 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.529 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.513 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.9 -30.19 70.28 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.529 179.929 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.97 86.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.467 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.14 26.79 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.516 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.54 -46.55 83.76 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.47 -179.971 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.09 -34.91 79.54 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.515 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.16 90.87 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.504 -179.975 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 13' ' ' THR . . . . . 0.831 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.6 -36.18 83.4 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.484 -179.994 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.506 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.31 1.22 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.491 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.9 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.36 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.97 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.28 95.17 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.116 0.484 . . . . 0.0 110.518 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 17' ' ' GLY . . . . . 0.831 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.71 67.74 Favored Glycine 0 CA--C 1.519 0.326 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 179.966 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.506 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.14 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.114 0.483 . . . . 0.0 110.484 -179.993 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.8 -45.99 83.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.492 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.57 88.96 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.501 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.19 -39.45 94.69 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.498 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.3 89.07 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.63 -0.713 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.64 97.92 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.508 -1.037 . . . . 0.0 110.508 179.989 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.86 23.17 Favored Glycine 0 CA--C 1.52 0.404 0 N-CA-C 110.483 -1.047 . . . . 0.0 110.483 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.42 -43.62 88.77 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.139 0.495 . . . . 0.0 110.49 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.59 -43.39 98.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.53 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.48 79.79 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.499 179.996 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.98 -44.86 87.89 Favored Glycine 0 CA--C 1.52 0.39 0 N-CA-C 110.444 -1.063 . . . . 0.0 110.444 -179.969 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.76 85.71 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.161 0.505 . . . . 0.0 110.511 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.35 -40.12 89.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.506 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.12 -40.57 89.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.5 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.19 -43.01 98.59 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.506 -179.981 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.37 90.98 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.484 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.0 57.7 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.501 -179.988 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.512 -179.982 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.25 -40.22 82.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.5 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.83 -50.04 55.95 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.52 -45.95 85.0 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.194 0.521 . . . . 0.0 110.522 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.24 78.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.459 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.27 91.12 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.511 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.72 86.97 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.619 -0.718 . . . . 0.0 110.501 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.92 -41.51 82.49 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.529 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.66 -34.17 62.65 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.467 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.08 -22.71 44.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.525 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.7 -32.57 8.82 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.519 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 115.608 -0.724 . . . . 0.0 . 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.379 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.96 81.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-O 121.111 0.482 . . . . 0.0 110.495 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.493 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -50.01 70.0 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.483 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.552 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.498 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.89 -30.16 70.24 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.574 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.77 -42.98 86.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.471 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.11 26.89 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.5 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.5 -46.59 83.58 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.516 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.04 -34.96 79.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.512 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.43 -41.17 90.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.509 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.846 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.71 -36.09 83.15 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.498 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.472 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.86 -68.45 1.68 Allowed Glycine 0 CA--C 1.519 0.339 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.3 95.03 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.131 0.491 . . . . 0.0 110.484 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.846 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.08 -48.64 68.41 Favored Glycine 0 CA--C 1.519 0.343 0 N-CA-C 110.522 -1.031 . . . . 0.0 110.522 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.99 65.09 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.095 0.474 . . . . 0.0 110.484 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.73 -45.94 84.36 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.538 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.5 89.07 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.524 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.28 -39.41 94.52 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.48 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.19 -41.29 89.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.516 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.63 97.9 Favored Glycine 0 CA--C 1.52 0.378 0 N-CA-C 110.524 -1.03 . . . . 0.0 110.524 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.9 23.13 Favored Glycine 0 CA--C 1.52 0.355 0 N-CA-C 110.529 -1.029 . . . . 0.0 110.529 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.35 -43.66 88.43 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.16 0.505 . . . . 0.0 110.489 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.53 -43.43 98.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.52 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.51 79.87 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.479 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.9 -44.83 87.5 Favored Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.546 -1.021 . . . . 0.0 110.546 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.77 85.57 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 121.197 0.522 . . . . 0.0 110.522 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.35 -40.07 89.43 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.539 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.21 -40.5 89.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.536 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.15 -43.03 98.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.55 -0.75 . . . . 0.0 110.513 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.31 91.17 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.517 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -29.97 58.47 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.505 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.32 -33.21 46.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.532 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.33 -40.17 81.68 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.467 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -49.99 56.27 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.457 -1.057 . . . . 0.0 110.457 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.57 -45.96 84.81 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.155 0.502 . . . . 0.0 110.462 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.22 78.64 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.513 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.22 91.09 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.501 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.12 -39.7 87.17 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.513 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.595 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.55 82.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.523 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.1 62.65 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.49 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.09 -22.74 44.8 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.529 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.76 -32.49 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.595 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 115.618 -0.719 . . . . 0.0 . 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.441 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.96 81.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.112 0.482 . . . . 0.0 110.494 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.489 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -50.0 70.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.526 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.656 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.02 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.535 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.53 -70.05 0.18 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.504 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.88 -30.2 70.3 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.515 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -42.96 86.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.5 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.13 26.89 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.513 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.67 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.497 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.91 79.53 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.528 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.48 -41.17 90.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.493 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.848 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.63 -36.1 83.15 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.503 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.487 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.472 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.327 0 N-CA-C 110.524 -1.03 . . . . 0.0 110.524 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.35 95.15 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.188 0.518 . . . . 0.0 110.502 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.848 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.04 -48.69 68.01 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.81 -20.01 65.14 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.134 0.492 . . . . 0.0 110.473 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -45.92 84.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.545 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.51 89.1 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.494 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.42 94.56 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.494 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.13 -41.34 89.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.504 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.65 97.93 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.504 -1.039 . . . . 0.0 110.504 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.5 -49.88 23.08 Favored Glycine 0 CA--C 1.52 0.346 0 N-CA-C 110.521 -1.032 . . . . 0.0 110.521 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.62 88.53 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 121.169 0.509 . . . . 0.0 110.512 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.59 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.512 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.49 79.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.49 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.84 87.73 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.76 85.62 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.19 0.519 . . . . 0.0 110.539 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.34 -40.1 89.47 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.547 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.59 89.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.518 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.11 -43.05 98.71 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.551 -0.749 . . . . 0.0 110.526 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.49 -45.31 91.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.517 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.02 -30.0 58.59 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.475 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.24 46.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.485 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.29 -40.19 81.87 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.477 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.0 56.26 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.97 84.81 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.15 0.5 . . . . 0.0 110.503 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.41 -47.27 78.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.479 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.26 91.07 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.488 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.04 -39.76 87.05 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.5 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.594 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.52 82.65 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.522 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.69 -34.14 62.58 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.447 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.15 -22.67 44.73 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.472 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.54 8.82 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.529 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.594 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 115.598 -0.728 . . . . 0.0 . 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.365 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.97 81.42 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.12 0.486 . . . . 0.0 110.496 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.491 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.079 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.95 70.22 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.538 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.522 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.079 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.502 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.96 -30.14 70.19 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.53 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.68 -43.02 86.72 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.497 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.17 26.6 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.519 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.58 83.61 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.491 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.86 79.4 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.539 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.13 90.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.489 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.847 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.69 -36.1 83.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.52 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.479 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.337 0 N-CA-C 110.531 -1.028 . . . . 0.0 110.531 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.31 95.17 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.165 0.507 . . . . 0.0 110.539 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.847 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.71 67.77 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.81 -19.96 65.13 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 121.148 0.499 . . . . 0.0 110.532 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.81 -45.94 84.1 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.498 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.49 88.9 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.526 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.28 -39.47 94.67 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.452 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.1 -41.31 89.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.534 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.62 97.89 Favored Glycine 0 CA--C 1.52 0.369 0 N-CA-C 110.519 -1.032 . . . . 0.0 110.519 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.85 23.13 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.43 -43.58 88.8 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.161 0.505 . . . . 0.0 110.492 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.36 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.516 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.49 79.81 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.239 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.508 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.83 87.82 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.75 85.56 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.171 0.51 . . . . 0.0 110.494 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.43 -40.04 89.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.502 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.14 -40.56 89.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.19 -42.95 98.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.529 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.57 -45.3 91.07 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.52 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.04 -29.97 58.59 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.548 -0.751 . . . . 0.0 110.499 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.23 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.507 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.23 81.93 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.613 -0.722 . . . . 0.0 110.525 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.76 -50.06 55.64 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.57 -45.94 84.89 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.187 0.518 . . . . 0.0 110.532 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.29 78.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.524 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.23 91.25 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.498 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.74 87.17 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.59 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.6 82.73 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.531 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.59 -34.13 62.79 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.55 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.11 -22.72 44.77 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.506 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.51 8.84 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.503 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.59 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.239 0 CA-C-N 115.613 -0.722 . . . . 0.0 . -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.345 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.98 81.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-O 121.116 0.484 . . . . 0.0 110.438 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.03 48.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.48 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.096 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.94 -49.99 69.97 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.552 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.633 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.1 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.521 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.096 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -70.0 0.18 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.5 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.18 70.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.507 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.75 -42.94 86.76 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.509 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.54 -46.12 27.48 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.503 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.65 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.478 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.15 -34.85 79.37 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.481 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.2 90.96 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.511 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.838 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.09 83.15 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.519 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.491 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.57 -64.38 1.2 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.5 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.87 -42.23 95.01 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.137 0.494 . . . . 0.0 110.508 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.838 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.15 -48.62 68.32 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.499 -1.04 . . . . 0.0 110.499 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -19.99 65.12 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.133 0.492 . . . . 0.0 110.498 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -46.02 83.91 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.512 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.64 -39.58 88.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.526 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.46 94.69 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.462 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.19 -41.26 88.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.521 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.7 98.0 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.517 -1.033 . . . . 0.0 110.517 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.92 23.24 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.479 -1.048 . . . . 0.0 110.479 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.62 88.72 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.103 0.477 . . . . 0.0 110.489 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.58 -43.44 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.51 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.49 79.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.493 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.92 -44.82 87.57 Favored Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.543 -1.023 . . . . 0.0 110.543 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.81 85.69 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.116 0.484 . . . . 0.0 110.499 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.3 -40.15 89.48 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.535 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.14 -40.56 89.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.531 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.01 98.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.546 -0.752 . . . . 0.0 110.534 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.49 -45.36 91.12 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.529 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.01 -29.98 58.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.477 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.39 -33.15 46.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.484 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.33 -40.22 81.67 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.46 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -49.99 56.14 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.91 85.04 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.153 0.501 . . . . 0.0 110.547 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.26 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.491 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.23 91.09 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.533 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.01 -39.76 86.94 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.507 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.57 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.53 82.54 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.496 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.67 -34.15 62.62 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.473 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.74 44.87 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.49 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.56 8.82 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.637 -0.711 . . . . 0.0 110.516 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.57 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.283 0 CA-C-N 115.613 -0.721 . . . . 0.0 . 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.419 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.146 0.498 . . . . 0.0 110.495 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.05 48.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.494 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.086 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.96 70.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.496 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.517 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.086 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.6 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.494 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.97 -30.13 70.17 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.525 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.8 -42.91 86.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.473 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.08 27.18 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.516 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.57 -46.52 83.86 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.517 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.88 79.44 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.486 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.16 90.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.473 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.834 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.64 -36.13 83.26 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.53 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.535 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.34 95.14 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.178 0.513 . . . . 0.0 110.496 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.834 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.0 -48.7 68.1 Favored Glycine 0 CA--C 1.519 0.331 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.96 65.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.163 0.506 . . . . 0.0 110.515 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.75 -46.0 84.05 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.529 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.52 88.97 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.541 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.41 94.55 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.554 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.15 -41.33 89.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.502 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.62 97.86 Favored Glycine 0 CA--C 1.52 0.379 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.43 -49.93 23.25 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.521 -1.032 . . . . 0.0 110.521 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.65 88.62 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.099 0.476 . . . . 0.0 110.464 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.53 -43.48 98.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.653 -0.703 . . . . 0.0 110.495 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.49 79.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.478 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.99 -44.8 87.92 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.58 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 121.181 0.515 . . . . 0.0 110.526 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.14 89.71 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.517 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.08 -40.59 89.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.541 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.11 -43.04 98.7 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.494 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.32 91.11 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.498 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.01 58.49 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.489 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.24 47.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.469 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.19 81.95 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.518 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.8 -50.05 55.84 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.52 -45.97 84.93 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.199 0.523 . . . . 0.0 110.503 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.49 -47.18 78.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.495 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.24 91.0 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.477 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.74 87.08 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.478 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.602 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.93 -41.52 82.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.494 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.2 62.76 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.476 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.68 44.99 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.532 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.79 -32.55 8.79 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.454 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.602 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.331 -0.238 0 CA-C-N 115.633 -0.712 . . . . 0.0 . -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.408 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.97 81.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.106 0.479 . . . . 0.0 110.505 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.06 48.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.499 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.076 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.93 -50.02 69.88 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.547 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.5 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.076 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.97 0.18 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.516 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.98 -30.13 70.16 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.552 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.485 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.5 -46.13 27.02 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.493 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.52 83.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.478 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.86 79.4 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.506 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.18 90.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.499 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.837 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.67 -36.11 83.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.528 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.506 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.31 1.22 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.43 1.68 Allowed Glycine 0 CA--C 1.519 0.337 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.8 -42.32 95.11 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.205 0.526 . . . . 0.0 110.53 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.837 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.12 -48.6 68.7 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.506 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -20.0 65.08 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.17 0.51 . . . . 0.0 110.482 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.95 84.12 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.608 -0.723 . . . . 0.0 110.491 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.56 88.93 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.517 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.43 94.56 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.48 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.15 -41.3 89.12 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.513 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.66 97.93 Favored Glycine 0 CA--C 1.52 0.387 0 N-CA-C 110.466 -1.054 . . . . 0.0 110.466 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.5 -49.86 23.21 Favored Glycine 0 CA--C 1.52 0.403 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.4 -43.6 88.64 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.166 0.508 . . . . 0.0 110.515 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.43 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.499 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.61 -37.54 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.479 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.83 87.75 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.78 85.59 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.159 0.504 . . . . 0.0 110.5 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.34 -40.14 89.59 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.528 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.55 89.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.525 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.0 98.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.489 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.28 91.25 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.511 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.03 -29.98 58.56 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.485 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.24 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.478 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.31 -40.14 81.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.498 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -50.0 56.32 Favored Glycine 0 CA--C 1.52 0.378 0 N-CA-C 110.499 -1.04 . . . . 0.0 110.499 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.9 84.97 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.167 0.508 . . . . 0.0 110.503 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.22 78.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.2 91.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.502 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.78 87.22 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.486 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.592 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.5 82.69 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.501 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.7 -34.13 62.56 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.476 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.69 44.86 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.52 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.77 -32.56 8.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.457 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.592 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.252 0 CA-C-N 115.642 -0.708 . . . . 0.0 . 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.373 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.93 81.56 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-O 121.149 0.5 . . . . 0.0 110.49 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.99 -29.98 48.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.481 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.99 70.06 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.531 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.5 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.95 0.18 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.485 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.95 -30.18 70.24 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.499 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.8 -42.93 86.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.482 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.43 -46.16 26.28 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.535 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.53 -46.58 83.67 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.508 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.93 79.59 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.511 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.17 90.86 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.483 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.843 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.69 -36.1 83.18 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.499 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.484 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.524 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.86 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.35 94.98 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.155 0.502 . . . . 0.0 110.475 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.843 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.01 -48.69 68.12 Favored Glycine 0 CA--C 1.519 0.344 0 N-CA-C 110.516 -1.034 . . . . 0.0 110.516 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.484 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -20.01 65.12 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.116 0.484 . . . . 0.0 110.471 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.72 -45.97 84.26 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.533 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.74 -39.51 88.97 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.535 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.46 94.68 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.12 -41.33 89.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.526 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.58 97.82 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.9 22.91 Favored Glycine 0 CA--C 1.52 0.358 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.62 88.52 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.178 0.513 . . . . 0.0 110.532 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.64 -43.39 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.48 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.57 80.0 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.484 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.89 -44.83 87.44 Favored Glycine 0 CA--C 1.52 0.357 0 N-CA-C 110.51 -1.036 . . . . 0.0 110.51 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.44 -39.72 85.42 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.193 0.52 . . . . 0.0 110.519 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.39 -40.11 89.7 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.483 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.11 -40.56 89.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.51 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.15 -43.05 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.55 -0.75 . . . . 0.0 110.457 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.35 91.01 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.489 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.88 -30.08 57.2 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.518 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.16 46.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.472 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.2 81.72 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.505 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -49.99 56.3 Favored Glycine 0 CA--C 1.52 0.398 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.59 -45.91 84.97 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 121.16 0.505 . . . . 0.0 110.516 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.2 78.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.529 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.25 90.95 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.473 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.02 -39.78 87.02 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.496 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.592 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.85 -41.59 82.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.531 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.62 -34.16 62.74 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.475 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.69 44.94 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.493 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.78 -32.52 8.81 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.461 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.592 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 115.621 -0.718 . . . . 0.0 . -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.355 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.96 81.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-O 121.122 0.487 . . . . 0.0 110.504 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.501 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.069 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.04 -49.96 70.3 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.5 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.642 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.08 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.528 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.069 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.494 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.18 70.26 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.527 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.66 -43.05 86.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.487 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.15 26.87 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.484 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.64 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.483 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.09 -34.92 79.57 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.488 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.23 91.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.467 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.848 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.58 -36.18 83.39 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.487 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.471 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.501 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.516 -1.034 . . . . 0.0 110.516 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.31 95.07 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.148 0.499 . . . . 0.0 110.485 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.848 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.73 67.68 Favored Glycine 0 CA--C 1.52 0.352 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -20.01 65.16 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.15 0.5 . . . . 0.0 110.503 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.98 84.13 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.499 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.77 -39.48 88.94 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.501 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.44 94.63 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.475 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.26 88.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.496 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.49 -39.63 97.89 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.512 -1.035 . . . . 0.0 110.512 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.88 23.23 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.515 -1.034 . . . . 0.0 110.515 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.63 88.72 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.112 0.482 . . . . 0.0 110.441 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.477 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.63 -37.59 80.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.475 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.9 -44.81 87.49 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.41 -39.81 85.53 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.099 0.476 . . . . 0.0 110.487 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.32 -40.15 89.58 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.516 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.61 89.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.97 98.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.546 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.55 -45.32 91.07 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.478 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.02 58.51 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.49 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.3 -33.26 46.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.478 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.3 -40.16 81.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.475 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -49.99 56.26 Favored Glycine 0 CA--C 1.52 0.385 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.97 84.69 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.18 0.514 . . . . 0.0 110.492 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.25 78.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.544 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.24 91.2 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.536 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.08 -39.77 87.23 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.477 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.598 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.81 -41.63 82.81 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.512 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.59 -34.15 62.79 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.525 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.71 44.94 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.559 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.52 8.83 Favored 'General case' 0 CA--C 1.519 -0.215 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.525 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.598 -0.728 . . . . 0.0 . 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.371 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.99 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-O 121.099 0.476 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.89 -30.05 48.35 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.5 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.094 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.95 70.15 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.536 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.527 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.094 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -70.03 0.18 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.461 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.15 70.22 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.543 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.02 86.85 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.47 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.12 26.73 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.504 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.51 83.84 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.473 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.88 79.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.526 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.21 91.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.476 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.844 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.6 -36.19 83.43 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.512 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.56 -64.36 1.21 Allowed 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.49 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.44 1.68 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.507 -1.037 . . . . 0.0 110.507 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.35 95.0 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 121.144 0.497 . . . . 0.0 110.458 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.844 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -64.97 -48.72 68.01 Favored Glycine 0 N--CA 1.461 0.315 0 N-CA-C 110.532 -1.027 . . . . 0.0 110.532 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.84 -19.99 65.11 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.151 0.501 . . . . 0.0 110.506 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.71 -46.02 84.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.516 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.54 89.1 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.479 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.18 -39.46 94.71 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.487 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.14 -41.33 89.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.512 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.52 -39.57 97.8 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.48 -1.048 . . . . 0.0 110.48 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.9 22.92 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.62 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.145 0.498 . . . . 0.0 110.515 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.54 -43.48 98.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.491 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.65 -37.49 79.79 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.239 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.51 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.79 87.76 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.47 -39.74 85.3 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.125 0.488 . . . . 0.0 110.501 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.07 89.46 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.55 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.16 -40.58 89.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.48 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.03 98.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.529 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.27 91.26 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.51 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.05 -29.96 58.59 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.455 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.35 -33.23 47.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.521 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.23 -40.16 82.13 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.545 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.89 -49.99 56.42 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.457 -1.057 . . . . 0.0 110.457 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.96 84.86 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.227 0.536 . . . . 0.0 110.518 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.44 -47.23 78.58 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.499 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.66 -44.26 90.98 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.482 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.1 -39.7 87.08 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.648 -0.706 . . . . 0.0 110.485 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.564 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.91 -41.47 82.6 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.528 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.68 -34.14 62.61 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.448 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.71 44.81 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.474 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.75 -32.51 8.82 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.5 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.564 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.283 0 CA-C-N 115.602 -0.727 . . . . 0.0 . -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.374 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.97 81.41 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.131 0.491 . . . . 0.0 110.481 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.91 -30.05 48.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.486 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.075 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.94 -50.0 69.96 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.542 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.02 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.473 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.075 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.484 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.2 70.28 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.529 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.68 -43.01 86.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.547 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.45 -46.14 26.43 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.507 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.59 83.63 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.504 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.89 79.5 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.522 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.2 91.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.477 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.66 -36.12 83.23 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.511 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.502 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.36 1.2 Allowed 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.518 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.81 -42.33 95.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.186 0.517 . . . . 0.0 110.503 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.08 -48.69 67.91 Favored Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.502 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.15 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.14 0.495 . . . . 0.0 110.499 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.81 -45.96 84.05 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.476 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.52 89.01 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.502 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.43 94.57 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.458 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.16 -41.3 89.09 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.521 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.44 -39.66 97.97 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.517 -1.033 . . . . 0.0 110.517 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.9 22.88 Favored Glycine 0 CA--C 1.521 0.42 0 N-CA-C 110.442 -1.063 . . . . 0.0 110.442 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.64 88.55 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 121.143 0.496 . . . . 0.0 110.508 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.57 -43.44 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.493 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.48 79.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.456 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.89 87.65 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.474 -1.05 . . . . 0.0 110.474 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.35 -39.77 85.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.177 0.513 . . . . 0.0 110.534 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.42 -40.05 89.61 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.481 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.17 -40.54 89.41 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.547 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.22 -42.96 98.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.539 -0.755 . . . . 0.0 110.516 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.52 -45.36 90.97 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.508 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.95 -30.02 57.87 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.525 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.18 46.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.559 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.29 -40.23 81.86 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.474 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.84 -49.97 56.28 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.64 -45.88 84.93 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-O 121.154 0.502 . . . . 0.0 110.492 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.25 78.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.479 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.59 -44.26 91.21 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.492 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.1 -39.71 87.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.639 -0.709 . . . . 0.0 110.485 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.6 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.56 82.62 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.532 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.72 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.509 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.69 44.85 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.525 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.78 -32.49 8.82 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.519 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.6 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 . 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.41 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.96 81.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.106 0.479 . . . . 0.0 110.494 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.03 48.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.491 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.08 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.98 70.13 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.484 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.519 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.08 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.63 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.466 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.88 -30.24 70.35 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.501 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.71 -42.98 86.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.523 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.12 26.58 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.56 83.65 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.487 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.83 79.31 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.497 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.12 90.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.495 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.827 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.71 -36.07 83.09 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.504 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.496 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.37 1.2 Allowed 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.489 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.81 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.81 -42.37 95.05 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.153 0.502 . . . . 0.0 110.478 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.827 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.02 -48.69 68.14 Favored Glycine 0 CA--C 1.52 0.347 0 N-CA-C 110.53 -1.028 . . . . 0.0 110.53 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.496 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.88 -19.94 65.07 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.137 0.494 . . . . 0.0 110.502 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.78 -45.96 84.09 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.493 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.76 -39.52 89.08 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.497 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.47 94.73 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.512 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.1 -41.32 89.28 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.54 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.61 97.85 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.9 22.87 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.487 -1.045 . . . . 0.0 110.487 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.36 -43.6 88.44 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.163 0.506 . . . . 0.0 110.535 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.43 98.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.467 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.62 -37.57 79.97 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.485 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.87 -44.87 87.33 Favored Glycine 0 CA--C 1.519 0.329 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.79 85.72 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.18 0.514 . . . . 0.0 110.519 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.31 -40.18 89.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.483 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.53 89.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.54 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.02 98.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.504 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.35 91.06 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.506 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.97 -29.96 58.1 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.542 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.27 47.06 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.485 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.16 81.96 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.496 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.02 56.19 Favored Glycine 0 CA--C 1.52 0.391 0 N-CA-C 110.452 -1.059 . . . . 0.0 110.452 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.93 85.0 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 121.141 0.496 . . . . 0.0 110.517 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.27 78.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.456 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.19 91.3 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.541 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.12 -39.69 87.1 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.524 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.587 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.92 -41.56 82.44 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.476 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.13 62.68 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.481 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.73 44.79 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.499 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.53 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.51 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.587 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 115.619 -0.719 . . . . 0.0 . -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.397 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.95 81.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-O 121.168 0.509 . . . . 0.0 110.481 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.06 48.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.511 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.088 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.98 70.14 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.575 -0.738 . . . . 0.0 110.482 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.637 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.492 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.088 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.53 -69.98 0.18 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.58 -0.737 . . . . 0.0 110.541 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.96 -30.16 70.21 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.529 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.472 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.51 -46.15 27.16 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.501 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.45 -46.56 83.47 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.502 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.17 -34.86 79.39 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.463 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.17 90.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.482 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.833 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.66 -36.13 83.28 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.514 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.501 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.498 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.93 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.499 -1.041 . . . . 0.0 110.499 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.3 95.08 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.098 0.475 . . . . 0.0 110.46 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.833 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.71 67.83 Favored Glycine 0 N--CA 1.461 0.336 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.501 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.89 -19.92 65.06 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 121.13 0.49 . . . . 0.0 110.512 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -45.95 84.18 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.544 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.77 -39.52 89.1 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.482 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.39 94.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.458 -179.95 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.21 -41.28 88.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.534 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.58 97.82 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.85 23.05 Favored Glycine 0 CA--C 1.52 0.38 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.62 88.72 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.116 0.484 . . . . 0.0 110.482 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.66 -43.38 98.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.479 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.51 79.83 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.535 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.86 87.74 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.453 -1.059 . . . . 0.0 110.453 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.79 85.57 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.126 0.488 . . . . 0.0 110.466 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.11 89.57 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.474 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.57 89.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.495 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.16 -42.97 98.53 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.216 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.58 -45.32 90.94 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.481 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -29.98 58.18 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.509 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.39 -33.16 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.506 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.19 81.89 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.516 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.88 -49.96 56.45 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.63 -45.91 84.82 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.162 0.506 . . . . 0.0 110.488 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.43 -47.26 78.51 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.488 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.24 91.07 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.485 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.13 -39.64 86.97 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.646 -0.706 . . . . 0.0 110.506 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.599 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.94 -41.52 82.41 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.501 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.13 62.66 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.13 -22.71 44.72 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.477 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.71 -32.53 8.84 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.502 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.599 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.283 0 CA-C-N 115.607 -0.724 . . . . 0.0 . -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.375 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.93 81.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-O 121.128 0.49 . . . . 0.0 110.512 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.97 -30.01 48.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.497 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.97 70.08 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.55 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.651 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.532 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.98 0.18 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.521 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.19 70.26 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.555 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.67 -43.03 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.517 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.43 -46.17 26.25 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.505 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.54 -46.54 83.75 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.492 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.07 -34.87 79.44 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.545 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.19 91.03 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.558 -0.747 . . . . 0.0 110.479 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.845 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.13 83.26 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.497 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.485 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.33 1.21 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.49 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.515 -1.034 . . . . 0.0 110.515 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.26 95.04 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 121.117 0.484 . . . . 0.0 110.505 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.845 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.04 -48.76 67.2 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.485 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -19.98 65.15 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.148 0.499 . . . . 0.0 110.552 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -45.98 84.14 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.518 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.81 -39.44 88.96 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.507 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.43 94.6 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.483 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.26 88.92 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.519 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.55 -39.55 97.76 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.93 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.491 -1.043 . . . . 0.0 110.491 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.57 88.67 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.16 0.505 . . . . 0.0 110.539 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.67 -43.38 98.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.459 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.56 79.99 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.448 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.86 -44.9 87.3 Favored Glycine 0 CA--C 1.52 0.348 0 N-CA-C 110.514 -1.034 . . . . 0.0 110.514 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.76 85.7 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.124 0.488 . . . . 0.0 110.507 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.11 89.49 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.543 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.11 -40.61 89.66 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.528 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.01 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.526 -0.761 . . . . 0.0 110.537 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.33 91.08 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.491 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -30.01 58.26 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.526 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.27 -33.25 46.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.542 179.93 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.14 81.77 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.495 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -50.03 56.16 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.97 84.84 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.15 0.5 . . . . 0.0 110.513 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.23 78.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.556 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.21 91.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.499 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.11 -39.67 87.03 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.494 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.601 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.89 -41.58 82.52 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.511 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.16 62.72 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.498 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.75 44.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.52 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.67 -32.56 8.84 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.524 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.601 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.256 0 CA-C-N 115.609 -0.723 . . . . 0.0 . -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.368 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -50.0 81.33 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-O 121.099 0.476 . . . . 0.0 110.449 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.89 -30.06 48.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.513 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.97 70.07 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.539 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.657 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.524 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.02 0.18 Allowed 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.534 179.937 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.13 70.2 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.514 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.77 -42.99 86.98 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.496 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.11 26.83 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.522 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.58 83.55 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.519 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.12 -34.84 79.34 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.519 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.55 -41.16 90.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.463 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.842 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.63 -36.14 83.3 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.494 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.523 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.542 -1.023 . . . . 0.0 110.542 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.86 -42.27 95.0 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.096 0.474 . . . . 0.0 110.499 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.842 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.68 68.12 Favored Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.536 -1.026 . . . . 0.0 110.536 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.476 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.96 65.09 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.123 0.487 . . . . 0.0 110.479 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -46.03 83.93 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.497 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.52 88.93 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.522 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.19 -39.46 94.7 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.532 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.11 -41.37 89.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.504 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.66 97.96 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.88 23.24 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.42 -43.59 88.74 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.164 0.507 . . . . 0.0 110.522 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.37 98.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.521 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.53 79.92 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.465 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.81 87.62 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.56 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.179 0.514 . . . . 0.0 110.52 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.41 -40.08 89.69 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.494 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.59 89.6 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.509 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.03 98.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.545 -0.752 . . . . 0.0 110.532 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.31 91.27 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.54 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.01 58.52 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.551 -0.75 . . . . 0.0 110.466 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.23 47.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.475 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.17 81.95 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.527 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.84 -50.0 56.19 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.92 84.86 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.144 0.497 . . . . 0.0 110.472 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.28 78.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.444 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.23 91.25 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.487 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.13 -39.72 87.27 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.49 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.606 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.82 -41.58 82.84 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.517 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.17 62.72 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.473 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.72 44.79 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.53 8.82 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.503 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.618 -0.719 . . . . 0.0 . -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.361 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-O 121.129 0.49 . . . . 0.0 110.531 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.03 48.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.503 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.087 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.97 70.15 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.515 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.11 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.508 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.087 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.55 -70.02 0.18 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.523 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.16 70.23 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.506 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.02 86.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.477 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.47 -46.13 26.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.527 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.49 -46.6 83.55 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.51 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.88 79.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.494 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.51 -41.12 90.75 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.507 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.09 83.16 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.485 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.456 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.44 1.68 Allowed Glycine 0 CA--C 1.52 0.352 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.3 95.16 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.177 0.513 . . . . 0.0 110.497 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.13 -48.6 68.6 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.98 65.08 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.12 0.486 . . . . 0.0 110.491 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.96 84.2 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.528 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.8 -39.49 89.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.5 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.22 -39.48 94.74 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.477 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.13 -41.32 89.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.503 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.64 97.93 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.537 -1.025 . . . . 0.0 110.537 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.87 23.25 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.528 -1.029 . . . . 0.0 110.528 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.62 88.6 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 121.162 0.506 . . . . 0.0 110.5 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.44 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.468 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.62 -37.5 79.79 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.536 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.84 87.81 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.467 -1.053 . . . . 0.0 110.467 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.42 -39.74 85.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.147 0.499 . . . . 0.0 110.518 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.16 89.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.534 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.05 -40.64 89.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.492 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.01 98.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.551 -0.75 . . . . 0.0 110.531 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.6 -45.27 91.12 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.482 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.03 58.57 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.456 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.23 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.489 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.19 81.88 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.488 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -49.98 56.36 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.96 84.75 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.14 0.495 . . . . 0.0 110.471 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.44 -47.21 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.536 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.28 91.09 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.526 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.04 -39.77 87.07 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.502 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.601 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.86 -41.52 82.73 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.558 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.16 62.72 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.505 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.71 44.83 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.477 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.51 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.639 -0.709 . . . . 0.0 110.526 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.601 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.248 0 CA-C-N 115.602 -0.726 . . . . 0.0 . 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.347 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.08 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.232 0 CA-C-O 121.148 0.499 . . . . 0.0 110.51 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.03 48.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.498 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -50.0 70.02 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.5 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.477 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.457 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.13 70.19 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.538 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.0 86.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.512 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.1 26.49 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.548 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.58 -46.52 83.89 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.495 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.88 79.43 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.494 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.16 90.86 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.504 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.824 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.65 -36.09 83.12 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.522 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.504 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.64 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.48 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.81 -68.43 1.68 Allowed Glycine 0 CA--C 1.519 0.336 0 N-CA-C 110.556 -1.018 . . . . 0.0 110.556 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.87 -42.28 94.98 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.175 0.512 . . . . 0.0 110.498 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.824 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.68 68.04 Favored Glycine 0 CA--C 1.519 0.311 0 N-CA-C 110.552 -1.019 . . . . 0.0 110.552 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.504 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -20.0 65.15 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.156 0.503 . . . . 0.0 110.503 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.94 84.16 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.491 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.76 -39.51 89.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.54 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.49 94.77 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.469 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.11 -41.35 89.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.512 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.66 97.96 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.51 -1.036 . . . . 0.0 110.51 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.94 23.1 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.36 -43.61 88.44 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.138 0.494 . . . . 0.0 110.515 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.39 98.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.482 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.72 -37.45 79.7 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.505 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.81 87.82 Favored Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.38 -39.79 85.67 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.116 0.484 . . . . 0.0 110.508 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.14 89.74 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.525 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.06 -40.61 89.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.521 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.01 98.65 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.506 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.55 -45.31 91.09 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.478 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.96 -30.01 58.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.528 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.23 46.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.526 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.26 -40.16 81.98 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.55 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.07 55.96 Favored Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.443 -1.063 . . . . 0.0 110.443 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.9 85.16 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.139 0.495 . . . . 0.0 110.509 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.51 -47.24 78.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.45 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.25 91.03 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.476 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.7 86.95 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.485 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.585 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.56 82.53 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.518 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.12 62.66 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.5 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.72 44.79 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.514 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.75 -32.53 8.82 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.5 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.585 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 115.627 -0.715 . . . . 0.0 . 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.395 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.95 81.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.139 0.495 . . . . 0.0 110.518 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.499 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.99 70.11 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.52 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.488 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.493 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.95 -30.17 70.24 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.477 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.97 86.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.513 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.14 26.53 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.529 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.53 83.83 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.451 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.87 79.41 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.499 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.48 -41.16 90.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.507 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.828 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.1 83.19 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.525 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.499 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.39 1.2 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.521 179.94 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.79 -68.46 1.67 Allowed Glycine 0 CA--C 1.519 0.336 0 N-CA-C 110.541 -1.024 . . . . 0.0 110.541 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.28 95.11 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.19 0.519 . . . . 0.0 110.534 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.828 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.77 67.12 Favored Glycine 0 N--CA 1.461 0.345 0 N-CA-C 110.463 -1.055 . . . . 0.0 110.463 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.499 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.76 -19.98 65.17 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.186 0.517 . . . . 0.0 110.539 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.94 84.15 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.511 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.47 88.96 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.496 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.41 94.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.511 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.33 89.13 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.528 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.47 -39.62 97.9 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.529 -1.028 . . . . 0.0 110.529 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.87 23.34 Favored Glycine 0 CA--C 1.519 0.325 0 N-CA-C 110.547 -1.021 . . . . 0.0 110.547 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.63 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.163 0.506 . . . . 0.0 110.47 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.478 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.46 79.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.218 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.518 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.81 87.77 Favored Glycine 0 CA--C 1.52 0.402 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.57 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-O 121.179 0.514 . . . . 0.0 110.529 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.1 89.59 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.527 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.58 89.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.523 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.01 98.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.537 -0.756 . . . . 0.0 110.532 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.27 91.28 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.539 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.02 58.58 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.498 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.21 46.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.471 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.31 -40.15 81.78 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.464 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.9 -49.95 56.59 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.65 -45.89 84.85 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.133 0.492 . . . . 0.0 110.477 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.2 78.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.507 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.24 91.14 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.523 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.69 87.01 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.493 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.604 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.93 -41.56 82.38 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.515 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.6 -34.14 62.78 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.515 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.13 -22.7 44.76 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.484 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.8 -32.45 8.83 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.481 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.604 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.617 -0.72 . . . . 0.0 . -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.519 0.326 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.96 81.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.133 0.492 . . . . 0.0 110.483 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.03 48.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.509 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -50.01 69.98 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.539 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.5 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.57 -69.98 0.18 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.525 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.87 -30.24 70.35 Favored 'General case' 0 CA--C 1.519 -0.243 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.544 179.909 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.75 -42.91 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.499 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.12 27.26 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.516 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.58 83.65 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.487 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.9 79.51 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.541 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.17 90.96 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.474 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.84 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.11 83.2 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.492 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.486 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.62 -64.39 1.2 Allowed 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.464 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.79 -68.41 1.69 Allowed Glycine 0 CA--C 1.519 0.329 0 N-CA-C 110.579 -1.009 . . . . 0.0 110.579 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.31 95.0 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.174 0.512 . . . . 0.0 110.499 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.84 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.06 -48.67 68.13 Favored Glycine 0 CA--C 1.519 0.338 0 N-CA-C 110.531 -1.027 . . . . 0.0 110.531 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.486 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.04 65.14 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.112 0.482 . . . . 0.0 110.478 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.8 -45.9 84.31 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.501 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.74 -39.56 89.13 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.498 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.22 -39.44 94.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.501 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.28 89.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.501 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.55 -39.59 97.79 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.467 -1.053 . . . . 0.0 110.467 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.86 23.13 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.505 -1.038 . . . . 0.0 110.505 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.63 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 121.164 0.507 . . . . 0.0 110.491 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.4 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.465 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.67 -37.51 79.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.461 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.99 -44.8 87.9 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.38 -39.81 85.65 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.122 0.487 . . . . 0.0 110.494 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.08 89.36 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.537 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.19 -40.55 89.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.476 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.97 98.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.521 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.59 -45.36 90.74 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.495 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.92 -29.97 57.48 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.538 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.37 -33.22 47.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.508 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.22 81.92 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -50.03 56.0 Favored Glycine 0 CA--C 1.52 0.394 0 N-CA-C 110.456 -1.058 . . . . 0.0 110.456 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.9 85.04 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.136 0.494 . . . . 0.0 110.536 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.49 -47.19 78.79 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.53 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.26 91.02 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.523 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.73 87.02 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.51 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.54 82.68 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.549 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.18 62.71 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.464 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.75 44.9 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.513 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.47 8.85 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.53 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.605 -0.725 . . . . 0.0 . -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.422 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.07 -49.96 81.44 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.132 0.491 . . . . 0.0 110.512 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.91 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.506 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.094 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.98 -49.98 70.11 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.53 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.657 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.06 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.541 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.094 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.66 -70.0 0.18 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.476 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.87 -30.2 70.31 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.55 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -42.96 86.74 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.224 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.503 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.13 26.82 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.543 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.53 -46.53 83.74 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.51 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.85 79.38 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.527 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.46 -41.21 91.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.492 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.12 83.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.558 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.48 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.501 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.47 1.66 Allowed Glycine 0 CA--C 1.519 0.344 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.3 95.16 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.163 0.506 . . . . 0.0 110.53 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.77 67.16 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.464 -1.054 . . . . 0.0 110.464 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.48 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.78 -19.96 65.16 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.171 0.51 . . . . 0.0 110.532 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.78 -45.95 84.17 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.523 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.51 88.91 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.535 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.44 94.61 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.478 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.14 -41.32 89.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.493 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.49 -39.65 97.91 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.9 23.16 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.508 -1.037 . . . . 0.0 110.508 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.6 88.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.19 0.519 . . . . 0.0 110.526 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.527 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.63 -37.54 79.91 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.49 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.82 87.76 Favored Glycine 0 CA--C 1.519 0.343 0 N-CA-C 110.532 -1.027 . . . . 0.0 110.532 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.73 85.61 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 121.164 0.506 . . . . 0.0 110.561 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.17 89.88 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.535 -0.757 . . . . 0.0 110.47 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.05 -40.57 89.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.542 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.0 98.61 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.225 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.499 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.59 -45.28 91.13 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.504 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.06 57.94 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.503 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.19 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.474 -179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.17 81.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.498 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.79 -50.01 55.95 Favored Glycine 0 CA--C 1.52 0.369 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.95 84.8 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.176 0.513 . . . . 0.0 110.498 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.24 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.493 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.66 -44.24 91.05 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.467 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.11 -39.71 87.17 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.466 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.86 -41.55 82.69 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.545 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.17 62.73 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.474 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.75 44.92 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.516 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.51 8.84 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.533 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.253 0 CA-C-N 115.595 -0.729 . . . . 0.0 . 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.358 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.08 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.223 0 CA-C-O 121.139 0.495 . . . . 0.0 110.514 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.02 48.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.494 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.088 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -50.01 70.08 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.46 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.495 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.088 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.58 -69.95 0.18 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.525 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -67.01 -30.13 70.15 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.504 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -43.0 86.85 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.503 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.1 26.56 Favored 'General case' 0 CA--C 1.519 -0.216 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.565 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.55 -46.55 83.78 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.87 79.43 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.501 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.2 91.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.486 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.831 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.56 -36.17 83.34 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.535 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.487 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.505 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.49 1.65 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.27 95.17 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 121.162 0.506 . . . . 0.0 110.532 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.831 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.11 -48.66 68.08 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.491 -1.044 . . . . 0.0 110.491 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.97 65.08 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.185 0.516 . . . . 0.0 110.514 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.94 84.27 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.518 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.83 -39.47 89.15 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.486 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.25 -39.39 94.46 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.512 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.3 89.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.492 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.59 97.85 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.92 22.8 Favored Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.59 88.5 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.145 0.497 . . . . 0.0 110.517 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.65 -43.39 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.497 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.72 -37.44 79.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.514 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -56.01 -44.81 88.02 Favored Glycine 0 CA--C 1.52 0.391 0 N-CA-C 110.487 -1.045 . . . . 0.0 110.487 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.79 85.69 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.157 0.503 . . . . 0.0 110.536 179.934 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.08 89.48 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.531 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.12 -40.58 89.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.513 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.16 -43.05 98.64 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.483 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.47 -45.37 91.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.49 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.02 -29.96 58.49 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.489 -179.927 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.22 46.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.503 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.24 81.92 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.507 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.81 -50.02 55.96 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.507 -1.037 . . . . 0.0 110.507 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.5 -46.0 84.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.151 0.501 . . . . 0.0 110.508 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.18 78.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.532 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.24 91.06 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.499 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.72 87.11 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.487 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.59 82.62 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.478 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.13 62.7 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.491 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.11 -22.76 44.72 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.47 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.5 8.84 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.668 -0.696 . . . . 0.0 110.521 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.331 -0.236 0 CA-C-N 115.617 -0.719 . . . . 0.0 . 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.357 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.92 81.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.15 0.5 . . . . 0.0 110.519 179.962 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.04 48.3 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.495 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.096 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.99 70.03 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.52 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.509 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.096 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.58 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.489 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.16 70.22 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.529 179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.79 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.479 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.5 -46.13 26.97 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.504 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.59 83.53 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.479 179.992 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.08 -34.91 79.55 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.503 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.14 90.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.507 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.823 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.67 -36.1 83.18 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.538 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.498 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.32 1.21 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.514 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.48 1.66 Allowed Glycine 0 CA--C 1.52 0.371 0 N-CA-C 110.506 -1.038 . . . . 0.0 110.506 179.962 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.75 -42.36 95.22 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.166 0.508 . . . . 0.0 110.533 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.823 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -64.99 -48.71 68.05 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.964 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.498 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -20.0 65.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.139 0.495 . . . . 0.0 110.481 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.93 84.21 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.516 179.983 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.79 -39.51 89.14 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.469 -179.994 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.25 -39.4 94.51 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.507 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.18 -41.31 89.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.494 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.43 -39.71 98.03 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.94 23.15 Favored Glycine 0 CA--C 1.52 0.399 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.57 88.54 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.161 0.505 . . . . 0.0 110.54 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.68 -43.39 98.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.494 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.6 -37.54 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.533 179.932 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.82 87.77 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.513 -1.035 . . . . 0.0 110.513 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.78 85.57 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.132 0.492 . . . . 0.0 110.501 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.3 -40.14 89.46 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.533 179.972 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.18 -40.53 89.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.515 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.03 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.556 -0.747 . . . . 0.0 110.536 179.948 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.33 91.06 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.484 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.01 57.75 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.543 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.41 -33.13 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.5 -179.965 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.34 -40.19 81.63 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.49 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.78 -50.06 55.73 Favored Glycine 0 CA--C 1.52 0.377 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.54 -45.99 84.78 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.151 0.501 . . . . 0.0 110.494 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.43 -47.23 78.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.492 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.26 90.99 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.464 -179.977 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.74 87.07 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.473 -179.971 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.584 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.85 -41.6 82.66 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.531 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.6 -34.15 62.78 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.481 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.14 -22.69 44.74 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.501 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.77 -32.5 8.82 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.521 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.584 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 115.618 -0.719 . . . . 0.0 . 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.373 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.94 81.52 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.147 0.499 . . . . 0.0 110.524 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.95 -30.01 48.19 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.493 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.95 70.23 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.52 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.646 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.535 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -69.96 0.18 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.517 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.98 -30.17 70.22 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.506 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -42.94 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.548 179.953 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.45 -46.2 26.46 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.511 179.933 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.45 -46.58 83.44 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.521 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.92 79.55 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.42 -41.19 90.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.532 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.83 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.15 83.32 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.531 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.502 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.57 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.468 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.544 -1.022 . . . . 0.0 110.544 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.37 95.11 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.166 0.508 . . . . 0.0 110.48 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.83 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.07 -48.64 68.5 Favored Glycine 0 CA--C 1.52 0.366 0 N-CA-C 110.52 -1.032 . . . . 0.0 110.52 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.502 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.82 -20.04 65.13 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.145 0.498 . . . . 0.0 110.503 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.72 -46.01 84.08 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.515 179.971 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.71 -39.53 88.88 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.546 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.17 -39.48 94.78 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.524 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.08 -41.34 89.35 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.613 -0.722 . . . . 0.0 110.528 179.954 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.63 97.88 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.89 23.21 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.59 88.7 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 121.153 0.501 . . . . 0.0 110.508 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.4 98.5 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.501 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.53 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.493 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.83 87.61 Favored Glycine 0 CA--C 1.519 0.327 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.76 85.6 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.148 0.499 . . . . 0.0 110.517 179.975 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.13 89.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.547 -0.751 . . . . 0.0 110.512 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.15 -40.56 89.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.538 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.09 -43.05 98.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.515 179.942 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.35 91.02 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.492 -179.977 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.91 -30.06 57.48 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.509 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.492 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.15 81.91 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.533 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -50.06 55.97 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.462 -1.055 . . . . 0.0 110.462 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.51 -45.92 85.16 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.19 0.519 . . . . 0.0 110.561 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.26 78.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.507 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.6 -44.27 91.15 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.485 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.73 87.02 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.644 -0.707 . . . . 0.0 110.505 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.56 82.61 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.571 -0.741 . . . . 0.0 110.485 -179.996 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.14 -22.7 44.72 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.49 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.56 8.82 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.52 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 115.609 -0.723 . . . . 0.0 . 179.968 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.389 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.98 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.119 0.485 . . . . 0.0 110.482 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.88 -30.05 48.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.519 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.98 70.06 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.547 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.646 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.507 179.955 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.57 -70.05 0.18 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.519 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.9 -30.18 70.26 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.524 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.67 -43.04 86.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.482 179.952 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.51 -46.13 27.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.513 -179.946 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.58 83.54 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.499 179.96 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.87 79.44 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.498 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.51 -41.18 90.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.476 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.84 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.1 83.17 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.58 -0.737 . . . . 0.0 110.494 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.499 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.31 1.22 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.54 179.954 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.89 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.349 0 N-CA-C 110.523 -1.031 . . . . 0.0 110.523 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.26 95.03 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.137 0.494 . . . . 0.0 110.515 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.84 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.07 -48.71 67.72 Favored Glycine 0 CA--C 1.519 0.331 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.499 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.14 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.138 0.494 . . . . 0.0 110.526 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -46.0 84.08 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.511 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.51 88.97 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.52 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.44 94.63 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.515 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.22 -41.28 88.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.486 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.59 97.82 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.505 -1.038 . . . . 0.0 110.505 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.93 22.83 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.465 -1.054 . . . . 0.0 110.465 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.59 88.5 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.139 0.495 . . . . 0.0 110.501 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.42 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.484 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.58 80.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.456 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.88 -44.88 87.39 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.478 -1.049 . . . . 0.0 110.478 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.34 -39.83 85.83 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 121.142 0.496 . . . . 0.0 110.497 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.28 -40.18 89.51 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.532 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.04 -40.66 89.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.533 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -42.97 98.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.529 -0.759 . . . . 0.0 110.506 -179.972 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.6 -45.29 91.01 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.549 -0.751 . . . . 0.0 110.483 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -30.0 58.29 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.518 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.492 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.15 81.75 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.495 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -49.99 56.26 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.59 -45.97 84.68 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.154 0.502 . . . . 0.0 110.468 -179.961 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.4 -47.24 78.43 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.508 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.68 -44.22 91.05 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.515 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.75 87.12 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.489 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.605 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.57 82.64 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.491 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.72 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.529 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.73 44.92 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.527 179.93 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.53 8.82 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.605 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 115.601 -0.727 . . . . 0.0 . -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.353 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.99 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-O 121.106 0.479 . . . . 0.0 110.472 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.04 48.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.95 70.14 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.553 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.652 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.508 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.503 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.18 70.26 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.555 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.71 -42.92 86.57 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.58 -46.07 27.85 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.525 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.55 -46.51 83.82 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.51 179.974 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.86 79.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.509 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.16 90.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.464 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.836 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.65 -36.1 83.18 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.49 -179.959 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.475 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.35 1.21 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.487 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.49 1.65 Allowed Glycine 0 CA--C 1.52 0.358 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.33 95.13 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-O 121.176 0.513 . . . . 0.0 110.519 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.836 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -64.99 -48.72 67.94 Favored Glycine 0 CA--C 1.519 0.322 0 N-CA-C 110.535 -1.026 . . . . 0.0 110.535 179.933 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.475 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -19.99 65.12 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.109 0.48 . . . . 0.0 110.484 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.73 -46.03 83.95 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.483 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.51 88.91 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.512 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.37 94.41 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.509 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.29 89.06 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.531 179.941 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.5 -39.58 97.83 Favored Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.558 -1.017 . . . . 0.0 110.558 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.97 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.987 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.43 -43.57 88.8 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.173 0.511 . . . . 0.0 110.519 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.61 -43.43 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.511 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.5 79.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.493 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.84 87.75 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.441 -1.063 . . . . 0.0 110.441 -179.952 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.42 -39.75 85.51 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.12 0.486 . . . . 0.0 110.517 -179.976 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.09 89.56 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.526 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.61 89.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.503 179.962 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.0 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.531 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.34 91.05 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.514 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.96 -30.03 58.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.495 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.27 -33.29 46.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.486 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.22 -40.25 82.12 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.492 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -49.96 56.27 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.62 -45.94 84.73 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.128 0.49 . . . . 0.0 110.473 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.25 78.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.477 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.57 -44.29 91.19 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.514 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.77 87.16 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.606 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.56 82.76 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.501 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.66 -34.14 62.66 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.51 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.73 44.91 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.531 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.55 8.82 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.505 179.996 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 115.614 -0.721 . . . . 0.0 . 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.356 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.9 81.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-O 121.165 0.507 . . . . 0.0 110.545 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.07 48.37 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.49 179.969 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.082 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.98 -49.98 70.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.479 -179.952 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.14 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.544 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.082 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.523 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.23 70.32 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.495 179.977 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.7 -42.96 86.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.508 -179.996 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.09 27.23 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.527 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.56 83.67 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.488 179.961 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.91 79.53 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.524 179.971 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.17 90.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.485 -179.991 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.65 -36.09 83.13 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.506 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.508 179.98 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.519 -1.033 . . . . 0.0 110.519 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.32 95.02 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.188 0.518 . . . . 0.0 110.47 -179.971 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.09 -48.64 68.38 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.9 -19.99 65.06 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.136 0.493 . . . . 0.0 110.443 -179.978 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.7 -46.02 84.13 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.532 179.961 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.7 -39.54 88.89 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.536 179.981 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.44 94.63 Favored 'General case' 0 CA--C 1.519 -0.224 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.548 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.07 -41.38 89.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.56 179.911 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.4 -39.68 98.03 Favored Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.537 -1.025 . . . . 0.0 110.537 179.956 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.49 -49.88 23.15 Favored Glycine 0 CA--C 1.521 0.408 0 N-CA-C 110.468 -1.053 . . . . 0.0 110.468 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.46 -43.57 88.93 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.121 0.486 . . . . 0.0 110.468 -179.942 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.67 -43.35 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.47 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.73 -37.5 79.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.468 -179.963 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.91 -44.82 87.54 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.486 -1.046 . . . . 0.0 110.486 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.43 -39.76 85.46 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.18 0.514 . . . . 0.0 110.517 -179.97 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.29 -40.17 89.5 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.558 -0.747 . . . . 0.0 110.533 179.946 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.07 -40.65 89.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.528 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.95 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.532 -0.758 . . . . 0.0 110.545 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.57 -45.35 90.87 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.477 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.93 -30.03 57.71 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.54 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.35 -33.21 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.494 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.3 -40.16 81.81 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.491 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -50.05 56.01 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.91 85.04 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.165 0.507 . . . . 0.0 110.511 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.45 -47.21 78.63 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.509 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.24 90.98 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.503 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.05 -39.73 86.99 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.516 179.963 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.605 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.63 82.69 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.493 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.14 62.75 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.495 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.12 -22.69 44.8 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.508 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.52 8.83 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.505 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.605 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.241 0 CA-C-N 115.611 -0.722 . . . . 0.0 . -179.992 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.519 0.324 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-O 121.124 0.488 . . . . 0.0 110.506 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.98 -29.97 48.02 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.468 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.02 -49.99 70.16 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.487 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.642 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.06 -47.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.518 179.965 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.508 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.21 70.28 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.506 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.66 -42.98 86.51 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 115.641 -0.708 . . . . 0.0 110.499 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.56 -46.07 27.56 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.488 -179.943 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.57 -46.48 83.9 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.517 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.87 79.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.531 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.11 90.68 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.219 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.525 179.97 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.824 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.74 -36.09 83.17 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.483 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.491 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.495 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.44 1.68 Allowed Glycine 0 CA--C 1.52 0.38 0 N-CA-C 110.529 -1.028 . . . . 0.0 110.529 179.983 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.8 -42.35 95.11 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.148 0.499 . . . . 0.0 110.512 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.824 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.65 68.55 Favored Glycine 0 CA--C 1.52 0.348 0 N-CA-C 110.534 -1.026 . . . . 0.0 110.534 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.99 65.09 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.15 0.5 . . . . 0.0 110.502 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.7 -46.05 84.01 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.529 179.953 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.55 88.9 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.528 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.18 -39.47 94.74 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.479 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.31 89.1 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.505 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.58 97.86 Favored Glycine 0 CA--C 1.52 0.357 0 N-CA-C 110.564 -1.014 . . . . 0.0 110.564 179.955 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.96 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.62 88.57 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.124 0.488 . . . . 0.0 110.466 -179.986 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.41 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.479 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.53 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.432 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.94 -44.82 87.67 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.482 -1.047 . . . . 0.0 110.482 -179.965 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.43 -39.77 85.47 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.167 0.508 . . . . 0.0 110.513 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.32 -40.14 89.52 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.533 179.947 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.15 -40.56 89.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.06 98.7 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.502 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.54 -45.31 91.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.496 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.02 57.78 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.553 179.96 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.24 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.492 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.17 81.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.487 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -49.97 56.42 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 -179.973 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.92 84.88 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.149 0.5 . . . . 0.0 110.521 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.51 -47.23 78.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.481 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.24 91.14 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.527 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.03 -39.74 86.94 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.52 179.95 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.586 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.58 82.47 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.479 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.17 62.76 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.489 -179.983 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.74 44.92 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.512 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.57 8.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.54 179.978 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.586 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 115.607 -0.724 . . . . 0.0 . 179.97 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.353 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.97 81.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-O 121.125 0.488 . . . . 0.0 110.482 179.995 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.02 48.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.03 -49.96 70.25 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.481 -179.968 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.08 -47.08 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.529 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.513 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.9 -30.19 70.28 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.529 179.929 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.97 86.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.467 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.14 26.79 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.516 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.54 -46.55 83.76 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.47 -179.971 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.09 -34.91 79.54 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.515 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.16 90.87 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.504 -179.975 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . 0.831 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.6 -36.18 83.4 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.484 -179.994 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.506 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.31 1.22 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.491 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.9 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.36 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.97 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.28 95.17 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.116 0.484 . . . . 0.0 110.518 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 17' ' ' GLY . . . . . 0.831 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.71 67.74 Favored Glycine 0 CA--C 1.519 0.326 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 179.966 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.506 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.14 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.114 0.483 . . . . 0.0 110.484 -179.993 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.8 -45.99 83.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.492 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.57 88.96 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.501 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.19 -39.45 94.69 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.498 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.3 89.07 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.63 -0.713 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.64 97.92 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.508 -1.037 . . . . 0.0 110.508 179.989 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.86 23.17 Favored Glycine 0 CA--C 1.52 0.404 0 N-CA-C 110.483 -1.047 . . . . 0.0 110.483 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.42 -43.62 88.77 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.139 0.495 . . . . 0.0 110.49 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.59 -43.39 98.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.53 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.48 79.79 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.499 179.996 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.98 -44.86 87.89 Favored Glycine 0 CA--C 1.52 0.39 0 N-CA-C 110.444 -1.063 . . . . 0.0 110.444 -179.969 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.76 85.71 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.161 0.505 . . . . 0.0 110.511 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.35 -40.12 89.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.506 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.12 -40.57 89.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.5 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.19 -43.01 98.59 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.506 -179.981 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.37 90.98 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.484 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.0 57.7 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.501 -179.988 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.512 -179.982 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.25 -40.22 82.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.5 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.83 -50.04 55.95 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.52 -45.95 85.0 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.194 0.521 . . . . 0.0 110.522 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.24 78.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.459 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.27 91.12 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.511 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.72 86.97 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.619 -0.718 . . . . 0.0 110.501 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.92 -41.51 82.49 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.529 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.66 -34.17 62.65 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.467 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.08 -22.71 44.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.525 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.7 -32.57 8.82 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.519 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 115.608 -0.724 . . . . 0.0 . 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.379 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.96 81.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-O 121.111 0.482 . . . . 0.0 110.495 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.493 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -50.01 70.0 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.483 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.552 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.498 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.89 -30.16 70.24 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.574 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.77 -42.98 86.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.471 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.11 26.89 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.5 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.5 -46.59 83.58 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.516 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.04 -34.96 79.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.512 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.43 -41.17 90.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.509 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.846 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.71 -36.09 83.15 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.498 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.472 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.86 -68.45 1.68 Allowed Glycine 0 CA--C 1.519 0.339 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.3 95.03 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.131 0.491 . . . . 0.0 110.484 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.846 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.08 -48.64 68.41 Favored Glycine 0 CA--C 1.519 0.343 0 N-CA-C 110.522 -1.031 . . . . 0.0 110.522 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.99 65.09 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.095 0.474 . . . . 0.0 110.484 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.73 -45.94 84.36 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.538 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.5 89.07 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.524 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.28 -39.41 94.52 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.48 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.19 -41.29 89.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.516 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.63 97.9 Favored Glycine 0 CA--C 1.52 0.378 0 N-CA-C 110.524 -1.03 . . . . 0.0 110.524 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.9 23.13 Favored Glycine 0 CA--C 1.52 0.355 0 N-CA-C 110.529 -1.029 . . . . 0.0 110.529 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.35 -43.66 88.43 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.16 0.505 . . . . 0.0 110.489 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.53 -43.43 98.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.52 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.51 79.87 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.479 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.9 -44.83 87.5 Favored Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.546 -1.021 . . . . 0.0 110.546 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.77 85.57 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 121.197 0.522 . . . . 0.0 110.522 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.35 -40.07 89.43 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.539 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.21 -40.5 89.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.536 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.15 -43.03 98.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.55 -0.75 . . . . 0.0 110.513 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.31 91.17 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.517 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -29.97 58.47 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.505 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.32 -33.21 46.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.532 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.33 -40.17 81.68 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.467 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -49.99 56.27 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.457 -1.057 . . . . 0.0 110.457 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.57 -45.96 84.81 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.155 0.502 . . . . 0.0 110.462 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.22 78.64 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.513 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.22 91.09 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.501 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.12 -39.7 87.17 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.513 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.595 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.55 82.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.523 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.1 62.65 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.49 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.09 -22.74 44.8 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.529 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.76 -32.49 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.595 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 115.618 -0.719 . . . . 0.0 . 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.441 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.96 81.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.112 0.482 . . . . 0.0 110.494 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.489 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -50.0 70.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.526 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.656 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.02 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.535 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.53 -70.05 0.18 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.504 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.88 -30.2 70.3 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.515 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -42.96 86.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.5 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.13 26.89 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.513 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.67 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.497 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.91 79.53 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.528 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.48 -41.17 90.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.493 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.848 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.63 -36.1 83.15 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.503 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.487 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.472 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.327 0 N-CA-C 110.524 -1.03 . . . . 0.0 110.524 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.35 95.15 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.188 0.518 . . . . 0.0 110.502 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.848 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.04 -48.69 68.01 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.81 -20.01 65.14 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.134 0.492 . . . . 0.0 110.473 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -45.92 84.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.545 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.51 89.1 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.494 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.42 94.56 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.494 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.13 -41.34 89.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.504 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.65 97.93 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.504 -1.039 . . . . 0.0 110.504 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.5 -49.88 23.08 Favored Glycine 0 CA--C 1.52 0.346 0 N-CA-C 110.521 -1.032 . . . . 0.0 110.521 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.62 88.53 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 121.169 0.509 . . . . 0.0 110.512 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.59 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.512 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.49 79.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.49 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.84 87.73 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.76 85.62 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.19 0.519 . . . . 0.0 110.539 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.34 -40.1 89.47 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.547 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.59 89.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.518 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.11 -43.05 98.71 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.551 -0.749 . . . . 0.0 110.526 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.49 -45.31 91.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.517 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.02 -30.0 58.59 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.475 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.24 46.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.485 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.29 -40.19 81.87 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.477 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.0 56.26 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.97 84.81 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.15 0.5 . . . . 0.0 110.503 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.41 -47.27 78.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.479 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.26 91.07 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.488 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.04 -39.76 87.05 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.5 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.594 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.52 82.65 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.522 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.69 -34.14 62.58 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.447 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.15 -22.67 44.73 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.472 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.54 8.82 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.529 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.594 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 115.598 -0.728 . . . . 0.0 . 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.365 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.97 81.42 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.12 0.486 . . . . 0.0 110.496 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.491 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.079 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.95 70.22 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.538 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.522 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.079 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.502 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.96 -30.14 70.19 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.53 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.68 -43.02 86.72 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.497 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.17 26.6 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.519 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.58 83.61 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.491 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.86 79.4 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.539 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.13 90.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.489 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.847 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.69 -36.1 83.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.52 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.479 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.337 0 N-CA-C 110.531 -1.028 . . . . 0.0 110.531 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.31 95.17 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.165 0.507 . . . . 0.0 110.539 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.847 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.71 67.77 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.81 -19.96 65.13 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 121.148 0.499 . . . . 0.0 110.532 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.81 -45.94 84.1 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.498 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.49 88.9 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.526 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.28 -39.47 94.67 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.452 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.1 -41.31 89.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.534 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.62 97.89 Favored Glycine 0 CA--C 1.52 0.369 0 N-CA-C 110.519 -1.032 . . . . 0.0 110.519 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.85 23.13 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.43 -43.58 88.8 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.161 0.505 . . . . 0.0 110.492 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.36 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.516 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.49 79.81 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.239 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.508 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.83 87.82 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.75 85.56 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.171 0.51 . . . . 0.0 110.494 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.43 -40.04 89.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.502 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.14 -40.56 89.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.19 -42.95 98.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.529 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.57 -45.3 91.07 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.52 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.04 -29.97 58.59 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.548 -0.751 . . . . 0.0 110.499 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.23 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.507 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.23 81.93 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.613 -0.722 . . . . 0.0 110.525 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.76 -50.06 55.64 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.57 -45.94 84.89 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.187 0.518 . . . . 0.0 110.532 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.29 78.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.524 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.23 91.25 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.498 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.74 87.17 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.59 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.6 82.73 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.531 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.59 -34.13 62.79 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.55 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.11 -22.72 44.77 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.506 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.51 8.84 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.503 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.59 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.239 0 CA-C-N 115.613 -0.722 . . . . 0.0 . -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.345 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.98 81.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-O 121.116 0.484 . . . . 0.0 110.438 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.03 48.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.48 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.096 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.94 -49.99 69.97 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.552 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.633 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.1 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.521 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.096 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -70.0 0.18 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.5 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.18 70.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.507 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.75 -42.94 86.76 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.509 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.54 -46.12 27.48 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.503 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.65 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.478 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.15 -34.85 79.37 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.481 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.2 90.96 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.511 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.838 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.09 83.15 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.519 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.491 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.57 -64.38 1.2 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.5 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.87 -42.23 95.01 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.137 0.494 . . . . 0.0 110.508 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.838 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.15 -48.62 68.32 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.499 -1.04 . . . . 0.0 110.499 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -19.99 65.12 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.133 0.492 . . . . 0.0 110.498 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -46.02 83.91 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.512 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.64 -39.58 88.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.526 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.46 94.69 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.462 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.19 -41.26 88.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.521 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.7 98.0 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.517 -1.033 . . . . 0.0 110.517 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.92 23.24 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.479 -1.048 . . . . 0.0 110.479 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.62 88.72 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.103 0.477 . . . . 0.0 110.489 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.58 -43.44 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.51 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.49 79.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.493 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.92 -44.82 87.57 Favored Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.543 -1.023 . . . . 0.0 110.543 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.81 85.69 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.116 0.484 . . . . 0.0 110.499 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.3 -40.15 89.48 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.535 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.14 -40.56 89.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.531 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.01 98.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.546 -0.752 . . . . 0.0 110.534 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.49 -45.36 91.12 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.529 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.01 -29.98 58.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.477 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.39 -33.15 46.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.484 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.33 -40.22 81.67 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.46 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -49.99 56.14 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.91 85.04 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.153 0.501 . . . . 0.0 110.547 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.26 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.491 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.23 91.09 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.533 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.01 -39.76 86.94 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.507 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.57 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.53 82.54 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.496 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.67 -34.15 62.62 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.473 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.74 44.87 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.49 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.56 8.82 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.637 -0.711 . . . . 0.0 110.516 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.57 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.283 0 CA-C-N 115.613 -0.721 . . . . 0.0 . 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.419 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.146 0.498 . . . . 0.0 110.495 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.05 48.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.494 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.086 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.96 70.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.496 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.517 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.086 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.6 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.494 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.97 -30.13 70.17 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.525 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.8 -42.91 86.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.473 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.08 27.18 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.516 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.57 -46.52 83.86 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.517 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.88 79.44 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.486 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.16 90.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.473 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.834 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.64 -36.13 83.26 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.53 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.535 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.78 -42.34 95.14 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.178 0.513 . . . . 0.0 110.496 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.834 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.0 -48.7 68.1 Favored Glycine 0 CA--C 1.519 0.331 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.96 65.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.163 0.506 . . . . 0.0 110.515 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.75 -46.0 84.05 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.529 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.52 88.97 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.541 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -39.41 94.55 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.554 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.15 -41.33 89.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.502 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.62 97.86 Favored Glycine 0 CA--C 1.52 0.379 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.43 -49.93 23.25 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.521 -1.032 . . . . 0.0 110.521 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.65 88.62 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.099 0.476 . . . . 0.0 110.464 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.53 -43.48 98.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.653 -0.703 . . . . 0.0 110.495 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.49 79.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.478 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.99 -44.8 87.92 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.58 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 121.181 0.515 . . . . 0.0 110.526 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.14 89.71 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.517 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.08 -40.59 89.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.541 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.11 -43.04 98.7 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.494 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.32 91.11 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.498 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.01 58.49 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.489 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.24 47.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.469 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.19 81.95 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.518 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.8 -50.05 55.84 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.52 -45.97 84.93 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.199 0.523 . . . . 0.0 110.503 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.49 -47.18 78.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.495 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.24 91.0 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.477 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.74 87.08 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.478 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.602 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.93 -41.52 82.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.494 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.2 62.76 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.476 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.68 44.99 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.532 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.79 -32.55 8.79 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.454 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.602 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.331 -0.238 0 CA-C-N 115.633 -0.712 . . . . 0.0 . -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.408 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.97 81.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.106 0.479 . . . . 0.0 110.505 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.06 48.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.499 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.076 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.93 -50.02 69.88 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.547 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.5 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.076 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.97 0.18 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.516 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.98 -30.13 70.16 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.552 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.485 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.5 -46.13 27.02 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.493 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.52 83.85 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.478 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.86 79.4 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.506 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.18 90.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.499 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.837 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.67 -36.11 83.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.528 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.506 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.31 1.22 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.43 1.68 Allowed Glycine 0 CA--C 1.519 0.337 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.8 -42.32 95.11 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.205 0.526 . . . . 0.0 110.53 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.837 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.12 -48.6 68.7 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.506 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -20.0 65.08 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.17 0.51 . . . . 0.0 110.482 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.95 84.12 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.608 -0.723 . . . . 0.0 110.491 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.56 88.93 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.517 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.43 94.56 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.48 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.15 -41.3 89.12 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.513 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.66 97.93 Favored Glycine 0 CA--C 1.52 0.387 0 N-CA-C 110.466 -1.054 . . . . 0.0 110.466 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.5 -49.86 23.21 Favored Glycine 0 CA--C 1.52 0.403 0 N-CA-C 110.494 -1.042 . . . . 0.0 110.494 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.4 -43.6 88.64 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.166 0.508 . . . . 0.0 110.515 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.43 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.499 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.61 -37.54 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.479 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.83 87.75 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.78 85.59 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.159 0.504 . . . . 0.0 110.5 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.34 -40.14 89.59 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.528 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.55 89.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.525 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.0 98.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.489 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.28 91.25 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.511 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.03 -29.98 58.56 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.485 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.24 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.478 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.31 -40.14 81.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.498 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -50.0 56.32 Favored Glycine 0 CA--C 1.52 0.378 0 N-CA-C 110.499 -1.04 . . . . 0.0 110.499 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.9 84.97 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.167 0.508 . . . . 0.0 110.503 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.22 78.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.2 91.19 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.502 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.78 87.22 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.486 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.592 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.5 82.69 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.501 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.7 -34.13 62.56 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.476 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.69 44.86 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.52 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.77 -32.56 8.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.457 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.592 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.252 0 CA-C-N 115.642 -0.708 . . . . 0.0 . 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.373 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.93 81.56 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-O 121.149 0.5 . . . . 0.0 110.49 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.99 -29.98 48.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.481 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.99 70.06 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.531 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.5 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.95 0.18 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.485 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.454 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.95 -30.18 70.24 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.499 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.8 -42.93 86.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.482 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.43 -46.16 26.28 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.535 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.53 -46.58 83.67 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.508 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.93 79.59 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.511 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.17 90.86 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.483 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.843 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.69 -36.1 83.18 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.499 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.484 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.524 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.86 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.35 94.98 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.155 0.502 . . . . 0.0 110.475 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.843 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.01 -48.69 68.12 Favored Glycine 0 CA--C 1.519 0.344 0 N-CA-C 110.516 -1.034 . . . . 0.0 110.516 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.484 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -20.01 65.12 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.116 0.484 . . . . 0.0 110.471 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.72 -45.97 84.26 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.533 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.74 -39.51 88.97 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.535 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.46 94.68 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.12 -41.33 89.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.526 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.58 97.82 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.9 22.91 Favored Glycine 0 CA--C 1.52 0.358 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.62 88.52 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.178 0.513 . . . . 0.0 110.532 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.64 -43.39 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.48 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.57 80.0 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.484 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.89 -44.83 87.44 Favored Glycine 0 CA--C 1.52 0.357 0 N-CA-C 110.51 -1.036 . . . . 0.0 110.51 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.44 -39.72 85.42 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.193 0.52 . . . . 0.0 110.519 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.39 -40.11 89.7 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.483 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.11 -40.56 89.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.51 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.15 -43.05 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.55 -0.75 . . . . 0.0 110.457 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.35 91.01 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.489 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.88 -30.08 57.2 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.518 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.16 46.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.472 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.2 81.72 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.505 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -49.99 56.3 Favored Glycine 0 CA--C 1.52 0.398 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.59 -45.91 84.97 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 121.16 0.505 . . . . 0.0 110.516 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.2 78.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.529 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.25 90.95 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.473 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.02 -39.78 87.02 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.496 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.592 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.85 -41.59 82.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.531 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.62 -34.16 62.74 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.475 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.69 44.94 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.493 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.78 -32.52 8.81 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.461 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.592 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 115.621 -0.718 . . . . 0.0 . -179.942 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.355 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.96 81.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-O 121.122 0.487 . . . . 0.0 110.504 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.501 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.069 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.04 -49.96 70.3 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.5 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.642 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.08 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.528 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.069 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.494 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.18 70.26 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.527 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.66 -43.05 86.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.487 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.15 26.87 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.484 -179.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.55 83.64 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.483 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.09 -34.92 79.57 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.488 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.23 91.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.467 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.848 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.58 -36.18 83.39 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.487 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.471 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.501 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.345 0 N-CA-C 110.516 -1.034 . . . . 0.0 110.516 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.31 95.07 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.148 0.499 . . . . 0.0 110.485 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.848 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.73 67.68 Favored Glycine 0 CA--C 1.52 0.352 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -20.01 65.16 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.15 0.5 . . . . 0.0 110.503 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.98 84.13 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.499 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.77 -39.48 88.94 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.501 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.44 94.63 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.475 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.26 88.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.496 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.49 -39.63 97.89 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.512 -1.035 . . . . 0.0 110.512 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.88 23.23 Favored Glycine 0 CA--C 1.52 0.367 0 N-CA-C 110.515 -1.034 . . . . 0.0 110.515 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.63 88.72 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.112 0.482 . . . . 0.0 110.441 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.477 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.63 -37.59 80.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.475 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.9 -44.81 87.49 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.41 -39.81 85.53 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.099 0.476 . . . . 0.0 110.487 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.32 -40.15 89.58 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.516 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.61 89.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.503 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.97 98.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.546 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.55 -45.32 91.07 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.478 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.02 58.51 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.49 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.3 -33.26 46.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.478 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.3 -40.16 81.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.475 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -49.99 56.26 Favored Glycine 0 CA--C 1.52 0.385 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.97 84.69 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.18 0.514 . . . . 0.0 110.492 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.25 78.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.544 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.24 91.2 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.536 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.08 -39.77 87.23 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.477 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.598 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.81 -41.63 82.81 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.512 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.59 -34.15 62.79 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.525 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.71 44.94 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.559 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.52 8.83 Favored 'General case' 0 CA--C 1.519 -0.215 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.525 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.598 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.598 -0.728 . . . . 0.0 . 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.371 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.99 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-O 121.099 0.476 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.89 -30.05 48.35 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.5 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.094 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.95 70.15 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.536 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.527 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.094 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -70.03 0.18 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.461 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.15 70.22 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.543 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.02 86.85 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.47 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.12 26.73 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.504 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.51 83.84 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.473 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.88 79.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.526 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.47 -41.21 91.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.476 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.844 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.6 -36.19 83.43 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.512 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.56 -64.36 1.21 Allowed 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.49 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.44 1.68 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.507 -1.037 . . . . 0.0 110.507 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.35 95.0 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-O 121.144 0.497 . . . . 0.0 110.458 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.844 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -64.97 -48.72 68.01 Favored Glycine 0 N--CA 1.461 0.315 0 N-CA-C 110.532 -1.027 . . . . 0.0 110.532 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.84 -19.99 65.11 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.151 0.501 . . . . 0.0 110.506 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.71 -46.02 84.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.516 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.54 89.1 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.479 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.18 -39.46 94.71 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.487 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.14 -41.33 89.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.512 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.52 -39.57 97.8 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.48 -1.048 . . . . 0.0 110.48 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.9 22.92 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.62 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.145 0.498 . . . . 0.0 110.515 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.54 -43.48 98.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.491 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.65 -37.49 79.79 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.239 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.51 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.79 87.76 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.47 -39.74 85.3 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.125 0.488 . . . . 0.0 110.501 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.07 89.46 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.55 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.16 -40.58 89.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.48 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.03 98.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.529 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.27 91.26 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.51 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.05 -29.96 58.59 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.455 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.35 -33.23 47.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.521 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.23 -40.16 82.13 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.545 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.89 -49.99 56.42 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.457 -1.057 . . . . 0.0 110.457 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.96 84.86 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.227 0.536 . . . . 0.0 110.518 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.44 -47.23 78.58 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.499 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.66 -44.26 90.98 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.482 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.1 -39.7 87.08 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.648 -0.706 . . . . 0.0 110.485 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.564 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.91 -41.47 82.6 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.528 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.68 -34.14 62.61 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.448 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.71 44.81 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.474 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.75 -32.51 8.82 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.5 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.564 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.283 0 CA-C-N 115.602 -0.727 . . . . 0.0 . -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.374 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.97 81.41 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.131 0.491 . . . . 0.0 110.481 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.91 -30.05 48.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.486 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.075 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.94 -50.0 69.96 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.542 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.02 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.473 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.075 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.484 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.453 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.2 70.28 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.529 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.68 -43.01 86.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.547 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.45 -46.14 26.43 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.507 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.59 83.63 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.504 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.89 79.5 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.522 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.2 91.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.477 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.66 -36.12 83.23 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.511 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.502 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.36 1.2 Allowed 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.518 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.5 -1.04 . . . . 0.0 110.5 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.81 -42.33 95.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.186 0.517 . . . . 0.0 110.503 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.08 -48.69 67.91 Favored Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.511 -1.036 . . . . 0.0 110.511 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.502 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.15 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.14 0.495 . . . . 0.0 110.499 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.81 -45.96 84.05 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.476 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.52 89.01 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.502 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.43 94.57 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.458 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.16 -41.3 89.09 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.521 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.44 -39.66 97.97 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.517 -1.033 . . . . 0.0 110.517 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.9 22.88 Favored Glycine 0 CA--C 1.521 0.42 0 N-CA-C 110.442 -1.063 . . . . 0.0 110.442 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.64 88.55 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 121.143 0.496 . . . . 0.0 110.508 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.57 -43.44 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.493 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.48 79.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.456 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.89 87.65 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.474 -1.05 . . . . 0.0 110.474 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.35 -39.77 85.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.177 0.513 . . . . 0.0 110.534 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.42 -40.05 89.61 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.481 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.17 -40.54 89.41 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.547 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.22 -42.96 98.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.539 -0.755 . . . . 0.0 110.516 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.52 -45.36 90.97 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.508 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.95 -30.02 57.87 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.525 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.18 46.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.559 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.29 -40.23 81.86 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.474 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.84 -49.97 56.28 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.64 -45.88 84.93 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-O 121.154 0.502 . . . . 0.0 110.492 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.25 78.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.479 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.59 -44.26 91.21 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.492 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.1 -39.71 87.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.639 -0.709 . . . . 0.0 110.485 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.6 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.56 82.62 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.532 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.72 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.509 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.69 44.85 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.525 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.78 -32.49 8.82 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.519 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.6 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 115.6 -0.727 . . . . 0.0 . 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.41 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.96 81.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.106 0.479 . . . . 0.0 110.494 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.03 48.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.491 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.08 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.98 70.13 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.484 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.519 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.08 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.63 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.466 -179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.88 -30.24 70.35 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.501 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.71 -42.98 86.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.523 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.12 26.58 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.51 -46.56 83.65 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.487 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.83 79.31 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.497 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.12 90.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.495 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.827 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.71 -36.07 83.09 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.504 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.496 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.37 1.2 Allowed 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.489 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.81 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.81 -42.37 95.05 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.153 0.502 . . . . 0.0 110.478 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.827 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.02 -48.69 68.14 Favored Glycine 0 CA--C 1.52 0.347 0 N-CA-C 110.53 -1.028 . . . . 0.0 110.53 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.496 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.88 -19.94 65.07 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.137 0.494 . . . . 0.0 110.502 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.78 -45.96 84.09 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.493 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.76 -39.52 89.08 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.497 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.47 94.73 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.584 -0.735 . . . . 0.0 110.512 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.1 -41.32 89.28 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.54 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.61 97.85 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.9 22.87 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.487 -1.045 . . . . 0.0 110.487 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.36 -43.6 88.44 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.163 0.506 . . . . 0.0 110.535 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.43 98.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.467 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.62 -37.57 79.97 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.485 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.87 -44.87 87.33 Favored Glycine 0 CA--C 1.519 0.329 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.79 85.72 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.18 0.514 . . . . 0.0 110.519 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.31 -40.18 89.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.483 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.53 89.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.54 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.02 98.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.504 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.35 91.06 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.506 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.97 -29.96 58.1 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.542 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.27 47.06 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.485 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.16 81.96 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.496 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.02 56.19 Favored Glycine 0 CA--C 1.52 0.391 0 N-CA-C 110.452 -1.059 . . . . 0.0 110.452 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.93 85.0 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 121.141 0.496 . . . . 0.0 110.517 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.27 78.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.456 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.19 91.3 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.541 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.12 -39.69 87.1 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.524 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.587 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.92 -41.56 82.44 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.476 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.13 62.68 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.481 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.73 44.79 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.499 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.53 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.635 -0.711 . . . . 0.0 110.51 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.587 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 115.619 -0.719 . . . . 0.0 . -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.397 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.95 81.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-O 121.168 0.509 . . . . 0.0 110.481 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.06 48.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.511 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.088 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.98 70.14 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.575 -0.738 . . . . 0.0 110.482 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.637 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.492 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.088 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.53 -69.98 0.18 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.58 -0.737 . . . . 0.0 110.541 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.96 -30.16 70.21 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.529 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.472 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.51 -46.15 27.16 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.501 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.45 -46.56 83.47 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.502 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.17 -34.86 79.39 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.463 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.17 90.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.482 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.833 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.66 -36.13 83.28 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.514 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.501 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.498 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.93 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.499 -1.041 . . . . 0.0 110.499 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.3 95.08 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.098 0.475 . . . . 0.0 110.46 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.833 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.71 67.83 Favored Glycine 0 N--CA 1.461 0.336 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.501 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.89 -19.92 65.06 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 121.13 0.49 . . . . 0.0 110.512 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.77 -45.95 84.18 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.544 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.77 -39.52 89.1 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.482 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.39 94.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.458 -179.95 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.21 -41.28 88.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.534 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.58 97.82 Favored Glycine 0 CA--C 1.52 0.389 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.53 -49.85 23.05 Favored Glycine 0 CA--C 1.52 0.38 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.62 88.72 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.116 0.484 . . . . 0.0 110.482 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.66 -43.38 98.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.479 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.51 79.83 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.535 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.86 87.74 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.453 -1.059 . . . . 0.0 110.453 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.79 85.57 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.126 0.488 . . . . 0.0 110.466 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.11 89.57 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.474 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.57 89.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.495 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.16 -42.97 98.53 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.216 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.58 -45.32 90.94 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.481 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -29.98 58.18 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.509 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.39 -33.16 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.506 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.19 81.89 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.516 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.88 -49.96 56.45 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.63 -45.91 84.82 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.162 0.506 . . . . 0.0 110.488 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.43 -47.26 78.51 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.488 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.24 91.07 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.485 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.13 -39.64 86.97 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.646 -0.706 . . . . 0.0 110.506 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.599 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.94 -41.52 82.41 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.501 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.13 62.66 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.13 -22.71 44.72 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.477 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.71 -32.53 8.84 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.502 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.599 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.329 -0.283 0 CA-C-N 115.607 -0.724 . . . . 0.0 . -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.375 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.93 81.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-O 121.128 0.49 . . . . 0.0 110.512 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.97 -30.01 48.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.497 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.97 70.08 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.55 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.651 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.532 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.61 -69.98 0.18 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.521 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.19 70.26 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.555 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.67 -43.03 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.517 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.43 -46.17 26.25 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.505 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.54 -46.54 83.75 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.492 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.07 -34.87 79.44 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.545 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.19 91.03 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.558 -0.747 . . . . 0.0 110.479 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.845 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.13 83.26 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.497 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.485 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.33 1.21 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.49 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.45 1.67 Allowed Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.515 -1.034 . . . . 0.0 110.515 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.26 95.04 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 121.117 0.484 . . . . 0.0 110.505 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.845 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.04 -48.76 67.2 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.485 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -19.98 65.15 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.148 0.499 . . . . 0.0 110.552 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -45.98 84.14 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.518 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.81 -39.44 88.96 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.507 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.24 -39.43 94.6 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.483 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.26 88.92 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.519 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.55 -39.55 97.76 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.93 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.491 -1.043 . . . . 0.0 110.491 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.57 88.67 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.16 0.505 . . . . 0.0 110.539 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.67 -43.38 98.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.459 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.56 79.99 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.448 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.86 -44.9 87.3 Favored Glycine 0 CA--C 1.52 0.348 0 N-CA-C 110.514 -1.034 . . . . 0.0 110.514 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.76 85.7 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.124 0.488 . . . . 0.0 110.507 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.11 89.49 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.543 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.11 -40.61 89.66 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.528 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.01 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.526 -0.761 . . . . 0.0 110.537 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.33 91.08 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.491 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -30.01 58.26 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.526 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.27 -33.25 46.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.542 179.93 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.14 81.77 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.495 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -50.03 56.16 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.97 84.84 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 121.15 0.5 . . . . 0.0 110.513 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.39 -47.23 78.4 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.556 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.21 91.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.499 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.11 -39.67 87.03 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.494 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.601 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.89 -41.58 82.52 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.511 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.16 62.72 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.498 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.07 -22.75 44.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.52 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.67 -32.56 8.84 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.524 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.601 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.256 0 CA-C-N 115.609 -0.723 . . . . 0.0 . -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.368 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -50.0 81.33 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-O 121.099 0.476 . . . . 0.0 110.449 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.89 -30.06 48.38 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.513 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -49.97 70.07 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.539 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.657 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.13 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.524 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.02 0.18 Allowed 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.534 179.937 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.92 -30.13 70.2 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.514 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.77 -42.99 86.98 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.496 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.49 -46.11 26.83 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.522 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.58 83.55 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.519 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.12 -34.84 79.34 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.519 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.55 -41.16 90.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.463 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.842 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.63 -36.14 83.3 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.494 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.523 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.542 -1.023 . . . . 0.0 110.542 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.86 -42.27 95.0 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.096 0.474 . . . . 0.0 110.499 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.842 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.68 68.12 Favored Glycine 0 CA--C 1.519 0.333 0 N-CA-C 110.536 -1.026 . . . . 0.0 110.536 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.476 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.96 65.09 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.123 0.487 . . . . 0.0 110.479 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -46.03 83.93 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.497 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.52 88.93 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.522 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.19 -39.46 94.7 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.532 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.11 -41.37 89.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.504 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.66 97.96 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.527 -1.029 . . . . 0.0 110.527 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.88 23.24 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.42 -43.59 88.74 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.164 0.507 . . . . 0.0 110.522 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.37 98.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.521 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.53 79.92 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.465 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.81 87.62 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.497 -1.041 . . . . 0.0 110.497 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.56 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.179 0.514 . . . . 0.0 110.52 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.41 -40.08 89.69 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.549 -0.75 . . . . 0.0 110.494 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.59 89.6 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.509 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.03 98.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.545 -0.752 . . . . 0.0 110.532 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.31 91.27 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.54 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.01 58.52 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.551 -0.75 . . . . 0.0 110.466 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.23 47.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.475 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.17 81.95 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.527 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.84 -50.0 56.19 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.92 84.86 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.144 0.497 . . . . 0.0 110.472 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.28 78.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.444 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.23 91.25 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.487 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.13 -39.72 87.27 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.49 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.606 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.82 -41.58 82.84 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.517 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.17 62.72 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.473 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.72 44.79 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.53 8.82 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.503 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.618 -0.719 . . . . 0.0 . -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.361 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-O 121.129 0.49 . . . . 0.0 110.531 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.03 48.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.503 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.087 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.97 70.15 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.515 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.11 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.508 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.087 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.55 -70.02 0.18 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.523 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.16 70.23 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.506 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.02 86.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.477 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.47 -46.13 26.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.527 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.49 -46.6 83.55 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.51 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.88 79.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.494 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.51 -41.12 90.75 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.507 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.09 83.16 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.485 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.481 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.456 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.44 1.68 Allowed Glycine 0 CA--C 1.52 0.352 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.3 95.16 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.177 0.513 . . . . 0.0 110.497 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.13 -48.6 68.6 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.481 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.98 65.08 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.12 0.486 . . . . 0.0 110.491 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.96 84.2 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.528 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.8 -39.49 89.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.5 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.22 -39.48 94.74 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.477 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.13 -41.32 89.2 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.626 -0.716 . . . . 0.0 110.503 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.64 97.93 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.537 -1.025 . . . . 0.0 110.537 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.87 23.25 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.528 -1.029 . . . . 0.0 110.528 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.62 88.6 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 121.162 0.506 . . . . 0.0 110.5 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.44 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.468 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.62 -37.5 79.79 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.536 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.84 87.81 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.467 -1.053 . . . . 0.0 110.467 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.42 -39.74 85.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.147 0.499 . . . . 0.0 110.518 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.16 89.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.534 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.05 -40.64 89.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.492 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.01 98.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.551 -0.75 . . . . 0.0 110.531 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.6 -45.27 91.12 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.482 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.03 58.57 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.456 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.31 -33.23 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.489 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.19 81.88 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.488 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -49.98 56.36 Favored Glycine 0 CA--C 1.52 0.396 0 N-CA-C 110.493 -1.043 . . . . 0.0 110.493 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.96 84.75 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.14 0.495 . . . . 0.0 110.471 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.44 -47.21 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.536 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.28 91.09 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.526 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.04 -39.77 87.07 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.502 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.601 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.86 -41.52 82.73 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.558 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.16 62.72 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.505 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.71 44.83 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.477 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.51 8.83 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.639 -0.709 . . . . 0.0 110.526 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.601 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.248 0 CA-C-N 115.602 -0.726 . . . . 0.0 . 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.347 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.08 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.232 0 CA-C-O 121.148 0.499 . . . . 0.0 110.51 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.03 48.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.498 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.97 -50.0 70.02 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.5 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.648 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.05 -47.12 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.477 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.457 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.13 70.19 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.538 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.72 -43.0 86.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.512 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.1 26.49 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.548 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.58 -46.52 83.89 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.495 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.88 79.43 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.494 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.16 90.86 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.504 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.824 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.65 -36.09 83.12 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.522 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.504 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.64 -64.35 1.21 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.48 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.81 -68.43 1.68 Allowed Glycine 0 CA--C 1.519 0.336 0 N-CA-C 110.556 -1.018 . . . . 0.0 110.556 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.87 -42.28 94.98 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.175 0.512 . . . . 0.0 110.498 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.824 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.68 68.04 Favored Glycine 0 CA--C 1.519 0.311 0 N-CA-C 110.552 -1.019 . . . . 0.0 110.552 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.504 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.79 -20.0 65.15 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.156 0.503 . . . . 0.0 110.503 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.94 84.16 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.491 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.76 -39.51 89.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.54 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.49 94.77 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.469 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.11 -41.35 89.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.512 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.45 -39.66 97.96 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.51 -1.036 . . . . 0.0 110.51 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.94 23.1 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.504 -1.038 . . . . 0.0 110.504 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.36 -43.61 88.44 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.138 0.494 . . . . 0.0 110.515 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.39 98.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.482 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.72 -37.45 79.7 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.505 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.97 -44.81 87.82 Favored Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.38 -39.79 85.67 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.116 0.484 . . . . 0.0 110.508 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.14 89.74 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.525 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.06 -40.61 89.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.521 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.01 98.65 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.506 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.55 -45.31 91.09 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.478 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.96 -30.01 58.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.528 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.23 46.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.526 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.26 -40.16 81.98 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.55 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.86 -50.07 55.96 Favored Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.443 -1.063 . . . . 0.0 110.443 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.55 -45.9 85.16 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-O 121.139 0.495 . . . . 0.0 110.509 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.51 -47.24 78.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.45 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.25 91.03 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.476 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.7 86.95 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.485 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.585 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.56 82.53 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.518 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.65 -34.12 62.66 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.5 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.1 -22.72 44.79 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.514 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.75 -32.53 8.82 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.5 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.585 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 115.627 -0.715 . . . . 0.0 . 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.395 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.95 81.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.139 0.495 . . . . 0.0 110.518 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.93 -30.01 48.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.499 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.99 -49.99 70.11 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.52 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.488 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.493 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.95 -30.17 70.24 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.477 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.97 86.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.513 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.14 26.53 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.529 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.56 -46.53 83.83 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.451 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.87 79.41 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.499 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.48 -41.16 90.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.507 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.828 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.1 83.19 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.525 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.499 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.55 -64.39 1.2 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.521 179.94 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.79 -68.46 1.67 Allowed Glycine 0 CA--C 1.519 0.336 0 N-CA-C 110.541 -1.024 . . . . 0.0 110.541 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.82 -42.28 95.11 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.19 0.519 . . . . 0.0 110.534 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.828 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.77 67.12 Favored Glycine 0 N--CA 1.461 0.345 0 N-CA-C 110.463 -1.055 . . . . 0.0 110.463 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.499 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.76 -19.98 65.17 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.186 0.517 . . . . 0.0 110.539 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.94 84.15 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.511 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.78 -39.47 88.96 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.496 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.41 94.5 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.511 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.33 89.13 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.528 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.47 -39.62 97.9 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.529 -1.028 . . . . 0.0 110.529 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.87 23.34 Favored Glycine 0 CA--C 1.519 0.325 0 N-CA-C 110.547 -1.021 . . . . 0.0 110.547 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.63 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.163 0.506 . . . . 0.0 110.47 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.478 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.7 -37.46 79.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.218 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.518 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.81 87.77 Favored Glycine 0 CA--C 1.52 0.402 0 N-CA-C 110.472 -1.051 . . . . 0.0 110.472 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.76 85.57 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-O 121.179 0.514 . . . . 0.0 110.529 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.1 89.59 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.527 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.13 -40.58 89.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.523 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.01 98.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.537 -0.756 . . . . 0.0 110.532 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.56 -45.27 91.28 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.566 -0.743 . . . . 0.0 110.539 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.0 -30.02 58.58 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.498 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.21 46.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.471 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.31 -40.15 81.78 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.464 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.9 -49.95 56.59 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.65 -45.89 84.85 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.133 0.492 . . . . 0.0 110.477 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.5 -47.2 78.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.507 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.24 91.14 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.523 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.69 87.01 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.493 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.604 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.93 -41.56 82.38 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.515 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.6 -34.14 62.78 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.515 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.13 -22.7 44.76 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.484 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.8 -32.45 8.83 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.481 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.604 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.617 -0.72 . . . . 0.0 . -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.519 0.326 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.96 81.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.133 0.492 . . . . 0.0 110.483 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.03 48.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.509 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -50.01 69.98 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.539 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.653 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.5 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.57 -69.98 0.18 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.525 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.87 -30.24 70.35 Favored 'General case' 0 CA--C 1.519 -0.243 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.544 179.909 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.75 -42.91 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.499 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.12 27.26 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.516 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.58 83.65 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.487 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.06 -34.9 79.51 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.541 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.17 90.96 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.474 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.84 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.11 83.2 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.492 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.486 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.62 -64.39 1.2 Allowed 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.464 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.79 -68.41 1.69 Allowed Glycine 0 CA--C 1.519 0.329 0 N-CA-C 110.579 -1.009 . . . . 0.0 110.579 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.31 95.0 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.174 0.512 . . . . 0.0 110.499 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.84 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.06 -48.67 68.13 Favored Glycine 0 CA--C 1.519 0.338 0 N-CA-C 110.531 -1.027 . . . . 0.0 110.531 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.486 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.04 65.14 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.112 0.482 . . . . 0.0 110.478 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.8 -45.9 84.31 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.501 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.74 -39.56 89.13 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.498 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.22 -39.44 94.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.501 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.28 89.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.501 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.55 -39.59 97.79 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.467 -1.053 . . . . 0.0 110.467 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.86 23.13 Favored Glycine 0 CA--C 1.52 0.356 0 N-CA-C 110.505 -1.038 . . . . 0.0 110.505 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.39 -43.64 88.63 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 121.164 0.507 . . . . 0.0 110.491 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.4 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.465 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.67 -37.51 79.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 115.615 -0.721 . . . . 0.0 110.461 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.99 -44.8 87.9 Favored Glycine 0 CA--C 1.52 0.381 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.38 -39.81 85.65 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.122 0.487 . . . . 0.0 110.494 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.33 -40.08 89.36 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.537 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.19 -40.55 89.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.476 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.97 98.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.521 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.59 -45.36 90.74 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.495 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.92 -29.97 57.48 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.538 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.37 -33.22 47.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.508 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.22 81.92 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.486 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -50.03 56.0 Favored Glycine 0 CA--C 1.52 0.394 0 N-CA-C 110.456 -1.058 . . . . 0.0 110.456 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.9 85.04 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.136 0.494 . . . . 0.0 110.536 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.49 -47.19 78.79 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.53 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.26 91.02 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.523 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.73 87.02 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.51 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.54 82.68 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.549 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.18 62.71 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.464 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.75 44.9 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.513 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.47 8.85 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.53 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.605 -0.725 . . . . 0.0 . -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.422 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.07 -49.96 81.44 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.132 0.491 . . . . 0.0 110.512 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.91 -30.03 48.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.506 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.094 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.98 -49.98 70.11 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.53 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.657 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.11 -47.06 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.541 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.094 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.66 -70.0 0.18 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.476 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.87 -30.2 70.31 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.55 179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -42.96 86.74 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.224 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.503 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.13 26.82 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.543 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.53 -46.53 83.74 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.51 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.85 79.38 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.527 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.46 -41.21 91.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.492 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.12 83.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.558 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.48 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.61 -64.3 1.22 Allowed 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.501 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.47 1.66 Allowed Glycine 0 CA--C 1.519 0.344 0 N-CA-C 110.495 -1.042 . . . . 0.0 110.495 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.3 95.16 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.163 0.506 . . . . 0.0 110.53 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.77 67.16 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.464 -1.054 . . . . 0.0 110.464 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.48 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.78 -19.96 65.16 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.171 0.51 . . . . 0.0 110.532 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.78 -45.95 84.17 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.523 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.51 88.91 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.535 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.26 -39.44 94.61 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.478 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.14 -41.32 89.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.493 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.49 -39.65 97.91 Favored Glycine 0 CA--C 1.52 0.373 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.48 -49.9 23.16 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.508 -1.037 . . . . 0.0 110.508 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.6 88.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.19 0.519 . . . . 0.0 110.526 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.6 -43.42 98.47 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.527 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.63 -37.54 79.91 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.49 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.82 87.76 Favored Glycine 0 CA--C 1.519 0.343 0 N-CA-C 110.532 -1.027 . . . . 0.0 110.532 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.73 85.61 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 121.164 0.506 . . . . 0.0 110.561 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.17 89.88 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.535 -0.757 . . . . 0.0 110.47 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.05 -40.57 89.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.542 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.17 -43.0 98.61 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.225 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.499 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.59 -45.28 91.13 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.504 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.06 57.94 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.569 -0.742 . . . . 0.0 110.503 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.34 -33.19 46.9 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.474 -179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.17 81.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.498 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.79 -50.01 55.95 Favored Glycine 0 CA--C 1.52 0.369 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.58 -45.95 84.8 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.176 0.513 . . . . 0.0 110.498 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.46 -47.24 78.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.493 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.66 -44.24 91.05 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.467 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.11 -39.71 87.17 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.652 -0.704 . . . . 0.0 110.466 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.86 -41.55 82.69 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.545 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.17 62.73 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.474 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.75 44.92 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.516 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.51 8.84 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.533 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.253 0 CA-C-N 115.595 -0.729 . . . . 0.0 . 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.358 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.08 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.223 0 CA-C-O 121.139 0.495 . . . . 0.0 110.514 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.02 48.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.494 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.088 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -50.01 70.08 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.46 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.649 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.03 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.495 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.088 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.58 -69.95 0.18 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.525 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -67.01 -30.13 70.15 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.586 -0.733 . . . . 0.0 110.504 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -43.0 86.85 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.503 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.46 -46.1 26.56 Favored 'General case' 0 CA--C 1.519 -0.216 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.565 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.55 -46.55 83.78 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.87 79.43 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.501 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.2 91.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.486 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.831 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.56 -36.17 83.34 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.535 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.487 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.505 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.49 1.65 Allowed Glycine 0 CA--C 1.519 0.332 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.27 95.17 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 121.162 0.506 . . . . 0.0 110.532 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.831 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.11 -48.66 68.08 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.491 -1.044 . . . . 0.0 110.491 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.487 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.87 -19.97 65.08 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.185 0.516 . . . . 0.0 110.514 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.76 -45.94 84.27 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.518 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.83 -39.47 89.15 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.486 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.25 -39.39 94.46 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.512 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.2 -41.3 89.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.492 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.48 -39.59 97.85 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.52 -49.92 22.8 Favored Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.59 88.5 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.145 0.497 . . . . 0.0 110.517 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.65 -43.39 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.497 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.72 -37.44 79.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.583 -0.735 . . . . 0.0 110.514 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -56.01 -44.81 88.02 Favored Glycine 0 CA--C 1.52 0.391 0 N-CA-C 110.487 -1.045 . . . . 0.0 110.487 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.79 85.69 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.157 0.503 . . . . 0.0 110.536 179.934 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.08 89.48 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.531 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.12 -40.58 89.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.513 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.16 -43.05 98.64 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.483 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.47 -45.37 91.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.49 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.02 -29.96 58.49 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.573 -0.739 . . . . 0.0 110.489 -179.927 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.22 46.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.503 179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.24 81.92 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.606 -0.725 . . . . 0.0 110.507 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.81 -50.02 55.96 Favored Glycine 0 CA--C 1.52 0.393 0 N-CA-C 110.507 -1.037 . . . . 0.0 110.507 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.5 -46.0 84.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.151 0.501 . . . . 0.0 110.508 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.48 -47.18 78.77 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.532 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.24 91.06 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.499 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.09 -39.72 87.11 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.487 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.603 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.59 82.62 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.478 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.64 -34.13 62.7 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.491 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.11 -22.76 44.72 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.47 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.5 8.84 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.668 -0.696 . . . . 0.0 110.521 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.331 -0.236 0 CA-C-N 115.617 -0.719 . . . . 0.0 . 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.357 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.13 -49.92 81.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-O 121.15 0.5 . . . . 0.0 110.519 179.962 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.04 48.3 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.495 179.987 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.096 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.99 70.03 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.52 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.18 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.509 179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.096 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.58 -70.0 0.18 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.489 -179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.16 70.22 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.529 179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.96 86.79 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.479 179.985 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.5 -46.13 26.97 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.504 -179.972 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.59 83.53 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.479 179.992 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.08 -34.91 79.55 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.503 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.14 90.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.507 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.823 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.67 -36.1 83.18 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.538 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.498 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.32 1.21 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.514 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.48 1.66 Allowed Glycine 0 CA--C 1.52 0.371 0 N-CA-C 110.506 -1.038 . . . . 0.0 110.506 179.962 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.75 -42.36 95.22 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.166 0.508 . . . . 0.0 110.533 179.973 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.823 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -64.99 -48.71 68.05 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.525 -1.03 . . . . 0.0 110.525 179.964 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.498 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -20.0 65.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.139 0.495 . . . . 0.0 110.481 -179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.79 -45.93 84.21 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.516 179.983 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.79 -39.51 89.14 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.469 -179.994 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.25 -39.4 94.51 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.507 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.18 -41.31 89.08 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.494 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.43 -39.71 98.03 Favored Glycine 0 CA--C 1.52 0.363 0 N-CA-C 110.501 -1.04 . . . . 0.0 110.501 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.45 -49.94 23.15 Favored Glycine 0 CA--C 1.52 0.399 0 N-CA-C 110.47 -1.052 . . . . 0.0 110.47 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.57 88.54 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.161 0.505 . . . . 0.0 110.54 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.68 -43.39 98.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.494 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.6 -37.54 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.533 179.932 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.96 -44.82 87.77 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.513 -1.035 . . . . 0.0 110.513 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.4 -39.78 85.57 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.132 0.492 . . . . 0.0 110.501 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.3 -40.14 89.46 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.533 179.972 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.18 -40.53 89.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-N 115.56 -0.746 . . . . 0.0 110.515 -179.967 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -43.03 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.556 -0.747 . . . . 0.0 110.536 179.948 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.33 91.06 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.484 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.01 57.75 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.582 -0.736 . . . . 0.0 110.543 179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.41 -33.13 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.5 -179.965 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.34 -40.19 81.63 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.49 179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.78 -50.06 55.73 Favored Glycine 0 CA--C 1.52 0.377 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.54 -45.99 84.78 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.151 0.501 . . . . 0.0 110.494 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.43 -47.23 78.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.492 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.65 -44.26 90.99 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.464 -179.977 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.74 87.07 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.473 -179.971 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.584 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.85 -41.6 82.66 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.531 179.986 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.6 -34.15 62.78 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.481 -179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.14 -22.69 44.74 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.501 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.77 -32.5 8.82 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.521 179.97 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.584 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 115.618 -0.719 . . . . 0.0 . 179.972 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.373 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.94 81.52 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-O 121.147 0.499 . . . . 0.0 110.524 179.962 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.95 -30.01 48.19 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.493 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.093 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.0 -49.95 70.23 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.52 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.646 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.09 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.535 179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.093 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.62 -69.96 0.18 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.517 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.98 -30.17 70.22 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.591 -0.732 . . . . 0.0 110.506 179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.73 -42.94 86.67 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.548 179.953 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.45 -46.2 26.46 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.511 179.933 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.45 -46.58 83.44 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.521 179.988 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.92 79.55 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.42 -41.19 90.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.532 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.83 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.62 -36.15 83.32 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.561 -0.745 . . . . 0.0 110.531 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.502 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.57 -64.34 1.21 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.468 -179.979 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.87 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.544 -1.022 . . . . 0.0 110.544 -179.981 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.37 95.11 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.166 0.508 . . . . 0.0 110.48 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.83 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.07 -48.64 68.5 Favored Glycine 0 CA--C 1.52 0.366 0 N-CA-C 110.52 -1.032 . . . . 0.0 110.52 -179.972 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.502 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.82 -20.04 65.13 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.145 0.498 . . . . 0.0 110.503 179.955 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.72 -46.01 84.08 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.515 179.971 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.71 -39.53 88.88 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.546 179.97 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.17 -39.48 94.78 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.567 -0.742 . . . . 0.0 110.524 179.948 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.08 -41.34 89.35 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.613 -0.722 . . . . 0.0 110.528 179.954 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.63 97.88 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.47 -49.89 23.21 Favored Glycine 0 CA--C 1.52 0.375 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.41 -43.59 88.7 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 121.153 0.501 . . . . 0.0 110.508 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.4 98.5 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.501 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.64 -37.53 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.493 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.93 -44.83 87.61 Favored Glycine 0 CA--C 1.519 0.327 0 N-CA-C 110.518 -1.033 . . . . 0.0 110.518 179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.39 -39.76 85.6 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.148 0.499 . . . . 0.0 110.517 179.975 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.36 -40.13 89.66 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.547 -0.751 . . . . 0.0 110.512 179.99 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.15 -40.56 89.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.538 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.09 -43.05 98.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.515 179.942 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.35 91.02 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.559 -0.746 . . . . 0.0 110.492 -179.977 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.91 -30.06 57.48 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.509 179.978 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.492 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.28 -40.15 81.91 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.533 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -50.06 55.97 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.462 -1.055 . . . . 0.0 110.462 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.51 -45.92 85.16 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.19 0.519 . . . . 0.0 110.561 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.26 78.62 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.507 179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.6 -44.27 91.15 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.485 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.73 87.02 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.644 -0.707 . . . . 0.0 110.505 -179.978 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.88 -41.56 82.61 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.571 -0.741 . . . . 0.0 110.485 -179.996 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.14 -22.7 44.72 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.49 -179.986 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.56 8.82 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.52 179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 115.609 -0.723 . . . . 0.0 . 179.968 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.389 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.09 -49.98 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-O 121.119 0.485 . . . . 0.0 110.482 179.997 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.88 -30.05 48.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.519 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.092 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.98 70.06 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.547 179.987 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.646 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.04 -47.15 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.507 179.955 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.092 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.57 -70.05 0.18 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.519 179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.9 -30.18 70.26 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.524 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.67 -43.04 86.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.482 179.952 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.51 -46.13 27.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.513 -179.946 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.48 -46.58 83.54 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.499 179.96 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.11 -34.87 79.44 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.498 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.51 -41.18 90.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.476 -179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.84 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.68 -36.1 83.17 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.58 -0.737 . . . . 0.0 110.494 -179.961 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.499 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.31 1.22 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.54 179.954 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.89 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.349 0 N-CA-C 110.523 -1.031 . . . . 0.0 110.523 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.85 -42.26 95.03 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.137 0.494 . . . . 0.0 110.515 179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.84 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.07 -48.71 67.72 Favored Glycine 0 CA--C 1.519 0.331 0 N-CA-C 110.502 -1.039 . . . . 0.0 110.502 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.499 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.14 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.138 0.494 . . . . 0.0 110.526 179.972 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.74 -46.0 84.08 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.511 179.975 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.75 -39.51 88.97 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.52 -179.994 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.44 94.63 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.515 179.957 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.22 -41.28 88.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.486 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.51 -39.59 97.82 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.505 -1.038 . . . . 0.0 110.505 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.93 22.83 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.465 -1.054 . . . . 0.0 110.465 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.37 -43.59 88.5 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.139 0.495 . . . . 0.0 110.501 -179.985 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.63 -43.42 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.484 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.58 80.02 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.456 -179.975 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.88 -44.88 87.39 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.478 -1.049 . . . . 0.0 110.478 -179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.34 -39.83 85.83 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 121.142 0.496 . . . . 0.0 110.497 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.28 -40.18 89.51 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.532 179.987 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.04 -40.66 89.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.533 179.981 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -42.97 98.55 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.529 -0.759 . . . . 0.0 110.506 -179.972 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.6 -45.29 91.01 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.549 -0.751 . . . . 0.0 110.483 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.98 -30.0 58.29 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.518 179.993 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.492 -179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.32 -40.15 81.75 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.495 -179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -49.99 56.26 Favored Glycine 0 CA--C 1.52 0.376 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 -179.983 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.59 -45.97 84.68 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.154 0.502 . . . . 0.0 110.468 -179.961 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.4 -47.24 78.43 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.508 179.986 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.68 -44.22 91.05 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.515 -179.988 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.07 -39.75 87.12 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.489 179.995 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.605 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.87 -41.57 82.64 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.491 -179.982 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.63 -34.13 62.72 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.593 -0.731 . . . . 0.0 110.529 -180.0 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.73 44.92 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.527 179.93 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.53 8.82 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.503 -179.997 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.605 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 115.601 -0.727 . . . . 0.0 . -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.353 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.11 -49.99 81.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-O 121.106 0.479 . . . . 0.0 110.472 179.972 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.9 -30.04 48.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.502 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.96 -49.95 70.14 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.553 179.979 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.652 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.09 -47.17 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.508 179.976 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.503 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.18 70.26 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.555 179.964 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.71 -42.92 86.57 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.522 179.954 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.58 -46.07 27.85 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.525 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.55 -46.51 83.82 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.51 179.974 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.14 -34.86 79.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.509 179.965 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.53 -41.16 90.95 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.464 -179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.836 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.65 -36.1 83.18 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.49 -179.959 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.475 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.6 -64.35 1.21 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.487 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.84 -68.49 1.65 Allowed Glycine 0 CA--C 1.52 0.358 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.33 95.13 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-O 121.176 0.513 . . . . 0.0 110.519 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.836 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -64.99 -48.72 67.94 Favored Glycine 0 CA--C 1.519 0.322 0 N-CA-C 110.535 -1.026 . . . . 0.0 110.535 179.933 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.475 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.83 -19.99 65.12 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.109 0.48 . . . . 0.0 110.484 -179.993 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.73 -46.03 83.95 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.483 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.73 -39.51 88.91 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.512 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.27 -39.37 94.41 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.509 -179.985 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.29 89.06 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.531 179.941 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.5 -39.58 97.83 Favored Glycine 0 CA--C 1.519 0.34 0 N-CA-C 110.558 -1.017 . . . . 0.0 110.558 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.97 Favored Glycine 0 CA--C 1.519 0.335 0 N-CA-C 110.492 -1.043 . . . . 0.0 110.492 179.987 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.43 -43.57 88.8 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.173 0.511 . . . . 0.0 110.519 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.61 -43.43 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.511 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.66 -37.5 79.82 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.493 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.95 -44.84 87.75 Favored Glycine 0 CA--C 1.52 0.386 0 N-CA-C 110.441 -1.063 . . . . 0.0 110.441 -179.952 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.42 -39.75 85.51 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.12 0.486 . . . . 0.0 110.517 -179.976 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.37 -40.09 89.56 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.526 179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.1 -40.61 89.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.503 179.962 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.13 -43.0 98.66 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.558 -0.746 . . . . 0.0 110.531 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.53 -45.34 91.05 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.563 -0.744 . . . . 0.0 110.514 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.96 -30.03 58.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.495 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.27 -33.29 46.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.486 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.22 -40.25 82.12 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.492 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.82 -49.96 56.27 Favored Glycine 0 CA--C 1.52 0.388 0 N-CA-C 110.498 -1.041 . . . . 0.0 110.498 -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.62 -45.94 84.73 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.128 0.49 . . . . 0.0 110.473 -179.993 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.25 78.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.586 -0.734 . . . . 0.0 110.477 -179.964 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.57 -44.29 91.19 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.514 179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.77 87.16 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.627 -0.715 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.606 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.56 82.76 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.501 179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.66 -34.14 62.66 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.51 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.06 -22.73 44.91 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.531 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.73 -32.55 8.82 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.505 179.996 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 115.614 -0.721 . . . . 0.0 . 179.998 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.356 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.9 81.69 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-O 121.165 0.507 . . . . 0.0 110.545 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.94 -30.07 48.37 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.49 179.969 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.082 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -54.98 -49.98 70.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.479 -179.952 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.645 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.07 -47.14 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.615 -0.72 . . . . 0.0 110.544 179.979 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.082 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.56 -70.01 0.18 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.523 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.91 -30.23 70.32 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.604 -0.725 . . . . 0.0 110.495 179.977 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.7 -42.96 86.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.508 -179.996 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.52 -46.09 27.23 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.527 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.52 -46.56 83.67 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.597 -0.728 . . . . 0.0 110.488 179.961 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.1 -34.91 79.53 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.524 179.971 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.52 -41.17 90.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.485 -179.991 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.832 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.65 -36.09 83.13 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.506 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.59 -64.36 1.21 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.508 179.98 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.85 -68.42 1.69 Allowed Glycine 0 CA--C 1.52 0.372 0 N-CA-C 110.519 -1.033 . . . . 0.0 110.519 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.84 -42.32 95.02 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.188 0.518 . . . . 0.0 110.47 -179.971 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.832 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.09 -48.64 68.38 Favored Glycine 0 CA--C 1.52 0.362 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 -179.981 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.9 -19.99 65.06 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 121.136 0.493 . . . . 0.0 110.443 -179.978 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.7 -46.02 84.13 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.637 -0.71 . . . . 0.0 110.532 179.961 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.7 -39.54 88.89 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.605 -0.725 . . . . 0.0 110.536 179.981 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.44 94.63 Favored 'General case' 0 CA--C 1.519 -0.224 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.548 179.966 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.07 -41.38 89.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.56 179.911 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.4 -39.68 98.03 Favored Glycine 0 CA--C 1.52 0.351 0 N-CA-C 110.537 -1.025 . . . . 0.0 110.537 179.956 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.49 -49.88 23.15 Favored Glycine 0 CA--C 1.521 0.408 0 N-CA-C 110.468 -1.053 . . . . 0.0 110.468 -179.962 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.46 -43.57 88.93 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.121 0.486 . . . . 0.0 110.468 -179.942 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.67 -43.35 98.52 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.47 -179.992 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.73 -37.5 79.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.468 -179.963 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.91 -44.82 87.54 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.486 -1.046 . . . . 0.0 110.486 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.43 -39.76 85.46 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.18 0.514 . . . . 0.0 110.517 -179.97 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.29 -40.17 89.5 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.558 -0.747 . . . . 0.0 110.533 179.946 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.07 -40.65 89.8 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.528 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.14 -42.95 98.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.532 -0.758 . . . . 0.0 110.545 -179.986 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.57 -45.35 90.87 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.543 -0.753 . . . . 0.0 110.477 179.964 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.93 -30.03 57.71 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.54 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.35 -33.21 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.494 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.3 -40.16 81.81 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.491 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.85 -50.05 56.01 Favored Glycine 0 CA--C 1.52 0.382 0 N-CA-C 110.473 -1.051 . . . . 0.0 110.473 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.56 -45.91 85.04 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.165 0.507 . . . . 0.0 110.511 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.45 -47.21 78.63 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.233 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.509 179.982 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.67 -44.24 90.98 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.503 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.05 -39.73 86.99 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.516 179.963 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.605 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.84 -41.63 82.69 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.493 179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.14 62.75 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.495 -179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.12 -22.69 44.8 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.508 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.74 -32.52 8.83 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.505 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.605 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.241 0 CA-C-N 115.611 -0.722 . . . . 0.0 . -179.992 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.519 0.324 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.1 -49.95 81.49 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-O 121.124 0.488 . . . . 0.0 110.506 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.98 -29.97 48.02 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.468 -179.977 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.095 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.02 -49.99 70.16 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.487 179.994 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.642 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.06 -47.16 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.518 179.965 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.095 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.59 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.508 -179.996 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.94 -30.21 70.28 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.506 179.977 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.66 -42.98 86.51 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 115.641 -0.708 . . . . 0.0 110.499 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.56 -46.07 27.56 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.488 -179.943 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.57 -46.48 83.9 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.517 179.994 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.16 -34.87 79.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.596 -0.729 . . . . 0.0 110.531 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.5 -41.11 90.68 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.219 0 CA-C-N 115.57 -0.741 . . . . 0.0 110.525 179.97 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.824 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.74 -36.09 83.17 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.582 -0.735 . . . . 0.0 110.483 -179.964 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.491 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.33 1.21 Allowed 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.495 179.991 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.88 -68.44 1.68 Allowed Glycine 0 CA--C 1.52 0.38 0 N-CA-C 110.529 -1.028 . . . . 0.0 110.529 179.983 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.8 -42.35 95.11 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 121.148 0.499 . . . . 0.0 110.512 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.824 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.03 -48.65 68.55 Favored Glycine 0 CA--C 1.52 0.348 0 N-CA-C 110.534 -1.026 . . . . 0.0 110.534 179.974 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.86 -19.99 65.09 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.15 0.5 . . . . 0.0 110.502 179.979 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.7 -46.05 84.01 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.529 179.953 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.55 88.9 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.528 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.18 -39.47 94.74 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.479 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.31 89.1 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.505 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.58 97.86 Favored Glycine 0 CA--C 1.52 0.357 0 N-CA-C 110.564 -1.014 . . . . 0.0 110.564 179.955 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.9 22.96 Favored Glycine 0 CA--C 1.52 0.364 0 N-CA-C 110.503 -1.039 . . . . 0.0 110.503 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.38 -43.62 88.57 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.124 0.488 . . . . 0.0 110.466 -179.986 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.62 -43.41 98.5 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.479 -179.968 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.68 -37.53 79.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.599 -0.728 . . . . 0.0 110.432 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.94 -44.82 87.67 Favored Glycine 0 CA--C 1.52 0.361 0 N-CA-C 110.482 -1.047 . . . . 0.0 110.482 -179.965 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.43 -39.77 85.47 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.167 0.508 . . . . 0.0 110.513 -179.991 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.32 -40.14 89.52 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.533 179.947 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.15 -40.56 89.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.58 -0.736 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.12 -43.06 98.7 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.502 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.54 -45.31 91.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.575 -0.739 . . . . 0.0 110.496 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.02 57.78 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.579 -0.737 . . . . 0.0 110.553 179.96 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.33 -33.24 47.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.492 -179.99 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.27 -40.17 81.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.487 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.87 -49.97 56.42 Favored Glycine 0 CA--C 1.52 0.383 0 N-CA-C 110.489 -1.044 . . . . 0.0 110.489 -179.973 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.6 -45.92 84.88 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.149 0.5 . . . . 0.0 110.521 179.977 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.51 -47.23 78.81 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.481 -179.996 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.63 -44.24 91.14 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.527 179.979 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.03 -39.74 86.94 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.52 179.95 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.586 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.9 -41.58 82.47 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.479 -179.976 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.61 -34.17 62.76 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.595 -0.73 . . . . 0.0 110.489 -179.983 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.05 -22.74 44.92 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.512 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.72 -32.57 8.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.54 179.978 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.586 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 115.607 -0.724 . . . . 0.0 . 179.97 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.52 0.353 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . . . -59.12 -49.97 81.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-O 121.125 0.488 . . . . 0.0 110.482 179.995 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . . . -66.92 -30.02 48.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 1.089 ' O ' ' N ' ' A' ' 6' ' ' SER . . . -55.03 -49.96 70.25 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.481 -179.968 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.644 ' C ' ' O ' ' A' ' 4' ' ' ASP . . . -0.08 -47.08 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.529 -179.992 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 1.089 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -59.64 -69.99 0.18 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.587 -0.733 . . . . 0.0 110.513 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' ASP . . . -66.9 -30.19 70.28 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.529 179.929 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . . . -58.74 -42.97 86.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.467 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . . . -47.48 -46.14 26.79 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.516 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . . . -57.54 -46.55 83.76 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.47 -179.971 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -65.09 -34.91 79.54 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.515 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . . . -62.49 -41.16 90.87 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.504 -179.975 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . 0.831 ' O ' ' HA3' ' A' ' 17' ' ' GLY . . . -64.6 -36.18 83.4 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.574 -0.739 . . . . 0.0 110.484 -179.994 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.506 ' O ' ' N ' ' A' ' 18' ' ' ASP . . . -80.58 -64.31 1.22 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.491 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 15' ' ' GLY . . . . . . . . . . . . . . . -59.9 -68.45 1.67 Allowed Glycine 0 CA--C 1.52 0.36 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.97 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . . . -64.79 -42.28 95.17 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 121.116 0.484 . . . . 0.0 110.518 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 17' ' ' GLY . . . . . 0.831 ' HA3' ' O ' ' A' ' 13' ' ' THR . . . -65.05 -48.71 67.74 Favored Glycine 0 CA--C 1.519 0.326 0 N-CA-C 110.509 -1.036 . . . . 0.0 110.509 179.966 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.506 ' N ' ' O ' ' A' ' 14' ' ' ASP . . . -67.8 -20.0 65.14 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.114 0.483 . . . . 0.0 110.484 -179.993 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 19' ' ' MET . . . . . . . . . . . . . . . -64.8 -45.99 83.95 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.492 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . . . -60.69 -39.57 88.96 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.628 -0.714 . . . . 0.0 110.501 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.19 -39.45 94.69 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.498 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . . . -66.17 -41.3 89.07 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.63 -0.713 . . . . 0.0 110.494 -179.994 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -63.46 -39.64 97.92 Favored Glycine 0 CA--C 1.52 0.359 0 N-CA-C 110.508 -1.037 . . . . 0.0 110.508 179.989 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -71.51 -49.86 23.17 Favored Glycine 0 CA--C 1.52 0.404 0 N-CA-C 110.483 -1.047 . . . . 0.0 110.483 -179.989 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 25' ' ' TYR . . . . . . . . . . . . . . . -58.42 -43.62 88.77 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-O 121.139 0.495 . . . . 0.0 110.49 -179.98 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . . . -62.59 -43.39 98.44 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.611 -0.722 . . . . 0.0 110.53 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . . . . . . . . . . . -63.71 -37.48 79.79 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.577 -0.738 . . . . 0.0 110.499 179.996 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -55.98 -44.86 87.89 Favored Glycine 0 CA--C 1.52 0.39 0 N-CA-C 110.444 -1.063 . . . . 0.0 110.444 -179.969 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 29' ' ' ALA . . . . . . . . . . . . . . . -67.37 -39.76 85.71 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.161 0.505 . . . . 0.0 110.511 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . . . . . . . . . . . -60.35 -40.12 89.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.565 -0.743 . . . . 0.0 110.506 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . . . -64.12 -40.57 89.54 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.5 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 32' ' ' ILE . . . . . . . . . . . . . . . -63.19 -43.01 98.59 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.229 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.506 -179.981 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . . . -63.51 -45.37 90.98 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.581 -0.736 . . . . 0.0 110.484 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.94 -30.0 57.7 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.501 -179.988 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . . . -58.36 -33.2 47.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.255 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.512 -179.982 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -68.25 -40.22 82.02 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.5 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 37' ' ' GLY . . . . . . . . . . . . . . . -53.83 -50.04 55.95 Favored Glycine 0 CA--C 1.52 0.374 0 N-CA-C 110.49 -1.044 . . . . 0.0 110.49 -179.987 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 38' ' ' LEU . . . . . . . . . . . . . . . -64.52 -45.95 85.0 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.194 0.521 . . . . 0.0 110.522 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . . . -55.47 -47.24 78.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.459 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 40' ' ' TYR . . . . . . . . . . . . . . . -64.61 -44.27 91.12 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.613 -0.721 . . . . 0.0 110.511 180.0 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . . . . . . . . . . . -60.06 -39.72 86.97 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.619 -0.718 . . . . 0.0 110.501 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 42' ' ' MET . . . . . 0.607 ' O ' ' N ' ' A' ' 46' ' ' ALA . . . -67.92 -41.51 82.49 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.529 -179.998 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -74.66 -34.17 62.65 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.467 -179.983 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . . . -79.08 -22.71 44.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.525 179.99 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 45' ' ' LYS . . . . . . . . . . . . . . . -104.7 -32.57 8.82 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.617 -0.719 . . . . 0.0 110.519 179.967 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 42' ' ' MET . . . . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 115.608 -0.724 . . . . 0.0 . 179.988 . . . . . . . . 1 1 . 1 stop_ save_