data_2czp_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 2czp _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' ' ' ILE . . . . . . . . . . . . . 8.2 mm . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -92.08 128.3 37.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.339 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -54.19 -49.56 69.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.008 -179.888 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.1 mtmm -53.41 -44.42 68.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.268 179.929 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.58 -43.12 96.29 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.972 -179.834 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.5 mm -64.74 -50.27 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 0.779 . . . . 0.0 109.313 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -52.89 -45.32 67.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.34 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.39 -35.32 80.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 3.3 ttm -72.03 -36.1 69.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.977 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -62.07 -42.31 99.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.299 -179.901 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.77 -28.47 50.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.274 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.82 -48.48 59.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.1 -26.47 65.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.108 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.279 -0.638 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 t-20 -91.97 121.71 33.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . 0.461 ' O ' ' CB ' ' A' ' 7' ' ' ALA . 2.5 m95 -56.11 -47.64 77.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 107.95 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -35.75 82.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.137 . . . . 0.0 109.349 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -63.17 -56.91 17.65 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.453 1.095 . . . . 0.0 110.953 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.8 pp -67.43 -37.44 78.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.536 0.786 . . . . 0.0 109.308 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.461 ' CB ' ' O ' ' A' ' 3' ' ' TRP . . . -56.29 -43.09 78.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.14 -44.53 92.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 179.911 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -62.17 -46.02 90.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.959 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.45 -31.21 70.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.3 tttp -77.9 -29.5 50.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 109.312 -179.92 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 tmtp? -50.11 -48.35 53.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.04 -26.62 65.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 9.4 mt . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 71.0 m-20 -76.3 129.89 37.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 13.4 t-105 -60.21 -52.0 67.18 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.35 -35.57 74.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -60.66 -55.66 28.63 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.411 HG23 ' N ' ' A' ' 7' ' ' ALA . 11.8 tt -58.41 -29.73 38.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 109.344 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.411 ' N ' HG23 ' A' ' 6' ' ' ILE . . . -58.46 -36.92 74.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.08 -39.9 71.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -32.24 64.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.916 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.57 -37.97 88.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 14.1 ptpt -77.87 -30.33 50.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.95 -48.69 51.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.282 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -67.11 -26.97 66.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 14.9 m120 -75.26 130.76 39.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.16 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -56.77 -50.81 71.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 107.993 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.41 -43.51 67.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 -179.904 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.11 -53.44 45.57 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.488 1.117 . . . . 0.0 110.997 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 35.3 mm -58.41 -53.49 45.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 0.755 . . . . 0.0 109.271 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -52.05 -49.42 63.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 179.914 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 12' ' ' LYS . . . -58.65 -46.64 86.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.366 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.16 -42.72 95.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.143 . . . . 0.0 110.987 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -68.48 -39.67 81.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.287 -179.911 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.97 -14.21 59.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -64.28 -48.75 74.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.35 179.919 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.2 pp -76.46 -26.14 55.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.352 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.2 mp . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 43.2 t30 -109.99 126.15 53.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -50.68 -52.56 38.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 108.004 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -56.56 -42.91 79.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -57.79 -48.22 83.44 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.483 1.115 . . . . 0.0 111.003 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 95.5 mt -58.82 -55.54 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.47 0.747 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.77 64.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.87 -45.14 93.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.13 -49.7 75.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.981 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.6 -28.63 63.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.916 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.03 -61.54 1.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.919 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.5 tttt -54.77 -48.72 72.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.3 tp -43.32 -44.07 5.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 61.6 mt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.944 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.5 tp . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -75.2 128.92 36.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 13.9 t90 -54.21 -48.96 70.47 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.76 -39.12 68.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -62.49 -56.0 24.15 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.508 1.13 . . . . 0.0 111.012 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -63.77 -44.37 98.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.575 0.809 . . . . 0.0 109.321 179.91 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -54.9 -48.58 72.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.35 -45.15 88.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.274 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 9.2 ttp -60.81 -49.73 76.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.106 . . . . 0.0 110.963 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.17 -28.98 65.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.99 -61.44 2.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 ttmt -54.79 -48.71 72.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -43.2 -44.84 5.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.5 pp . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 15.8 t30 -76.22 128.83 35.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.8 m-90 -59.82 -50.2 74.72 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.44 -36.75 69.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.17 -56.74 23.56 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.407 HG22 ' N ' ' A' ' 7' ' ' ALA . 7.8 tp -64.41 -46.55 92.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 0.792 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.407 ' N ' HG22 ' A' ' 6' ' ' ILE . . . -51.98 -48.61 64.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.31 -44.9 95.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.4 mtm -56.76 -50.01 73.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.97 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.26 -28.66 63.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.02 -61.47 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.88 -48.68 72.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.5 tp -43.28 -44.89 5.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 4.9 mp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.3 m-20 -94.05 127.38 39.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . 0.487 ' O ' ' CB ' ' A' ' 7' ' ' ALA . 0.7 OUTLIER -55.75 -41.07 73.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 107.994 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.26 -37.43 85.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -67.01 -56.81 10.98 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.4 pt -66.08 -30.05 48.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 0.769 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 3' ' ' TRP . . . -55.27 -42.29 73.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.55 -45.27 77.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.123 . . . . 0.0 109.259 -179.934 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 56.9 ttp -57.07 -50.05 73.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 111.048 179.905 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.16 -28.82 63.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.324 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 12.5 tttp -78.04 -61.61 1.94 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.425 1.078 . . . . 0.0 109.266 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.51 -48.79 71.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.0 tt -43.31 -44.37 5.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.288 179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.3 tp . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.14 . . . . 0.0 109.309 -179.937 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -75.38 127.69 33.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 41.4 m95 -58.86 -49.89 76.04 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 108.03 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.39 -39.2 64.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.55 -49.43 78.61 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.533 1.146 . . . . 0.0 111.01 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 11.0 mt -58.41 -54.39 33.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.466 0.745 . . . . 0.0 109.265 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -47.99 64.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.37 -45.48 94.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.04 -50.02 74.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 111.032 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.86 -28.7 62.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.0 mmtp -77.95 -61.54 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.338 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.51 -48.75 71.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -43.22 -45.76 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.287 179.915 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.6 tp . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -75.57 108.3 8.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 38.3 t-105 -51.97 -44.43 63.99 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -53.43 -36.76 61.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -60.88 -49.86 73.95 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.449 1.093 . . . . 0.0 111.019 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 22.5 mm -57.77 -51.92 64.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 109.294 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.95 64.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.58 -45.26 92.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.7 mmt -57.01 -50.63 72.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 111.008 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.7 -28.75 61.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.96 -61.45 1.99 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 109.342 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.58 -48.67 71.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.6 tt -43.19 -45.98 5.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 0.0 109.298 179.904 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 8.2 mm . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -92.08 128.3 37.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.339 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -54.19 -49.56 69.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.008 -179.888 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.1 mtmm -53.41 -44.42 68.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.268 179.929 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.58 -43.12 96.29 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.972 -179.834 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.5 mm -64.74 -50.27 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 0.779 . . . . 0.0 109.313 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -52.89 -45.32 67.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.34 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.39 -35.32 80.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 3.3 ttm -72.03 -36.1 69.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.977 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -62.07 -42.31 99.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.299 -179.901 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.77 -28.47 50.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.274 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.82 -48.48 59.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.1 -26.47 65.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.35 -47.46 34.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.108 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.279 -0.638 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 t-20 -91.97 121.71 33.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.461 ' O ' ' CB ' ' A' ' 7' ' ' ALA . 2.5 m95 -56.11 -47.64 77.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 107.95 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -35.75 82.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.137 . . . . 0.0 109.349 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -63.17 -56.91 17.65 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.453 1.095 . . . . 0.0 110.953 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.8 pp -67.43 -37.44 78.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.536 0.786 . . . . 0.0 109.308 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.461 ' CB ' ' O ' ' A' ' 3' ' ' TRP . . . -56.29 -43.09 78.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.14 -44.53 92.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 179.911 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -62.17 -46.02 90.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.959 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.45 -31.21 70.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.3 tttp -77.9 -29.5 50.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 109.312 -179.92 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 tmtp? -50.11 -48.35 53.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.04 -26.62 65.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.38 -47.66 32.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 9.4 mt . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 71.0 m-20 -76.3 129.89 37.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 13.4 t-105 -60.21 -52.0 67.18 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.35 -35.57 74.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -60.66 -55.66 28.63 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.411 HG23 ' N ' ' A' ' 7' ' ' ALA . 11.8 tt -58.41 -29.73 38.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 109.344 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.411 ' N ' HG23 ' A' ' 6' ' ' ILE . . . -58.46 -36.92 74.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.08 -39.9 71.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -32.24 64.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.916 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.57 -37.97 88.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 14.1 ptpt -77.87 -30.33 50.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.95 -48.69 51.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.282 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -67.11 -26.97 66.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.64 -46.28 39.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 14.9 m120 -75.26 130.76 39.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.16 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -56.77 -50.81 71.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 107.993 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.41 -43.51 67.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 -179.904 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.11 -53.44 45.57 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.488 1.117 . . . . 0.0 110.997 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 35.3 mm -58.41 -53.49 45.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 0.755 . . . . 0.0 109.271 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -52.05 -49.42 63.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 179.914 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 12' ' ' LYS . . . -58.65 -46.64 86.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.366 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.16 -42.72 95.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.143 . . . . 0.0 110.987 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -68.48 -39.67 81.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.287 -179.911 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.97 -14.21 59.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -64.28 -48.75 74.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.35 179.919 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.2 pp -76.46 -26.14 55.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.352 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.75 -43.73 53.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.293 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 3.2 mp . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 43.2 t30 -109.99 126.15 53.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -50.68 -52.56 38.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 108.004 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -56.56 -42.91 79.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -57.79 -48.22 83.44 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.483 1.115 . . . . 0.0 111.003 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 95.5 mt -58.82 -55.54 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.47 0.747 . . . . 0.0 109.302 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.77 64.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.87 -45.14 93.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.13 -49.7 75.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.981 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.6 -28.63 63.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.916 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.03 -61.54 1.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.919 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.5 tttt -54.77 -48.72 72.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.3 tp -43.32 -44.07 5.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 61.6 mt -78.66 -48.35 15.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.5 tp . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -75.2 128.92 36.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 13.9 t90 -54.21 -48.96 70.47 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.76 -39.12 68.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -62.49 -56.0 24.15 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.508 1.13 . . . . 0.0 111.012 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -63.77 -44.37 98.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.575 0.809 . . . . 0.0 109.321 179.91 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -54.9 -48.58 72.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.35 -45.15 88.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.274 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 9.2 ttp -60.81 -49.73 76.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.106 . . . . 0.0 110.963 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.17 -28.98 65.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.99 -61.44 2.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 ttmt -54.79 -48.71 72.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -43.2 -44.84 5.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -78.14 -48.05 16.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.5 pp . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 15.8 t30 -76.22 128.83 35.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.8 m-90 -59.82 -50.2 74.72 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.44 -36.75 69.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.17 -56.74 23.56 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.407 HG22 ' N ' ' A' ' 7' ' ' ALA . 7.8 tp -64.41 -46.55 92.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 0.792 . . . . 0.0 109.315 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.407 ' N ' HG22 ' A' ' 6' ' ' ILE . . . -51.98 -48.61 64.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.31 -44.9 95.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.4 mtm -56.76 -50.01 73.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.97 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.26 -28.66 63.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.02 -61.47 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.88 -48.68 72.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.5 tp -43.28 -44.89 5.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.06 -47.91 17.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 4.9 mp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.3 m-20 -94.05 127.38 39.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . 0.487 ' O ' ' CB ' ' A' ' 7' ' ' ALA . 0.7 OUTLIER -55.75 -41.07 73.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 107.994 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.26 -37.43 85.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -67.01 -56.81 10.98 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.4 pt -66.08 -30.05 48.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 0.769 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 3' ' ' TRP . . . -55.27 -42.29 73.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.55 -45.27 77.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.123 . . . . 0.0 109.259 -179.934 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 56.9 ttp -57.07 -50.05 73.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 111.048 179.905 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.16 -28.82 63.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.324 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 12.5 tttp -78.04 -61.61 1.94 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.425 1.078 . . . . 0.0 109.266 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.51 -48.79 71.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.0 tt -43.31 -44.37 5.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.288 179.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.3 tp -78.84 -48.1 15.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.14 . . . . 0.0 109.309 -179.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -75.38 127.69 33.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 41.4 m95 -58.86 -49.89 76.04 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 108.03 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.39 -39.2 64.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.55 -49.43 78.61 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.533 1.146 . . . . 0.0 111.01 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 11.0 mt -58.41 -54.39 33.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.466 0.745 . . . . 0.0 109.265 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -47.99 64.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.37 -45.48 94.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.04 -50.02 74.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 111.032 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.86 -28.7 62.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.0 mmtp -77.95 -61.54 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.338 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.51 -48.75 71.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -43.22 -45.76 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -77.82 -47.65 18.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.287 179.915 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.6 tp . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -75.57 108.3 8.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 38.3 t-105 -51.97 -44.43 63.99 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -53.43 -36.76 61.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -60.88 -49.86 73.95 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.449 1.093 . . . . 0.0 111.019 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 22.5 mm -57.77 -51.92 64.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 109.294 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.95 64.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.58 -45.26 92.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.7 mmt -57.01 -50.63 72.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 111.008 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.7 -28.75 61.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.96 -61.45 1.99 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 109.342 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.58 -48.67 71.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.6 tt -43.19 -45.98 5.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 0.0 109.298 179.904 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -77.48 -47.83 18.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 8.2 mm . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -92.08 128.3 37.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.339 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -54.19 -49.56 69.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.008 -179.888 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.1 mtmm -53.41 -44.42 68.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.268 179.929 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.58 -43.12 96.29 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.972 -179.834 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.5 mm -64.74 -50.27 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 0.779 . . . . 0.0 109.313 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -52.89 -45.32 67.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.34 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.39 -35.32 80.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 3.3 ttm -72.03 -36.1 69.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.977 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -62.07 -42.31 99.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.299 -179.901 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.77 -28.47 50.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.274 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.82 -48.48 59.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.1 -26.47 65.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.108 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 1' ' ' ILE . . . . . 0.475 ' O ' HG23 ' A' ' 1' ' ' ILE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.279 -0.638 . . . . 0.0 109.279 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 t-20 -91.97 121.71 33.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.47 ' O ' ' HB2' ' A' ' 7' ' ' ALA . 2.5 m95 -56.11 -47.64 77.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 107.95 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -35.75 82.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.137 . . . . 0.0 109.349 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -63.17 -56.91 17.65 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.453 1.095 . . . . 0.0 110.953 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.8 pp -67.43 -37.44 78.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.536 0.786 . . . . 0.0 109.308 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' A' ' 3' ' ' TRP . . . -56.29 -43.09 78.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.14 -44.53 92.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 179.911 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -62.17 -46.02 90.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.959 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.45 -31.21 70.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.3 tttp -77.9 -29.5 50.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 109.312 -179.92 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 tmtp? -50.11 -48.35 53.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.04 -26.62 65.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 9.4 mt . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 71.0 m-20 -76.3 129.89 37.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.658 ' O ' HG22 ' A' ' 6' ' ' ILE . 13.4 t-105 -60.21 -52.0 67.18 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.56 ' O ' ' HB3' ' A' ' 7' ' ' ALA . 0.1 OUTLIER -59.35 -35.57 74.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 -179.935 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -60.66 -55.66 28.63 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.658 HG22 ' O ' ' A' ' 3' ' ' TRP . 11.8 tt -58.41 -29.73 38.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 109.344 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.56 ' HB3' ' O ' ' A' ' 4' ' ' LYS . . . -58.46 -36.92 74.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.08 -39.9 71.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -32.24 64.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.916 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.57 -37.97 88.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 14.1 ptpt -77.87 -30.33 50.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.95 -48.69 51.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.282 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -67.11 -26.97 66.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.404 HD22 ' HA ' ' A' ' 14' ' ' LEU . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 1' ' ' ILE . . . . . 0.438 HG23 ' H1 ' ' A' ' 1' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 14.9 m120 -75.26 130.76 39.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.16 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -56.77 -50.81 71.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 107.993 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.41 -43.51 67.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 -179.904 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.11 -53.44 45.57 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.488 1.117 . . . . 0.0 110.997 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 35.3 mm -58.41 -53.49 45.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 0.755 . . . . 0.0 109.271 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -52.05 -49.42 63.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 179.914 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 12' ' ' LYS . . . -58.65 -46.64 86.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.366 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.16 -42.72 95.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.143 . . . . 0.0 110.987 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -68.48 -39.67 81.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.287 -179.911 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.97 -14.21 59.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -64.28 -48.75 74.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.35 179.919 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.2 pp -76.46 -26.14 55.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.352 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 1' ' ' ILE . . . . . 0.537 HG23 HD11 ' A' ' 6' ' ' ILE . 3.2 mp . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 43.2 t30 -109.99 126.15 53.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -50.68 -52.56 38.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 108.004 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -56.56 -42.91 79.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -57.79 -48.22 83.44 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.483 1.115 . . . . 0.0 111.003 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.537 HD11 HG23 ' A' ' 1' ' ' ILE . 95.5 mt -58.82 -55.54 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.47 0.747 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.77 64.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.87 -45.14 93.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.13 -49.7 75.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.981 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.6 -28.63 63.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.916 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.03 -61.54 1.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.919 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.5 tttt -54.77 -48.72 72.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.3 tp -43.32 -44.07 5.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 61.6 mt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.944 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 1' ' ' ILE . . . . . 0.475 ' O ' HG23 ' A' ' 1' ' ' ILE . 1.5 tp . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -75.2 128.92 36.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.442 ' O ' HG22 ' A' ' 6' ' ' ILE . 13.9 t90 -54.21 -48.96 70.47 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.76 -39.12 68.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -62.49 -56.0 24.15 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.508 1.13 . . . . 0.0 111.012 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.442 HG22 ' O ' ' A' ' 3' ' ' TRP . 0.1 OUTLIER -63.77 -44.37 98.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.575 0.809 . . . . 0.0 109.321 179.91 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -54.9 -48.58 72.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.35 -45.15 88.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.274 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 9.2 ttp -60.81 -49.73 76.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.106 . . . . 0.0 110.963 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.17 -28.98 65.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.99 -61.44 2.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 ttmt -54.79 -48.71 72.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -43.2 -44.84 5.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.5 pp . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 15.8 t30 -76.22 128.83 35.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.8 m-90 -59.82 -50.2 74.72 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.44 -36.75 69.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.17 -56.74 23.56 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 7.8 tp -64.41 -46.55 92.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 0.792 . . . . 0.0 109.315 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.61 64.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.31 -44.9 95.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.4 mtm -56.76 -50.01 73.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.97 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.26 -28.66 63.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.02 -61.47 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.88 -48.68 72.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.5 tp -43.28 -44.89 5.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 4.9 mp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.3 m-20 -94.05 127.38 39.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.608 ' O ' ' HB2' ' A' ' 7' ' ' ALA . 0.7 OUTLIER -55.75 -41.07 73.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 107.994 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.26 -37.43 85.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -67.01 -56.81 10.98 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.4 pt -66.08 -30.05 48.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 0.769 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.608 ' HB2' ' O ' ' A' ' 3' ' ' TRP . . . -55.27 -42.29 73.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.55 -45.27 77.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.123 . . . . 0.0 109.259 -179.934 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 56.9 ttp -57.07 -50.05 73.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 111.048 179.905 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.16 -28.82 63.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.324 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 12.5 tttp -78.04 -61.61 1.94 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.425 1.078 . . . . 0.0 109.266 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.51 -48.79 71.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.496 HD23 ' C ' ' A' ' 13' ' ' LEU . 4.0 tt -43.31 -44.37 5.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.288 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.3 tp . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.14 . . . . 0.0 109.309 -179.937 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 1' ' ' ILE . . . . . 0.529 HD13 ' N ' ' A' ' 1' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -75.38 127.69 33.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' TRP . . . . . 0.544 ' HA ' HD12 ' A' ' 6' ' ' ILE . 41.4 m95 -58.86 -49.89 76.04 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 108.03 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.39 -39.2 64.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.55 -49.43 78.61 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.533 1.146 . . . . 0.0 111.01 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.544 HD12 ' HA ' ' A' ' 3' ' ' TRP . 11.0 mt -58.41 -54.39 33.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.466 0.745 . . . . 0.0 109.265 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -47.99 64.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.37 -45.48 94.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.04 -50.02 74.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 111.032 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.86 -28.7 62.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.0 mmtp -77.95 -61.54 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.338 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.51 -48.75 71.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -43.22 -45.76 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.287 179.915 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.6 tp . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -75.57 108.3 8.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 38.3 t-105 -51.97 -44.43 63.99 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -53.43 -36.76 61.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -60.88 -49.86 73.95 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.449 1.093 . . . . 0.0 111.019 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.429 HD13 ' HA ' ' A' ' 6' ' ' ILE . 22.5 mm -57.77 -51.92 64.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 109.294 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.95 64.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.58 -45.26 92.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.7 mmt -57.01 -50.63 72.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 111.008 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.7 -28.75 61.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.96 -61.45 1.99 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 109.342 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.58 -48.67 71.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.6 tt -43.19 -45.98 5.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 0.0 109.298 179.904 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 8.2 mm . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -92.08 128.3 37.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.339 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -54.19 -49.56 69.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.008 -179.888 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.1 mtmm -53.41 -44.42 68.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.268 179.929 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.58 -43.12 96.29 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.972 -179.834 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.5 mm -64.74 -50.27 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 0.779 . . . . 0.0 109.313 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -52.89 -45.32 67.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.34 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.39 -35.32 80.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 3.3 ttm -72.03 -36.1 69.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.977 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -62.07 -42.31 99.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.299 -179.901 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' NH2 . 0.1 OUTLIER -77.77 -28.47 50.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.274 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.82 -48.48 59.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.1 -26.47 65.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.35 -47.46 34.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.108 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' LYS . . . . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.475 ' O ' HG23 ' A' ' 1' ' ' ILE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.279 -0.638 . . . . 0.0 109.279 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 t-20 -91.97 121.71 33.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.47 ' O ' ' HB2' ' A' ' 7' ' ' ALA . 2.5 m95 -56.11 -47.64 77.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 107.95 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -35.75 82.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.137 . . . . 0.0 109.349 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -63.17 -56.91 17.65 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.453 1.095 . . . . 0.0 110.953 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.8 pp -67.43 -37.44 78.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.536 0.786 . . . . 0.0 109.308 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' A' ' 3' ' ' TRP . . . -56.29 -43.09 78.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.14 -44.53 92.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 179.911 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -62.17 -46.02 90.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.959 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.45 -31.21 70.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' NH2 . 5.3 tttp -77.9 -29.5 50.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 109.312 -179.92 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 tmtp? -50.11 -48.35 53.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.04 -26.62 65.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.38 -47.66 32.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' LYS . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 9.4 mt . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 71.0 m-20 -76.3 129.89 37.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.658 ' O ' HG22 ' A' ' 6' ' ' ILE . 13.4 t-105 -60.21 -52.0 67.18 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.56 ' O ' ' HB3' ' A' ' 7' ' ' ALA . 0.1 OUTLIER -59.35 -35.57 74.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 -179.935 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -60.66 -55.66 28.63 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.658 HG22 ' O ' ' A' ' 3' ' ' TRP . 11.8 tt -58.41 -29.73 38.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 109.344 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.56 ' HB3' ' O ' ' A' ' 4' ' ' LYS . . . -58.46 -36.92 74.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.08 -39.9 71.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -32.24 64.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.916 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.57 -37.97 88.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' NH2 . 14.1 ptpt -77.87 -30.33 50.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.95 -48.69 51.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.282 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -67.11 -26.97 66.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.404 HD22 ' HA ' ' A' ' 14' ' ' LEU . 0.3 OUTLIER -74.64 -46.28 39.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' LYS . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.438 HG23 ' H1 ' ' A' ' 1' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 14.9 m120 -75.26 130.76 39.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.16 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -56.77 -50.81 71.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 107.993 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.41 -43.51 67.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 -179.904 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.11 -53.44 45.57 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.488 1.117 . . . . 0.0 110.997 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 35.3 mm -58.41 -53.49 45.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 0.755 . . . . 0.0 109.271 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -52.05 -49.42 63.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 179.914 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 12' ' ' LYS . . . -58.65 -46.64 86.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.366 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.16 -42.72 95.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.143 . . . . 0.0 110.987 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -68.48 -39.67 81.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.287 -179.911 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' NH2 . 0.0 OUTLIER -77.97 -14.21 59.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -64.28 -48.75 74.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.35 179.919 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.2 pp -76.46 -26.14 55.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.352 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.75 -43.73 53.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.293 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' LYS . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.537 HG23 HD11 ' A' ' 6' ' ' ILE . 3.2 mp . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 43.2 t30 -109.99 126.15 53.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -50.68 -52.56 38.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 108.004 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -56.56 -42.91 79.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -57.79 -48.22 83.44 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.483 1.115 . . . . 0.0 111.003 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.537 HD11 HG23 ' A' ' 1' ' ' ILE . 95.5 mt -58.82 -55.54 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.47 0.747 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.77 64.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.87 -45.14 93.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.13 -49.7 75.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.981 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.6 -28.63 63.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.916 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.03 -61.54 1.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.919 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.5 tttt -54.77 -48.72 72.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.3 tp -43.32 -44.07 5.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 61.6 mt -78.66 -48.35 15.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.475 ' O ' HG23 ' A' ' 1' ' ' ILE . 1.5 tp . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -75.2 128.92 36.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.442 ' O ' HG22 ' A' ' 6' ' ' ILE . 13.9 t90 -54.21 -48.96 70.47 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.76 -39.12 68.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -62.49 -56.0 24.15 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.508 1.13 . . . . 0.0 111.012 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.442 HG22 ' O ' ' A' ' 3' ' ' TRP . 0.1 OUTLIER -63.77 -44.37 98.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.575 0.809 . . . . 0.0 109.321 179.91 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -54.9 -48.58 72.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.35 -45.15 88.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.274 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 9.2 ttp -60.81 -49.73 76.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.106 . . . . 0.0 110.963 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.17 -28.98 65.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.99 -61.44 2.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 ttmt -54.79 -48.71 72.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -43.2 -44.84 5.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -78.14 -48.05 16.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.5 pp . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 15.8 t30 -76.22 128.83 35.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.8 m-90 -59.82 -50.2 74.72 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.44 -36.75 69.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.17 -56.74 23.56 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 7.8 tp -64.41 -46.55 92.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 0.792 . . . . 0.0 109.315 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.61 64.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.31 -44.9 95.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.4 mtm -56.76 -50.01 73.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.97 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.26 -28.66 63.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.02 -61.47 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.88 -48.68 72.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.5 tp -43.28 -44.89 5.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.06 -47.91 17.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 4.9 mp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.3 m-20 -94.05 127.38 39.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.608 ' O ' ' HB2' ' A' ' 7' ' ' ALA . 0.7 OUTLIER -55.75 -41.07 73.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 107.994 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.26 -37.43 85.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -67.01 -56.81 10.98 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.4 pt -66.08 -30.05 48.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 0.769 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.608 ' HB2' ' O ' ' A' ' 3' ' ' TRP . . . -55.27 -42.29 73.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.55 -45.27 77.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.123 . . . . 0.0 109.259 -179.934 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 56.9 ttp -57.07 -50.05 73.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 111.048 179.905 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.16 -28.82 63.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.324 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 12.5 tttp -78.04 -61.61 1.94 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.425 1.078 . . . . 0.0 109.266 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.51 -48.79 71.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.496 HD23 ' C ' ' A' ' 13' ' ' LEU . 4.0 tt -43.31 -44.37 5.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.288 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.3 tp -78.84 -48.1 15.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.14 . . . . 0.0 109.309 -179.937 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.529 HD13 ' N ' ' A' ' 1' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -75.38 127.69 33.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' TRP . . . . . 0.544 ' HA ' HD12 ' A' ' 6' ' ' ILE . 41.4 m95 -58.86 -49.89 76.04 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 108.03 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.39 -39.2 64.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.55 -49.43 78.61 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.533 1.146 . . . . 0.0 111.01 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.544 HD12 ' HA ' ' A' ' 3' ' ' TRP . 11.0 mt -58.41 -54.39 33.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.466 0.745 . . . . 0.0 109.265 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -47.99 64.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.37 -45.48 94.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.04 -50.02 74.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 111.032 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.86 -28.7 62.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.0 mmtp -77.95 -61.54 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.338 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.51 -48.75 71.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -43.22 -45.76 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -77.82 -47.65 18.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.287 179.915 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.6 tp . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -75.57 108.3 8.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 38.3 t-105 -51.97 -44.43 63.99 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -53.43 -36.76 61.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -60.88 -49.86 73.95 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.449 1.093 . . . . 0.0 111.019 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.429 HD13 ' HA ' ' A' ' 6' ' ' ILE . 22.5 mm -57.77 -51.92 64.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 109.294 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.95 64.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.58 -45.26 92.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.7 mmt -57.01 -50.63 72.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 111.008 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.7 -28.75 61.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.96 -61.45 1.99 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 109.342 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.58 -48.67 71.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.6 tt -43.19 -45.98 5.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 0.0 109.298 179.904 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -77.48 -47.83 18.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 8.2 mm . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -92.08 128.3 37.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.339 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -54.19 -49.56 69.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.008 -179.888 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.1 mtmm -53.41 -44.42 68.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.268 179.929 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.58 -43.12 96.29 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.972 -179.834 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.5 mm -64.74 -50.27 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 0.779 . . . . 0.0 109.313 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -52.89 -45.32 67.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.34 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.39 -35.32 80.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 3.3 ttm -72.03 -36.1 69.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.977 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -62.07 -42.31 99.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.299 -179.901 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.77 -28.47 50.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.274 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.82 -48.48 59.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.1 -26.47 65.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.108 . . . . 0.0 109.296 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' ILE . . . . . 0.475 ' O ' HG23 ' A' ' 1' ' ' ILE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.279 -0.638 . . . . 0.0 109.279 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 t-20 -91.97 121.71 33.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.47 ' O ' ' HB2' ' A' ' 7' ' ' ALA . 2.5 m95 -56.11 -47.64 77.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 107.95 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -35.75 82.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.137 . . . . 0.0 109.349 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -63.17 -56.91 17.65 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.453 1.095 . . . . 0.0 110.953 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.8 pp -67.43 -37.44 78.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.536 0.786 . . . . 0.0 109.308 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' A' ' 3' ' ' TRP . . . -56.29 -43.09 78.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.14 -44.53 92.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 179.911 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -62.17 -46.02 90.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.959 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.45 -31.21 70.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 5.3 tttp -77.9 -29.5 50.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 109.312 -179.92 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 tmtp? -50.11 -48.35 53.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.04 -26.62 65.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 9.4 mt . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 71.0 m-20 -76.3 129.89 37.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.658 ' O ' HG22 ' A' ' 6' ' ' ILE . 13.4 t-105 -60.21 -52.0 67.18 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.56 ' O ' ' HB3' ' A' ' 7' ' ' ALA . 0.1 OUTLIER -59.35 -35.57 74.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 -179.935 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -60.66 -55.66 28.63 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.658 HG22 ' O ' ' A' ' 3' ' ' TRP . 11.8 tt -58.41 -29.73 38.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 109.344 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.56 ' HB3' ' O ' ' A' ' 4' ' ' LYS . . . -58.46 -36.92 74.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.08 -39.9 71.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -32.24 64.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.916 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.57 -37.97 88.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 14.1 ptpt -77.87 -30.33 50.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.95 -48.69 51.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.282 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -67.11 -26.97 66.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.404 HD22 ' HA ' ' A' ' 14' ' ' LEU . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' ILE . . . . . 0.438 HG23 ' H1 ' ' A' ' 1' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 14.9 m120 -75.26 130.76 39.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.16 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -56.77 -50.81 71.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 107.993 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.41 -43.51 67.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 -179.904 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.11 -53.44 45.57 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.488 1.117 . . . . 0.0 110.997 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 35.3 mm -58.41 -53.49 45.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 0.755 . . . . 0.0 109.271 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -52.05 -49.42 63.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 179.914 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 12' ' ' LYS . . . -58.65 -46.64 86.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.366 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.16 -42.72 95.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.143 . . . . 0.0 110.987 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -68.48 -39.67 81.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.287 -179.911 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.97 -14.21 59.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -64.28 -48.75 74.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.35 179.919 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.2 pp -76.46 -26.14 55.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.352 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' ILE . . . . . 0.537 HG23 HD11 ' A' ' 6' ' ' ILE . 3.2 mp . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 43.2 t30 -109.99 126.15 53.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -50.68 -52.56 38.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 108.004 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -56.56 -42.91 79.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -57.79 -48.22 83.44 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.483 1.115 . . . . 0.0 111.003 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.537 HD11 HG23 ' A' ' 1' ' ' ILE . 95.5 mt -58.82 -55.54 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.47 0.747 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.77 64.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.87 -45.14 93.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.13 -49.7 75.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.981 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.6 -28.63 63.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.916 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.03 -61.54 1.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.919 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.5 tttt -54.77 -48.72 72.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.3 tp -43.32 -44.07 5.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 61.6 mt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.944 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' ILE . . . . . 0.475 ' O ' HG23 ' A' ' 1' ' ' ILE . 1.5 tp . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -75.2 128.92 36.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.442 ' O ' HG22 ' A' ' 6' ' ' ILE . 13.9 t90 -54.21 -48.96 70.47 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.76 -39.12 68.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -62.49 -56.0 24.15 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.508 1.13 . . . . 0.0 111.012 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.442 HG22 ' O ' ' A' ' 3' ' ' TRP . 0.1 OUTLIER -63.77 -44.37 98.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.575 0.809 . . . . 0.0 109.321 179.91 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -54.9 -48.58 72.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.35 -45.15 88.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.274 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 9.2 ttp -60.81 -49.73 76.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.106 . . . . 0.0 110.963 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.17 -28.98 65.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.99 -61.44 2.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 ttmt -54.79 -48.71 72.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -43.2 -44.84 5.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.5 pp . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 15.8 t30 -76.22 128.83 35.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.8 m-90 -59.82 -50.2 74.72 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.44 -36.75 69.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.17 -56.74 23.56 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 7.8 tp -64.41 -46.55 92.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 0.792 . . . . 0.0 109.315 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.61 64.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.31 -44.9 95.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.4 mtm -56.76 -50.01 73.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.97 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.26 -28.66 63.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.02 -61.47 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.88 -48.68 72.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.5 tp -43.28 -44.89 5.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 4.9 mp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.3 m-20 -94.05 127.38 39.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.608 ' O ' ' HB2' ' A' ' 7' ' ' ALA . 0.7 OUTLIER -55.75 -41.07 73.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 107.994 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.26 -37.43 85.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -67.01 -56.81 10.98 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.4 pt -66.08 -30.05 48.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 0.769 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.608 ' HB2' ' O ' ' A' ' 3' ' ' TRP . . . -55.27 -42.29 73.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.55 -45.27 77.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.123 . . . . 0.0 109.259 -179.934 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 56.9 ttp -57.07 -50.05 73.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 111.048 179.905 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.16 -28.82 63.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.324 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 12.5 tttp -78.04 -61.61 1.94 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.425 1.078 . . . . 0.0 109.266 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.51 -48.79 71.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.496 HD23 ' C ' ' A' ' 13' ' ' LEU . 4.0 tt -43.31 -44.37 5.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.288 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.3 tp . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.14 . . . . 0.0 109.309 -179.937 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' ILE . . . . . 0.529 HD13 ' N ' ' A' ' 1' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -75.38 127.69 33.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . 0.544 ' HA ' HD12 ' A' ' 6' ' ' ILE . 41.4 m95 -58.86 -49.89 76.04 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 108.03 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.39 -39.2 64.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.55 -49.43 78.61 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.533 1.146 . . . . 0.0 111.01 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.544 HD12 ' HA ' ' A' ' 3' ' ' TRP . 11.0 mt -58.41 -54.39 33.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.466 0.745 . . . . 0.0 109.265 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -47.99 64.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.37 -45.48 94.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.04 -50.02 74.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 111.032 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.86 -28.7 62.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.0 mmtp -77.95 -61.54 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.338 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.51 -48.75 71.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -43.22 -45.76 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.287 179.915 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.6 tp . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -75.57 108.3 8.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 38.3 t-105 -51.97 -44.43 63.99 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -53.43 -36.76 61.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -60.88 -49.86 73.95 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.449 1.093 . . . . 0.0 111.019 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.429 HD13 ' HA ' ' A' ' 6' ' ' ILE . 22.5 mm -57.77 -51.92 64.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 109.294 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.95 64.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.58 -45.26 92.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.7 mmt -57.01 -50.63 72.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 111.008 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.7 -28.75 61.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.96 -61.45 1.99 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 109.342 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.58 -48.67 71.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.6 tt -43.19 -45.98 5.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 0.0 109.298 179.904 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 8.2 mm . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -92.08 128.3 37.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.339 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -54.19 -49.56 69.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 0.0 108.008 -179.888 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.1 mtmm -53.41 -44.42 68.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.268 179.929 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.58 -43.12 96.29 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 110.972 -179.834 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 14.5 mm -64.74 -50.27 76.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 0.779 . . . . 0.0 109.313 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -52.89 -45.32 67.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.34 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.39 -35.32 80.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 3.3 ttm -72.03 -36.1 69.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 110.977 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -62.07 -42.31 99.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.106 . . . . 0.0 109.299 -179.901 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' NH2 . 0.1 OUTLIER -77.77 -28.47 50.59 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 109.274 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.82 -48.48 59.75 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.1 -26.47 65.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 109.297 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.35 -47.46 34.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.108 . . . . 0.0 109.296 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' LYS . . . . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.475 ' O ' HG23 ' A' ' 1' ' ' ILE . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.279 -0.638 . . . . 0.0 109.279 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 t-20 -91.97 121.71 33.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.31 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.47 ' O ' ' HB2' ' A' ' 7' ' ' ALA . 2.5 m95 -56.11 -47.64 77.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 0.0 107.95 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -35.75 82.11 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.52 1.137 . . . . 0.0 109.349 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -63.17 -56.91 17.65 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.453 1.095 . . . . 0.0 110.953 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.8 pp -67.43 -37.44 78.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.536 0.786 . . . . 0.0 109.308 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' A' ' 3' ' ' TRP . . . -56.29 -43.09 78.52 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.14 -44.53 92.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 179.911 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -62.17 -46.02 90.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.465 1.103 . . . . 0.0 110.959 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.45 -31.21 70.21 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' NH2 . 5.3 tttp -77.9 -29.5 50.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 0.0 109.312 -179.92 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 tmtp? -50.11 -48.35 53.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.04 -26.62 65.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.38 -47.66 32.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' LYS . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 9.4 mt . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 71.0 m-20 -76.3 129.89 37.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.658 ' O ' HG22 ' A' ' 6' ' ' ILE . 13.4 t-105 -60.21 -52.0 67.18 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.56 ' O ' ' HB3' ' A' ' 7' ' ' ALA . 0.1 OUTLIER -59.35 -35.57 74.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.27 -179.935 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -60.66 -55.66 28.63 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.507 1.129 . . . . 0.0 110.986 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.658 HG22 ' O ' ' A' ' 3' ' ' TRP . 11.8 tt -58.41 -29.73 38.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 109.344 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.56 ' HB3' ' O ' ' A' ' 4' ' ' LYS . . . -58.46 -36.92 74.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.08 -39.9 71.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -32.24 64.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 111.008 179.916 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.57 -37.97 88.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' NH2 . 14.1 ptpt -77.87 -30.33 50.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.95 -48.69 51.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.135 . . . . 0.0 109.282 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -67.11 -26.97 66.96 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.158 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.404 HD22 ' HA ' ' A' ' 14' ' ' LEU . 0.3 OUTLIER -74.64 -46.28 39.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' LYS . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.438 HG23 ' H1 ' ' A' ' 1' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 14.9 m120 -75.26 130.76 39.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.16 . . . . 0.0 109.274 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -56.77 -50.81 71.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 107.993 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.41 -43.51 67.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 -179.904 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -58.11 -53.44 45.57 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.488 1.117 . . . . 0.0 110.997 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 35.3 mm -58.41 -53.49 45.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.484 0.755 . . . . 0.0 109.271 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -52.05 -49.42 63.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.269 179.914 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 12' ' ' LYS . . . -58.65 -46.64 86.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.366 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.16 -42.72 95.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.143 . . . . 0.0 110.987 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -68.48 -39.67 81.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.287 -179.911 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' NH2 . 0.0 OUTLIER -77.97 -14.21 59.61 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -64.28 -48.75 74.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.35 179.919 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.2 pp -76.46 -26.14 55.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 109.352 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.75 -43.73 53.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.293 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' LYS . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.537 HG23 HD11 ' A' ' 6' ' ' ILE . 3.2 mp . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 43.2 t30 -109.99 126.15 53.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -50.68 -52.56 38.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 0.0 108.004 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.1 mttm -56.56 -42.91 79.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -57.79 -48.22 83.44 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.483 1.115 . . . . 0.0 111.003 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.537 HD11 HG23 ' A' ' 1' ' ' ILE . 95.5 mt -58.82 -55.54 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.47 0.747 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.77 64.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.87 -45.14 93.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.13 -49.7 75.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.981 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.6 -28.63 63.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.916 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.03 -61.54 1.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.919 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 10.5 tttt -54.77 -48.72 72.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.3 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.3 tp -43.32 -44.07 5.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.286 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 61.6 mt -78.66 -48.35 15.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.475 ' O ' HG23 ' A' ' 1' ' ' ILE . 1.5 tp . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -75.2 128.92 36.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.442 ' O ' HG22 ' A' ' 6' ' ' ILE . 13.9 t90 -54.21 -48.96 70.47 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.005 -1.109 . . . . 0.0 108.005 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.76 -39.12 68.01 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.535 1.147 . . . . 0.0 109.267 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -62.49 -56.0 24.15 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.508 1.13 . . . . 0.0 111.012 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.442 HG22 ' O ' ' A' ' 3' ' ' TRP . 0.1 OUTLIER -63.77 -44.37 98.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.575 0.809 . . . . 0.0 109.321 179.91 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -54.9 -48.58 72.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.35 -45.15 88.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.524 1.14 . . . . 0.0 109.274 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 9.2 ttp -60.81 -49.73 76.3 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.47 1.106 . . . . 0.0 110.963 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.17 -28.98 65.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.48 1.113 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.99 -61.44 2.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.314 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 ttmt -54.79 -48.71 72.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -43.2 -44.84 5.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.287 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -78.14 -48.05 16.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.5 pp . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 15.8 t30 -76.22 128.83 35.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 1.8 m-90 -59.82 -50.2 74.72 Favored 'General case' 0 C--N 1.326 -0.454 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.44 -36.75 69.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.278 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.17 -56.74 23.56 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.513 1.133 . . . . 0.0 110.994 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 7.8 tp -64.41 -46.55 92.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.547 0.792 . . . . 0.0 109.315 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.61 64.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.31 -44.9 95.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 109.329 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.4 mtm -56.76 -50.01 73.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 110.97 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.26 -28.66 63.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.02 -61.47 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 109.269 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.88 -48.68 72.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.5 tp -43.28 -44.89 5.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.06 -47.91 17.26 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 4.9 mp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.3 m-20 -94.05 127.38 39.82 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.608 ' O ' ' HB2' ' A' ' 7' ' ' ALA . 0.7 OUTLIER -55.75 -41.07 73.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 107.994 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.26 -37.43 85.41 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.295 -179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -67.01 -56.81 10.98 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.4 pt -66.08 -30.05 48.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.506 0.769 . . . . 0.0 109.284 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.608 ' HB2' ' O ' ' A' ' 3' ' ' TRP . . . -55.27 -42.29 73.35 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.55 -45.27 77.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 1.123 . . . . 0.0 109.259 -179.934 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 56.9 ttp -57.07 -50.05 73.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 111.048 179.905 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.16 -28.82 63.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.324 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 12.5 tttp -78.04 -61.61 1.94 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.425 1.078 . . . . 0.0 109.266 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.51 -48.79 71.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.496 HD23 ' C ' ' A' ' 13' ' ' LEU . 4.0 tt -43.31 -44.37 5.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 109.288 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.3 tp -78.84 -48.1 15.36 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.523 1.14 . . . . 0.0 109.309 -179.937 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.529 HD13 ' N ' ' A' ' 1' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -75.38 127.69 33.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.32 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . 0.544 ' HA ' HD12 ' A' ' 6' ' ' ILE . 41.4 m95 -58.86 -49.89 76.04 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 108.03 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.39 -39.2 64.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.55 -49.43 78.61 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.533 1.146 . . . . 0.0 111.01 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.544 HD12 ' HA ' ' A' ' 3' ' ' TRP . 11.0 mt -58.41 -54.39 33.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.466 0.745 . . . . 0.0 109.265 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -47.99 64.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.37 -45.48 94.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.31 179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.04 -50.02 74.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.134 . . . . 0.0 111.032 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.86 -28.7 62.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.0 mmtp -77.95 -61.54 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.338 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.51 -48.75 71.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -43.22 -45.76 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -77.82 -47.65 18.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.287 179.915 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 2.6 tp . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -75.57 108.3 8.3 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 0.0 109.344 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' TRP . . . . . . . . . . . . . 38.3 t-105 -51.97 -44.43 63.99 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -53.43 -36.76 61.89 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -60.88 -49.86 73.95 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.449 1.093 . . . . 0.0 111.019 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.429 HD13 ' HA ' ' A' ' 6' ' ' ILE . 22.5 mm -57.77 -51.92 64.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 109.294 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -51.98 -48.95 64.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.58 -45.26 92.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.283 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' MET . . . . . . . . . . . . . 4.7 mmt -57.01 -50.63 72.13 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 111.008 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.7 -28.75 61.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.506 1.129 . . . . 0.0 109.291 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.96 -61.45 1.99 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 109.342 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.58 -48.67 71.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.6 tt -43.19 -45.98 5.84 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 0.0 109.298 179.904 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -77.48 -47.83 18.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 109.297 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 . . . . . . . . . . 0 0 . 1 stop_ save_