data_1z65_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 1z65 _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 ' 7' ' ' THR . . . . . 0.427 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.368 -0.234 . . . . 0.0 110.368 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 11.0 m95 -44.31 -38.21 3.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 107.981 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.515 ' CZ2' HG23 ' A' ' 10' ' ' VAL . 2.5 p-90 -82.18 -43.07 18.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 107.975 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.515 HG23 ' CZ2' ' A' ' 9' ' ' TRP . 97.1 t -50.12 -29.16 5.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -74.53 -33.84 62.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.451 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.6 mp -62.25 -48.9 86.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.53 -21.17 66.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.9 t -96.03 -10.17 29.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 108.25 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -99.53 -39.67 8.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 110.971 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.63 -23.61 61.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.405 ' O ' ' C ' ' A' ' 18' ' ' ALA . 1.2 mp -93.38 -28.59 16.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -40.02 -79.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.117 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 93.8 p -43.34 -50.38 6.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.967 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 2.2 t-80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.59 179.973 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 7.8 m95 -43.53 -34.5 1.4 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 107.972 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.469 ' C ' ' CE3' ' A' ' 9' ' ' TRP . 3.0 p-90 -86.88 -40.86 14.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 107.974 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.448 HG21 ' CZ2' ' A' ' 9' ' ' TRP . 88.9 t -53.61 -27.0 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -74.74 -30.52 61.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.558 1.161 . . . . 0.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.424 HD11 ' N ' ' A' ' 12' ' ' ILE . 1.6 mp -67.27 -46.4 84.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 179.932 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.6 mp -68.52 -17.37 64.14 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.517 1.136 . . . . 0.0 109.29 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -102.4 -9.12 20.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 108.311 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.1 ttt -103.18 -33.06 9.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.962 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -80.57 -18.42 48.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . 1.3 mp -101.43 -22.58 14.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.279 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.96 -51.66 2.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 12.2 m -70.92 -40.51 72.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 110.029 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 50.3 t-80 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.659 179.936 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.45 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 1.1 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.415 -0.217 . . . . 0.0 110.415 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.4 m95 -45.12 -27.89 0.66 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 0.0 108.045 179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.447 ' C ' ' CE3' ' A' ' 9' ' ' TRP . 3.5 p-90 -94.19 -39.26 10.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 107.959 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.45 ' CG2' ' HA ' ' A' ' 7' ' ' THR . 94.6 t -54.44 -24.83 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -75.16 -30.87 60.87 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.538 1.149 . . . . 0.0 109.342 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.407 HD11 ' N ' ' A' ' 12' ' ' ILE . 1.6 mp -66.83 -46.82 84.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.354 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -68.4 -17.33 64.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 49.8 t -102.55 -8.11 21.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.427 1.08 . . . . 0.0 108.293 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.1 ttt -104.32 -36.64 7.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 0.0 111.031 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.62 -18.73 58.45 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.45 1.094 . . . . 0.0 109.198 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -97.24 -29.52 13.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.262 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.47 -76.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 0.0 109.273 -179.927 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -44.71 -48.55 10.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.975 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 2.9 t-80 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.155 . . . . 0.0 109.62 179.988 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.444 ' O ' ' N ' ' A' ' 10' ' ' VAL . 15.8 m . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.436 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.55 -39.7 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 108.006 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.571 ' CZ3' ' HA ' ' A' ' 10' ' ' VAL . 1.8 p-90 -76.58 -47.38 22.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 108.002 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.571 ' HA ' ' CZ3' ' A' ' 9' ' ' TRP . 77.1 t -42.46 -37.07 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -47.21 -41.42 18.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.415 ' O ' ' N ' ' A' ' 16' ' ' LEU . 1.7 mp -57.05 -46.02 84.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.1 mp -66.54 -23.6 66.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.12 -7.15 43.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 108.264 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -106.21 -28.12 10.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 111.048 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 12' ' ' ILE . 0.2 OUTLIER -89.72 -49.5 6.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.241 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.0 tp -48.33 -43.91 33.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.932 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.3 -72.77 0.06 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 20' ' ' HIS . 0.3 OUTLIER -49.31 -53.14 23.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 0.0 109.996 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 19' ' ' SER . 20.3 m80 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.692 179.906 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.428 ' CE3' ' C ' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.13 -41.69 1.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 108.009 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.575 ' CZ3' ' HA ' ' A' ' 10' ' ' VAL . 2.1 p-90 -74.18 -47.73 33.74 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 108.061 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.575 ' HA ' ' CZ3' ' A' ' 9' ' ' TRP . 74.4 t -42.6 -37.84 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.33 -33.95 1.8 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.48 1.112 . . . . 0.0 109.359 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.495 ' N ' ' CD1' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -58.45 -48.5 85.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.337 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.409 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.2 OUTLIER -73.1 -18.89 61.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.1 m -100.44 7.93 43.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.515 1.134 . . . . 0.0 108.284 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -109.54 -30.72 7.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 110.999 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.6 mp -89.21 -46.26 8.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 18' ' ' ALA . 1.8 tt -57.63 -29.92 64.94 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.402 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.83 -70.16 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 75.8 m -52.96 -52.33 58.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.994 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 64.2 m80 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.597 1.186 . . . . 0.0 109.605 179.984 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.466 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 2.1 m . . . . . 0 N--CA 1.454 -0.271 0 CA-C-O 120.542 0.211 . . . . 0.0 110.456 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.408 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.6 -41.27 2.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 107.972 179.973 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.568 ' CZ3' ' HA ' ' A' ' 10' ' ' VAL . 2.5 p-90 -75.4 -46.51 32.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 108.022 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.568 ' HA ' ' CZ3' ' A' ' 9' ' ' TRP . 81.6 t -42.78 -37.86 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.46 1.1 . . . . 0.0 109.338 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.48 -39.32 10.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.417 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -61.08 -45.47 98.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.308 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.4 mt -67.23 -19.19 65.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.336 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.1 m -101.6 -4.51 26.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 108.325 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -107.97 -32.41 7.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.944 -179.945 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -86.93 -45.2 11.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.549 1.156 . . . . 0.0 109.242 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 8.9 tt -54.42 -39.14 67.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.91 -68.12 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.344 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 85.3 p -52.73 -53.13 52.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 110.013 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 33.1 m80 . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.443 1.089 . . . . 0.0 109.552 -179.954 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.438 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 110.356 -0.238 . . . . 0.0 110.356 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 9.6 m95 -56.08 -34.19 65.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 108.017 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.568 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.9 p-90 -84.66 -40.69 17.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 107.954 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.568 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 95.9 t -50.13 -30.97 7.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.411 1.069 . . . . 0.0 109.24 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -73.76 -30.91 63.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.339 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.47 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.6 mp -65.0 -48.55 83.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.232 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.8 -18.1 64.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.113 . . . . 0.0 109.327 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.7 m -100.76 -6.56 24.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 108.321 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -102.56 -32.15 10.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.978 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -83.59 -43.09 16.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . 0.3 OUTLIER -68.27 -24.74 64.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.287 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.73 -69.63 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 20' ' ' HIS . 0.5 OUTLIER -54.41 -51.13 65.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.438 1.087 . . . . 0.0 109.903 -179.919 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 19' ' ' SER . 68.3 m80 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.615 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 17.6 m . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.354 -0.239 . . . . 0.0 110.354 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.491 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -41.81 -37.0 1.15 Allowed 'General case' 0 C--N 1.324 -0.535 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.575 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.6 p-90 -78.85 -47.47 16.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 107.975 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.575 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 70.1 t -42.59 -37.61 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.58 -38.17 9.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.496 ' N ' ' CD1' ' A' ' 12' ' ' ILE . 1.1 mp -57.16 -43.65 81.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.568 1.167 . . . . 0.0 109.346 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.6 tp -72.93 -23.44 60.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.5 m -97.65 6.54 47.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 108.303 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -108.65 -27.62 9.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 0.0 110.979 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -93.7 -43.48 8.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.474 ' CD1' ' N ' ' A' ' 18' ' ' ALA . 0.0 OUTLIER -49.19 -45.36 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.474 ' N ' ' CD1' ' A' ' 17' ' ' LEU . . . -40.01 -69.09 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 20.8 p -65.72 -34.04 77.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.954 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . 0.445 ' CB ' ' HA ' ' A' ' 17' ' ' LEU . 4.3 t-160 . . . . . 0 C--N 1.324 -0.542 0 O-C-N 124.509 1.131 . . . . 0.0 109.6 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 110.376 -0.231 . . . . 0.0 110.376 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' THR . 14.0 m95 -42.3 -38.95 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 108.007 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.568 ' CZ2' HG23 ' A' ' 10' ' ' VAL . 2.4 p-90 -81.22 -43.11 19.73 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.027 -1.101 . . . . 0.0 108.027 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.568 HG23 ' CZ2' ' A' ' 9' ' ' TRP . 95.4 t -51.48 -28.1 7.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -75.48 -32.21 60.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.283 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.431 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.6 mp -63.85 -48.74 84.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.408 HD11 ' CZ3' ' A' ' 9' ' ' TRP . 0.9 OUTLIER -66.63 -19.07 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -98.27 -10.06 24.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 108.326 179.93 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -100.5 -37.47 8.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 110.99 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.58 -22.62 58.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -93.21 -29.2 15.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.431 1.082 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.3 -79.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 69.0 p -43.54 -50.17 7.25 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.541 1.151 . . . . 0.0 110.048 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 4.5 t-80 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 109.572 -179.987 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.461 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.1 m . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.36 -0.237 . . . . 0.0 110.36 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.47 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -41.73 -38.67 1.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.955 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.573 ' CZ3' ' HA ' ' A' ' 10' ' ' VAL . 2.2 p-90 -77.67 -46.67 21.25 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.573 ' HA ' ' CZ3' ' A' ' 9' ' ' TRP . 88.3 t -42.77 -37.19 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -47.6 -39.36 16.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.4 mp -57.82 -44.58 86.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.244 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.41 -23.5 63.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.2 m -98.16 3.12 49.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.15 . . . . 0.0 108.297 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -109.94 -26.68 9.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.939 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 4.7 mp -95.03 -48.03 6.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.165 . . . . 0.0 109.301 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 6.3 tt -53.48 -31.35 45.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.75 -80.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.461 1.101 . . . . 0.0 109.255 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 20' ' ' HIS . 41.5 p -45.22 -53.16 8.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.987 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . 0.407 ' C ' ' O ' ' A' ' 19' ' ' SER . 35.0 m80 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 109.579 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 4.2 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.359 -0.237 . . . . 0.0 110.359 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.469 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -41.97 -38.37 1.58 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 0.0 107.98 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.576 ' CZ3' ' HA ' ' A' ' 10' ' ' VAL . 2.4 p-90 -77.57 -46.52 21.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 108.043 179.939 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.576 ' HA ' ' CZ3' ' A' ' 9' ' ' TRP . 75.4 t -42.91 -37.73 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.266 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -48.14 -40.95 25.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.417 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.8 mp -59.71 -43.43 91.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.0 -24.42 66.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.115 . . . . 0.0 109.35 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 84.1 m -95.37 -9.83 31.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 0.0 108.395 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -100.86 -14.51 17.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 111.013 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.487 ' CD2' ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -99.78 -50.7 3.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.266 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.487 ' N ' ' CD2' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -55.32 -31.31 61.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.147 . . . . 0.0 109.242 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.415 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.49 -70.42 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.2 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' HIS . 23.1 t -51.44 -54.52 26.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.017 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . 0.401 ' C ' ' O ' ' A' ' 19' ' ' SER . 70.8 m80 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.578 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.469 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 18.7 m . . . . . 0 N--CA 1.454 -0.247 0 CA-C-O 120.556 0.217 . . . . 0.0 110.433 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.42 ' C ' ' O ' ' A' ' 7' ' ' THR . 0.2 OUTLIER -41.02 -42.05 1.82 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 108.007 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.571 ' CZ2' HG21 ' A' ' 10' ' ' VAL . 2.2 p-90 -74.65 -47.14 33.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 107.974 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.571 HG21 ' CZ2' ' A' ' 9' ' ' TRP . 81.1 t -42.39 -37.95 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.39 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.54 -39.04 6.96 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.441 1.088 . . . . 0.0 109.304 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.42 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -60.07 -47.27 92.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mm? -67.2 -18.69 65.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.7 t -101.91 -1.42 32.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 108.219 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.441 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -107.81 -18.38 13.83 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.506 1.129 . . . . 0.0 111.078 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -99.27 -27.35 13.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.599 1.187 . . . . 0.0 109.279 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -84.43 -23.29 30.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.256 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.18 -82.58 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 109.263 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -43.83 -52.25 6.85 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.432 1.083 . . . . 0.0 109.965 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 13.5 t-80 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.586 -179.939 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' VAL . 18.0 m . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.394 -0.224 . . . . 0.0 110.394 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.455 ' CE3' ' C ' ' A' ' 8' ' ' TRP . 0.7 OUTLIER -40.88 -43.11 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 108.015 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.585 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.8 p-90 -72.89 -48.28 38.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 107.979 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.585 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 72.4 t -43.11 -36.77 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.33 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.2 -35.55 3.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 179.935 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.404 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -63.91 -44.55 98.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.429 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.4 OUTLIER -69.78 -18.17 63.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.2 m -100.46 -8.47 23.15 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.574 1.171 . . . . 0.0 108.289 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.449 ' N ' ' O ' ' A' ' 11' ' ' ALA . 1.9 tpt -101.53 -40.99 6.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.979 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.35 -25.56 62.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . 0.2 OUTLIER -89.13 -30.43 18.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -40.27 -79.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -43.24 -49.93 6.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 110.028 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.531 1.145 . . . . 0.0 109.586 179.988 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.468 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 7.0 m . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.392 -0.225 . . . . 0.0 110.392 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 5.4 m95 -45.33 -31.07 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 108.047 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.463 ' C ' ' CE3' ' A' ' 9' ' ' TRP . 3.4 p-90 -88.36 -40.05 13.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.487 1.117 . . . . 0.0 107.99 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.468 ' CG2' ' HA ' ' A' ' 7' ' ' THR . 90.6 t -53.5 -26.94 13.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.085 . . . . 0.0 109.287 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -73.18 -30.45 63.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.407 1.067 . . . . 0.0 109.274 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.416 HD11 ' N ' ' A' ' 12' ' ' ILE . 1.7 mp -68.01 -39.57 81.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -76.25 -17.1 59.64 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.459 1.1 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.4 m -104.57 -3.81 23.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.464 1.102 . . . . 0.0 108.322 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -100.34 -25.89 14.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.936 -179.868 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 19' ' ' SER . 0.2 OUTLIER -91.52 -61.23 1.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -40.28 -35.19 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 109.318 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -63.66 -52.98 58.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 16' ' ' LEU . 23.8 m -90.67 24.21 2.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.135 . . . . 0.0 109.977 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.393 1.058 . . . . 0.0 109.606 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.46 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 52.4 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.395 -0.224 . . . . 0.0 110.395 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.421 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.37 -41.26 1.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 107.984 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.578 ' CZ2' HG21 ' A' ' 10' ' ' VAL . 2.8 p-90 -75.4 -46.44 32.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.506 1.128 . . . . 0.0 107.967 -179.923 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.578 HG21 ' CZ2' ' A' ' 9' ' ' TRP . 84.0 t -42.71 -39.18 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.25 -33.23 1.51 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.519 ' N ' ' CD1' ' A' ' 12' ' ' ILE . 0.9 OUTLIER -59.14 -47.35 90.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.961 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.425 ' N ' ' O ' ' A' ' 10' ' ' VAL . 3.6 mp -73.36 -20.6 60.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.254 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.6 t -97.28 6.3 48.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 108.295 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.407 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -106.29 -22.69 12.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.587 1.18 . . . . 0.0 110.952 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -98.6 -59.51 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -42.0 -30.61 0.28 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -54.89 -62.72 1.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.327 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 11.5 p -91.03 27.72 1.77 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . 0.437 ' ND1' ' C ' ' A' ' 20' ' ' HIS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.577 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 1.1 m . . . . . 0 N--CA 1.454 -0.236 0 N-CA-C 110.366 -0.235 . . . . 0.0 110.366 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 6.5 m95 -53.33 -32.67 50.15 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.547 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.4 p-90 -89.17 -40.88 12.58 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.917 -1.142 . . . . 0.0 107.917 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.547 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 93.1 t -52.79 -24.92 7.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.375 1.047 . . . . 0.0 109.335 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -79.45 -27.53 41.63 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.405 1.066 . . . . 0.0 109.252 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.449 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.5 mp -68.43 -47.83 75.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.245 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -68.82 -17.59 64.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 20.4 m -100.81 -10.84 20.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 108.301 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -98.82 -18.85 17.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.075 . . . . 0.0 110.968 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.498 ' CD2' ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -93.67 -50.56 5.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.498 ' N ' ' CD2' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -58.58 -28.74 65.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.339 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.402 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.74 -77.18 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 0.0 109.335 179.917 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 54.1 p -43.49 -46.92 7.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.021 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 109.599 -179.975 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.4 m . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.424 ' CE3' ' C ' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.04 -41.47 1.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.577 1.173 . . . . 0.0 108.044 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.582 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.7 p-90 -74.3 -47.95 31.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 108.027 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.582 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 73.6 t -42.95 -37.3 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 0.0 109.313 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.18 -34.86 2.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.242 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.409 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.5 mp -63.91 -44.15 97.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.5 OUTLIER -72.94 -16.61 61.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.296 -179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.0 m -105.59 2.63 28.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 108.348 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -107.14 -31.78 8.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -91.37 -58.49 2.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -39.69 -35.77 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -57.68 -59.15 5.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 88.2 p -91.36 30.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.041 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.576 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.448 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.1 m . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.383 -0.229 . . . . 0.0 110.383 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.445 ' CE3' ' C ' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.06 -42.69 2.01 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.927 -1.138 . . . . 0.0 107.927 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.574 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.1 p-90 -73.73 -47.49 38.92 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.574 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 72.0 t -42.56 -37.74 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 109.328 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.47 -35.07 2.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.556 1.16 . . . . 0.0 109.299 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.439 ' N ' ' CD1' ' A' ' 12' ' ' ILE . 1.3 mp -61.92 -47.16 94.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 10' ' ' VAL . 1.2 mp -70.28 -17.33 63.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -103.04 1.04 32.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.361 1.038 . . . . 0.0 108.302 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 4.7 tpt -101.6 -31.93 10.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.154 . . . . 0.0 110.953 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.458 ' O ' ' N ' ' A' ' 18' ' ' ALA . 0.7 OUTLIER -88.56 -63.75 1.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.416 1.072 . . . . 0.0 109.243 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.435 ' C ' ' O ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -37.61 -32.55 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 16' ' ' LEU . . . -55.15 -69.58 0.13 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 75.0 m -90.21 16.61 8.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.575 1.172 . . . . 0.0 110.053 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 19.0 t-80 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.558 1.161 . . . . 0.0 109.596 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.473 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.514 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -43.48 -37.7 2.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 108.001 180.0 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.577 ' CZ2' HG23 ' A' ' 10' ' ' VAL . 4.0 p-90 -79.35 -43.52 23.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 107.994 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.577 HG23 ' CZ2' ' A' ' 9' ' ' TRP . 92.3 t -45.17 -35.41 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -53.34 -40.48 64.93 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.46 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.5 mp -59.95 -47.83 90.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.52 -27.23 64.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -90.14 -22.47 21.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 108.252 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.14 -1.92 56.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.978 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.538 ' CD1' ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -112.51 -46.62 3.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.538 ' N ' ' CD1' ' A' ' 16' ' ' LEU . 13.1 tp -55.8 -35.53 66.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 109.319 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.6 -78.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 1.165 . . . . 0.0 109.279 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.74 -34.47 71.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 109.947 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . 0.445 ' CB ' ' HA ' ' A' ' 17' ' ' LEU . 4.3 t-160 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.584 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.441 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.457 ' CE3' ' C ' ' A' ' 8' ' ' TRP . 0.8 OUTLIER -40.82 -43.07 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.043 -1.095 . . . . 0.0 108.043 179.936 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.577 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.1 p-90 -72.75 -48.08 41.49 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.577 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 79.4 t -43.5 -36.29 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.274 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.97 -34.69 4.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.243 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.404 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -66.12 -44.59 91.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.453 1.096 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.411 ' N ' ' O ' ' A' ' 10' ' ' VAL . 2.0 mt -68.95 -16.86 63.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 8.9 t -102.15 -11.96 18.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 108.272 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 2.8 ttp -100.07 -18.28 17.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.489 ' CD2' ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -94.6 -50.67 5.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.99 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.489 ' N ' ' CD2' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -55.78 -32.75 63.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.63 -76.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 89.7 p -47.56 -52.84 16.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.567 1.167 . . . . 0.0 109.999 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 37.8 m80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.108 . . . . 0.0 109.606 -179.962 . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.442 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.3 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.423 -0.214 . . . . 0.0 110.423 . . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.429 ' CE3' ' C ' ' A' ' 8' ' ' TRP . 0.3 OUTLIER -41.01 -42.07 1.81 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.573 1.171 . . . . 0.0 108.019 179.995 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.573 ' CE3' ' HA ' ' A' ' 10' ' ' VAL . 2.5 p-90 -74.4 -47.47 33.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 108.039 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.573 ' HA ' ' CE3' ' A' ' 9' ' ' TRP . 71.3 t -42.21 -37.5 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.274 179.948 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.52 -41.69 14.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.569 1.168 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.411 HD11 ' N ' ' A' ' 12' ' ' ILE . 1.7 mp -57.73 -46.65 86.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -61.89 -28.19 69.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.1 t -87.97 -18.3 29.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.128 . . . . 0.0 108.278 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.29 -3.05 56.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 111.063 179.94 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.537 ' CD1' ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -111.45 -46.3 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 0.0 109.323 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.537 ' N ' ' CD1' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -56.53 -36.78 69.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 109.255 -179.981 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.88 -76.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.416 1.072 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 12.1 m -59.99 -31.94 70.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.998 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . 0.473 ' CB ' ' HA ' ' A' ' 17' ' ' LEU . 4.0 t-160 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 109.652 179.957 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.449 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.4 m . . . . . 0 N--CA 1.454 -0.241 0 N-CA-C 110.421 -0.214 . . . . 0.0 110.421 . . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.441 ' O ' ' CD1' ' A' ' 12' ' ' ILE . 8.9 m95 -44.3 -29.41 0.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 108.024 179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 9' ' ' TRP . . . . . 0.466 ' C ' ' CE3' ' A' ' 9' ' ' TRP . 3.0 p-90 -92.24 -40.78 10.78 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.041 -1.096 . . . . 0.0 108.041 179.979 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.456 HG23 ' CZ2' ' A' ' 9' ' ' TRP . 89.7 t -54.17 -23.89 10.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -81.62 -26.29 34.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 179.948 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.441 ' CD1' ' O ' ' A' ' 8' ' ' TRP . 1.5 mp -69.39 -47.7 71.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.244 -179.888 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.62 -17.86 63.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -99.58 -13.1 19.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 108.284 -179.908 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 15' ' ' MET . . . . . 0.447 ' O ' ' CE ' ' A' ' 15' ' ' MET . 3.0 tpt -95.3 -14.6 23.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.996 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.501 ' CD2' ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -100.16 -51.52 3.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.501 ' N ' ' CD2' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -62.56 -17.0 59.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.593 1.183 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.91 -59.1 3.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 2.1 m -89.62 30.59 1.01 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.003 -179.968 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 20' ' ' HIS . . . . . 0.459 ' HB3' ' HA ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.648 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 18.7 ttp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.556 0.217 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 50.64 84.96 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.1 t30 -154.66 -65.88 0.13 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.317 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.401 ' O ' ' O ' ' A' ' 5' ' ' LEU . 13.3 ttm180 -102.36 -27.26 12.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.334 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.401 ' O ' ' O ' ' A' ' 4' ' ' ARG . 0.2 OUTLIER -54.6 -170.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 128.08 -86.23 0.32 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.526 1.141 . . . . 0.0 111.005 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.427 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -105.79 -18.56 14.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 0.771 . . . . 0.0 110.368 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 11.0 m95 -44.31 -38.21 3.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 107.981 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.515 ' CZ2' HG23 ' A' ' 10' ' ' VAL . 2.5 p-90 -82.18 -43.07 18.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 107.975 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.515 HG23 ' CZ2' ' A' ' 9' ' ' TRP . 97.1 t -50.12 -29.16 5.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -74.53 -33.84 62.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.451 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.6 mp -62.25 -48.9 86.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.53 -21.17 66.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.9 t -96.03 -10.17 29.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 108.25 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -99.53 -39.67 8.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 110.971 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.63 -23.61 61.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.449 ' HB3' ' CD2' ' A' ' 21' ' ' LEU . 1.2 mp -93.38 -28.59 16.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -40.02 -79.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.117 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 93.8 p -43.34 -50.38 6.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.967 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.467 ' HA ' ' CG2' ' A' ' 24' ' ' VAL . 2.2 t-80 -50.18 -38.1 38.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.59 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.449 ' CD2' ' HB3' ' A' ' 17' ' ' LEU . 2.8 pp -111.31 38.25 2.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -144.69 -89.92 0.11 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.007 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 2.6 m -75.86 -23.87 55.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 110.421 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.467 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 2.6 t -67.75 -16.85 21.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.6 mmtt -65.09 139.63 58.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.122 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -172.77 77.51 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.35 -15.18 60.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 110.255 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.404 ' O ' ' O ' ' A' ' 29' ' ' ILE . . . -94.5 77.87 0.94 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.509 1.131 . . . . 0.0 111.009 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . 0.466 ' CG2' ' HG2' ' A' ' 30' ' ' LYS . 0.0 OUTLIER 54.83 169.6 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.531 0.783 . . . . 0.0 109.292 -179.956 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.466 ' HG2' ' CG2' ' A' ' 29' ' ' ILE . 16.3 pttm . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.518 0.199 . . . . 0.0 111.055 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.96 55.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER 169.96 -45.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 8.8 mmm180 -74.21 -19.61 60.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 110.321 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.407 HD11 ' N ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -67.3 169.34 8.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.407 ' N ' HD11 ' A' ' 5' ' ' LEU . . . -150.86 -70.97 0.01 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.452 1.095 . . . . 0.0 110.99 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER -95.37 -15.72 22.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 0.759 . . . . 0.0 110.417 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 7.8 m95 -43.53 -34.5 1.4 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 107.972 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.469 ' C ' ' CE3' ' A' ' 9' ' ' TRP . 3.0 p-90 -86.88 -40.86 14.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 107.974 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.448 HG21 ' CZ2' ' A' ' 9' ' ' TRP . 88.9 t -53.61 -27.0 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -74.74 -30.52 61.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.558 1.161 . . . . 0.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.424 HD11 ' N ' ' A' ' 12' ' ' ILE . 1.6 mp -67.27 -46.4 84.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 179.932 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.6 mp -68.52 -17.37 64.14 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.517 1.136 . . . . 0.0 109.29 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -102.4 -9.12 20.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 108.311 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.1 ttt -103.18 -33.06 9.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.962 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -80.57 -18.42 48.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.456 ' HB3' ' CD1' ' A' ' 21' ' ' LEU . 1.3 mp -101.43 -22.58 14.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.279 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.96 -51.66 2.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 12.2 m -70.92 -40.51 72.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 110.029 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.469 ' HA ' ' CG2' ' A' ' 24' ' ' VAL . 50.3 t-80 -57.28 -30.36 64.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.659 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.456 ' CD1' ' HB3' ' A' ' 17' ' ' LEU . 5.3 mp -108.99 30.77 6.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.9 m -147.83 -95.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 109.977 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 9.8 m -56.66 -23.3 40.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.563 1.164 . . . . 0.0 110.474 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.469 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 2.6 t -78.8 -22.97 12.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 7.2 mmtt -49.73 130.28 20.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.135 . . . . 0.0 109.346 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 178.67 67.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.363 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.33 -23.24 3.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.147 . . . . 0.0 110.27 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.41 ' O ' ' O ' ' A' ' 29' ' ' ILE . . . 37.64 41.33 0.83 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.549 1.156 . . . . 0.0 111.041 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . 0.41 ' O ' ' O ' ' A' ' 28' ' ' GLY . 0.9 OUTLIER -49.72 -97.49 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.502 0.766 . . . . 0.0 109.303 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 17.4 mmtt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.996 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.2 tpp . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.475 0.178 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.24 78.66 0.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -170.77 174.52 4.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.2 mtt-85 -51.24 -21.52 2.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 110.319 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.538 ' CD2' ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER -111.76 161.81 15.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.316 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.538 ' N ' ' CD2' ' A' ' 5' ' ' LEU . . . 174.17 -100.3 0.15 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.438 1.087 . . . . 0.0 110.997 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.45 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 1.1 m -60.28 -18.7 51.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 0.761 . . . . 0.0 110.415 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 2.4 m95 -45.12 -27.89 0.66 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 0.0 108.045 179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.516 ' CD1' ' O ' ' A' ' 6' ' ' GLY . 3.5 p-90 -94.19 -39.26 10.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 107.959 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.45 ' CG2' ' HA ' ' A' ' 7' ' ' THR . 94.6 t -54.44 -24.83 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -75.16 -30.87 60.87 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.538 1.149 . . . . 0.0 109.342 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.407 HD11 ' N ' ' A' ' 12' ' ' ILE . 1.6 mp -66.83 -46.82 84.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.354 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -68.4 -17.33 64.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 49.8 t -102.55 -8.11 21.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.427 1.08 . . . . 0.0 108.293 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.1 ttt -104.32 -36.64 7.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 0.0 111.031 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -76.62 -18.73 58.45 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.45 1.094 . . . . 0.0 109.198 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.431 ' O ' ' N ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -97.24 -29.52 13.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.262 -179.945 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.432 ' O ' ' N ' ' A' ' 22' ' ' SER . . . -40.47 -76.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 0.0 109.273 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -44.71 -48.55 10.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.975 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 2.9 t-80 -52.58 -38.86 60.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.155 . . . . 0.0 109.62 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.431 ' N ' ' O ' ' A' ' 17' ' ' LEU . 10.0 tp -121.23 46.51 2.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.237 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 18' ' ' ALA . 29.6 t -150.35 -83.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.987 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 14.6 t -81.14 -5.24 57.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.464 1.102 . . . . 0.0 110.415 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 3.9 p -54.13 -23.31 9.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.76 -176.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -136.51 57.99 1.75 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -58.92 -96.91 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.553 1.158 . . . . 0.0 110.241 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 142.21 -36.43 1.66 Allowed Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.1 pt -117.62 167.74 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.477 0.751 . . . . 0.0 109.268 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 22.5 mtpp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.345 -179.996 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.512 0.196 . . . . 0.0 110.974 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.407 ' O ' ' N ' ' A' ' 4' ' ' ARG . 0.0 OUTLIER -63.48 -18.51 63.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.246 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 69.83 -65.11 0.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.407 ' N ' ' O ' ' A' ' 2' ' ' LYS . 19.5 mtp180 -62.18 -92.9 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.288 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.416 HD22 ' N ' ' A' ' 6' ' ' GLY . 5.5 tt -49.99 173.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.585 1.178 . . . . 0.0 109.294 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.416 ' N ' HD22 ' A' ' 5' ' ' LEU . . . 99.06 13.95 37.9 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.574 1.171 . . . . 0.0 111.017 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.444 ' O ' ' N ' ' A' ' 10' ' ' VAL . 15.8 m -160.74 -44.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 0.756 . . . . 0.0 110.384 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.436 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.55 -39.7 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 108.006 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.571 ' CZ3' ' HA ' ' A' ' 10' ' ' VAL . 1.8 p-90 -76.58 -47.38 22.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 108.002 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.571 ' HA ' ' CZ3' ' A' ' 9' ' ' TRP . 77.1 t -42.46 -37.07 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -47.21 -41.42 18.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.415 ' O ' ' N ' ' A' ' 16' ' ' LEU . 1.7 mp -57.05 -46.02 84.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.1 mp -66.54 -23.6 66.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.283 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.12 -7.15 43.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 108.264 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -106.21 -28.12 10.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 111.048 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.415 ' N ' ' O ' ' A' ' 12' ' ' ILE . 0.2 OUTLIER -89.72 -49.5 6.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.241 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.0 tp -48.33 -43.91 33.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.932 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -40.3 -72.77 0.06 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.5 ' C ' ' CG2' ' A' ' 24' ' ' VAL . 0.3 OUTLIER -49.31 -53.14 23.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 0.0 109.996 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.421 ' N ' HG22 ' A' ' 24' ' ' VAL . 20.3 m80 -39.44 -45.57 1.54 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.692 179.906 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -122.15 54.41 1.18 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.513 1.133 . . . . 0.0 109.352 179.919 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 70.3 m -157.65 -60.08 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 110.037 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 40.8 p -130.88 23.91 4.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 110.447 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.5 ' CG2' ' C ' ' A' ' 19' ' ' SER . 53.4 t -112.2 -15.05 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.479 ' O ' ' CB ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -76.0 163.59 27.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.266 -179.941 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.479 ' CB ' ' O ' ' A' ' 25' ' ' LYS . . . 82.1 -3.83 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 109.264 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.6 mmm180 -113.26 -30.24 6.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 110.284 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 42.5 39.63 3.41 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.517 1.136 . . . . 0.0 111.024 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.2 mp 56.3 93.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.475 0.75 . . . . 0.0 109.276 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 109.286 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 32.5 mtm . . . . . 0 N--CA 1.452 -0.341 0 CA-C-O 120.501 0.191 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 10.2 pttt -160.53 50.86 0.28 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -167.98 -52.21 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.563 1.164 . . . . 0.0 109.266 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.36 -21.94 65.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.335 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.49 HD12 ' CD1' ' A' ' 8' ' ' TRP . 0.2 OUTLIER -47.17 159.77 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.517 1.136 . . . . 0.0 109.326 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 160.34 42.83 0.02 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.489 1.118 . . . . 0.0 111.003 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -174.51 -42.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 0.77 . . . . 0.0 110.414 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.49 ' CD1' HD12 ' A' ' 5' ' ' LEU . 0.5 OUTLIER -41.13 -41.69 1.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 108.009 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.575 ' CZ3' ' HA ' ' A' ' 10' ' ' VAL . 2.1 p-90 -74.18 -47.73 33.74 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 108.061 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.575 ' HA ' ' CZ3' ' A' ' 9' ' ' TRP . 74.4 t -42.6 -37.84 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.33 -33.95 1.8 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.48 1.112 . . . . 0.0 109.359 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.495 ' N ' ' CD1' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -58.45 -48.5 85.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.337 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.409 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.2 OUTLIER -73.1 -18.89 61.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.1 m -100.44 7.93 43.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.515 1.134 . . . . 0.0 108.284 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -109.54 -30.72 7.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 110.999 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.6 mp -89.21 -46.26 8.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 18' ' ' ALA . 1.8 tt -57.63 -29.92 64.94 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.442 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -39.83 -70.16 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 75.8 m -52.96 -52.33 58.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.994 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.461 ' HA ' ' CG2' ' A' ' 24' ' ' VAL . 64.2 m80 -39.83 -43.87 1.53 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.597 1.186 . . . . 0.0 109.605 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -120.58 52.76 1.14 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.235 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.442 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 75.3 m -160.57 -67.48 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 110.001 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 75.3 p -101.11 -25.94 13.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.591 1.182 . . . . 0.0 110.38 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.461 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 15.4 t -65.71 -15.86 19.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.351 179.907 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.55 164.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 170.63 65.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.285 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -106.64 -34.1 7.43 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.528 1.143 . . . . 0.0 110.27 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -81.44 77.8 2.0 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.528 1.142 . . . . 0.0 111.052 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . 0.487 ' C ' ' CD1' ' A' ' 29' ' ' ILE . 0.4 OUTLIER -94.31 -26.42 4.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.49 0.759 . . . . 0.0 109.282 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.428 1.08 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 15.1 mtt . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.529 0.204 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.41 -179.41 3.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 34.5 p-10 -90.13 171.35 9.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.446 ' O ' ' NH1' ' A' ' 4' ' ' ARG . 0.0 OUTLIER 62.84 13.39 6.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.513 1.133 . . . . 0.0 110.3 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.491 ' CD2' ' C ' ' A' ' 5' ' ' LEU . 0.1 OUTLIER -163.28 -84.28 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 -179.931 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.439 ' N ' ' CD1' ' A' ' 5' ' ' LEU . . . -68.74 59.02 0.5 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.524 1.14 . . . . 0.0 111.006 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.466 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 2.1 m -164.62 -44.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 0.746 . . . . 0.0 110.456 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.408 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.6 -41.27 2.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 107.972 179.973 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.568 ' CZ3' ' HA ' ' A' ' 10' ' ' VAL . 2.5 p-90 -75.4 -46.51 32.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 108.022 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.568 ' HA ' ' CZ3' ' A' ' 9' ' ' TRP . 81.6 t -42.78 -37.86 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.46 1.1 . . . . 0.0 109.338 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.48 -39.32 10.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.417 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -61.08 -45.47 98.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.308 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.4 mt -67.23 -19.19 65.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.336 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.1 m -101.6 -4.51 26.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 108.325 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -107.97 -32.41 7.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.944 -179.945 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -86.93 -45.2 11.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.549 1.156 . . . . 0.0 109.242 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 8.9 tt -54.42 -39.14 67.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -39.91 -68.12 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.344 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 85.3 p -52.73 -53.13 52.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 110.013 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.467 ' HA ' ' CG2' ' A' ' 24' ' ' VAL . 33.1 m80 -39.51 -45.22 1.53 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.443 1.089 . . . . 0.0 109.552 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.2 tp -119.74 52.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.498 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 46.0 t -159.81 -67.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.978 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 16.8 m -101.94 -27.76 12.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 110.368 -179.94 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.467 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 18.4 t -62.79 -16.04 16.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.5 mmtm -40.51 148.13 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.257 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 60.22 68.12 0.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.574 1.172 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -53.04 -20.39 3.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 110.31 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -84.79 60.58 4.79 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.608 1.193 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . 0.445 ' CG2' ' N ' ' A' ' 30' ' ' LYS . 19.2 mm 63.54 -105.33 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.572 0.807 . . . . 0.0 109.258 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.445 ' N ' ' CG2' ' A' ' 29' ' ' ILE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 CA-C-O 120.495 0.188 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.85 66.68 0.26 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.167 . . . . 0.0 109.306 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -168.15 167.04 12.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.289 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 65.7 mtt-85 -114.51 -0.77 13.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.516 ' CD2' ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER -161.45 174.41 13.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 109.381 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.603 ' O ' ' CD1' ' A' ' 9' ' ' TRP . . . 88.78 -34.94 3.74 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.438 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 0.9 OUTLIER -46.19 -24.97 0.52 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 0.777 . . . . 0.0 110.356 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 9.6 m95 -56.08 -34.19 65.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 108.017 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.603 ' CD1' ' O ' ' A' ' 6' ' ' GLY . 3.9 p-90 -84.66 -40.69 17.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 107.954 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.568 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 95.9 t -50.13 -30.97 7.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.411 1.069 . . . . 0.0 109.24 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -73.76 -30.91 63.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.339 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.47 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.6 mp -65.0 -48.55 83.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.232 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.8 -18.1 64.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.113 . . . . 0.0 109.327 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.7 m -100.76 -6.56 24.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 108.321 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -102.56 -32.15 10.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.978 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -83.59 -43.09 16.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . 0.3 OUTLIER -68.27 -24.74 64.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.287 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.485 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -39.73 -69.63 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 20' ' ' HIS . 0.5 OUTLIER -54.41 -51.13 65.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.438 1.087 . . . . 0.0 109.903 -179.919 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.405 ' N ' HG23 ' A' ' 24' ' ' VAL . 68.3 m80 -39.66 -45.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.615 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 tt -120.64 53.88 1.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 109.288 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 46.3 t -160.02 -69.44 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.167 . . . . 0.0 110.011 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 43.2 m -102.34 -15.3 16.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.369 1.043 . . . . 0.0 110.447 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.405 HG23 ' N ' ' A' ' 20' ' ' HIS . 53.0 t -82.22 -15.65 11.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 109.335 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -86.86 127.58 35.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 109.283 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -175.61 59.16 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.462 1.101 . . . . 0.0 109.373 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.72 -19.24 20.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 110.262 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -41.18 -47.84 4.41 Favored Glycine 0 CA--C 1.531 1.084 0 O-C-N 124.47 1.106 . . . . 0.0 110.95 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.1 mp -120.69 103.02 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.576 0.81 . . . . 0.0 109.368 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.929 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.53 0.205 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 16.3 pttt -98.83 178.15 5.05 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.428 1.08 . . . . 0.0 109.278 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 31.4 m-20 -111.42 96.72 6.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.97 -10.14 59.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 110.297 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.492 ' CD1' ' CD1' ' A' ' 8' ' ' TRP . 26.4 tp -167.73 169.06 12.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 93.66 7.07 61.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 111.024 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 17.6 m -160.41 -47.48 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 0.789 . . . . 0.0 110.354 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.492 ' CD1' ' CD1' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -41.81 -37.0 1.15 Allowed 'General case' 0 C--N 1.324 -0.535 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.575 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.6 p-90 -78.85 -47.47 16.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 107.975 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.575 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 70.1 t -42.59 -37.61 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.58 -38.17 9.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.496 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 1.1 mp -57.16 -43.65 81.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.568 1.167 . . . . 0.0 109.346 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.6 tp -72.93 -23.44 60.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.5 m -97.65 6.54 47.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 108.303 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -108.65 -27.62 9.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 0.0 110.979 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -93.7 -43.48 8.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.474 ' CD1' ' N ' ' A' ' 18' ' ' ALA . 0.0 OUTLIER -49.19 -45.36 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.474 ' N ' ' CD1' ' A' ' 17' ' ' LEU . . . -40.01 -69.09 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 20.8 p -65.72 -34.04 77.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.954 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.462 ' HA ' ' CG2' ' A' ' 24' ' ' VAL . 4.3 t-160 -45.85 -40.14 9.47 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.509 1.131 . . . . 0.0 109.6 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 7.5 tp -114.95 45.65 1.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -140.72 -74.63 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.986 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 6.3 m -112.9 -10.47 13.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 110.407 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.462 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 2.8 t -64.95 -22.71 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 0.0 109.376 179.935 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.9 127.72 32.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.108 . . . . 0.0 109.244 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -174.87 -58.24 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.491 1.119 . . . . 0.0 109.247 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -83.23 -21.73 33.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 110.278 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 100.59 -36.12 4.37 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.437 1.086 . . . . 0.0 111.005 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.0 mt 66.39 -103.22 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.515 0.773 . . . . 0.0 109.322 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.32 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 mtt . . . . . 0 N--CA 1.452 -0.342 0 CA-C-O 120.543 0.211 . . . . 0.0 111.072 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.62 162.1 14.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.275 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . 0.479 ' O ' ' CG ' ' A' ' 4' ' ' ARG . 2.6 m-20 -91.96 79.48 5.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.479 ' CG ' ' O ' ' A' ' 3' ' ' ASN . 8.4 mtm180 -166.99 -92.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 110.363 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.7 tp 76.79 -140.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 0.0 109.259 179.883 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 115.71 -75.27 0.26 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.562 1.164 . . . . 0.0 111.043 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -108.32 -20.11 13.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 0.792 . . . . 0.0 110.376 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' THR . 14.0 m95 -42.3 -38.95 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 108.007 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.568 ' CZ2' HG23 ' A' ' 10' ' ' VAL . 2.4 p-90 -81.22 -43.11 19.73 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.027 -1.101 . . . . 0.0 108.027 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.568 HG23 ' CZ2' ' A' ' 9' ' ' TRP . 95.4 t -51.48 -28.1 7.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -75.48 -32.21 60.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.283 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.431 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.6 mp -63.85 -48.74 84.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.408 HD11 ' CZ3' ' A' ' 9' ' ' TRP . 0.9 OUTLIER -66.63 -19.07 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -98.27 -10.06 24.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 108.326 179.93 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -100.5 -37.47 8.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 110.99 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.58 -22.62 58.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' A' ' 21' ' ' LEU . 3.2 mm? -93.21 -29.2 15.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.431 1.082 . . . . 0.0 109.299 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -40.3 -79.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 69.0 p -43.54 -50.17 7.25 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.541 1.151 . . . . 0.0 110.048 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.417 ' O ' ' CG2' ' A' ' 24' ' ' VAL . 4.5 t-80 -50.46 -37.77 40.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 109.572 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.442 ' N ' ' O ' ' A' ' 18' ' ' ALA . 6.4 tp -125.3 49.82 1.86 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.407 ' N ' ' O ' ' A' ' 18' ' ' ALA . 28.7 m -150.71 -61.2 0.19 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 109.942 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 9.2 t -95.52 -19.34 19.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.377 -179.93 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.417 ' CG2' ' O ' ' A' ' 20' ' ' HIS . 3.3 t -52.3 -22.41 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.278 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.26 130.71 42.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -133.06 -60.81 0.85 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.262 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.94 -21.56 12.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 110.3 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 45.11 32.5 3.43 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 44.5 mm 54.28 -103.89 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 0.774 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 13.5 ptpt . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 -179.938 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.8 ptp . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.514 0.197 . . . . 0.0 111.053 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 39.4 mtpt -76.77 -103.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.479 1.112 . . . . 0.0 109.308 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 26.9 t30 -164.53 -44.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.328 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -50.82 -22.12 2.01 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.432 1.082 . . . . 0.0 110.358 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.445 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.4 OUTLIER -165.09 -152.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 109.275 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 38.58 29.52 0.08 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.486 1.116 . . . . 0.0 111.008 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.461 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.1 m -172.06 -49.5 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.475 0.75 . . . . 0.0 110.36 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.47 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -41.73 -38.67 1.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.955 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.573 ' CZ3' ' HA ' ' A' ' 10' ' ' VAL . 2.2 p-90 -77.67 -46.67 21.25 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.573 ' HA ' ' CZ3' ' A' ' 9' ' ' TRP . 88.3 t -42.77 -37.19 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -47.6 -39.36 16.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.4 mp -57.82 -44.58 86.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.244 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.41 -23.5 63.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 0.0 109.337 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.2 m -98.16 3.12 49.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.15 . . . . 0.0 108.297 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -109.94 -26.68 9.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.939 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 4.7 mp -95.03 -48.03 6.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.165 . . . . 0.0 109.301 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 6.3 tt -53.48 -31.35 45.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.75 -80.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.461 1.101 . . . . 0.0 109.255 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.44 ' O ' ' N ' ' A' ' 22' ' ' SER . 41.5 p -45.22 -53.16 8.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.987 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.475 ' HA ' ' CG2' ' A' ' 24' ' ' VAL . 35.0 m80 -39.58 -41.94 1.1 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 109.579 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -114.69 46.71 1.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.237 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 19' ' ' SER . 1.4 t -139.71 -70.85 0.39 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.009 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 9.3 t -125.48 0.87 7.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 110.393 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.475 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 2.9 t -70.08 -20.41 23.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.458 ' C ' ' CD ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -42.91 163.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 0.0 109.261 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 171.16 -71.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.163 . . . . 0.0 109.283 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.441 ' O ' ' N ' ' A' ' 29' ' ' ILE . 0.0 OUTLIER -58.66 -21.72 54.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.308 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 30' ' ' LYS . . . 63.56 -76.03 0.04 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . 0.441 ' N ' ' O ' ' A' ' 27' ' ' ARG . 51.9 mt -42.91 97.36 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.497 0.763 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLY . 35.9 mttp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 109.321 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.2 ttm . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.509 0.195 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 46.61 91.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 5.2 m-20 -122.98 123.47 40.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.467 1.104 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 4.3 mtt-85 -112.55 -21.93 11.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -178.79 164.17 1.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.087 . . . . 0.0 109.267 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 62.38 16.18 53.82 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.529 1.143 . . . . 0.0 111.008 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 4.2 m -162.2 -47.94 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 0.758 . . . . 0.0 110.359 -179.914 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.469 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -41.97 -38.37 1.58 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 0.0 107.98 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.576 ' CZ3' ' HA ' ' A' ' 10' ' ' VAL . 2.4 p-90 -77.57 -46.52 21.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 108.043 179.939 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.576 ' HA ' ' CZ3' ' A' ' 9' ' ' TRP . 75.4 t -42.91 -37.73 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.266 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -48.14 -40.95 25.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.417 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.8 mp -59.71 -43.43 91.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -66.0 -24.42 66.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.115 . . . . 0.0 109.35 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 84.1 m -95.37 -9.83 31.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 0.0 108.395 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -100.86 -14.51 17.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 111.013 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.487 ' CD2' ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -99.78 -50.7 3.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.266 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.487 ' N ' ' CD2' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -55.32 -31.31 61.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.147 . . . . 0.0 109.242 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -39.49 -70.42 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.2 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' HIS . 23.1 t -51.44 -54.52 26.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.017 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.468 ' HA ' ' CG2' ' A' ' 24' ' ' VAL . 70.8 m80 -39.58 -42.9 1.23 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.578 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.465 HD21 ' CD2' ' A' ' 17' ' ' LEU . 2.7 mm? -123.01 54.11 1.26 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.498 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 46.7 t -159.29 -61.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 110.058 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 72.7 p -111.78 -29.33 7.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.375 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.468 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 9.6 t -57.0 -77.54 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.464 ' HD3' ' CD1' ' A' ' 21' ' ' LEU . 0.8 OUTLIER -40.44 133.19 1.94 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.332 179.931 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -164.25 66.16 0.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.94 -15.42 13.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.373 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -145.35 43.52 0.93 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.488 1.117 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.8 mm -121.55 89.25 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.495 0.762 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.546 1.154 . . . . 0.0 109.379 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 CA-C-O 120.572 0.225 . . . . 0.0 111.002 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.82 158.4 22.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . 0.402 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 8.5 t30 -178.26 37.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.402 ' CB ' ' O ' ' A' ' 3' ' ' ASN . 0.0 OUTLIER 76.59 -53.76 0.58 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.587 1.179 . . . . 0.0 110.311 179.94 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 46.29 -169.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 114.9 25.61 3.85 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.556 1.16 . . . . 0.0 110.968 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.469 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 18.7 m -160.06 -43.59 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.537 0.787 . . . . 0.0 110.433 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.42 ' C ' ' O ' ' A' ' 7' ' ' THR . 0.2 OUTLIER -41.02 -42.05 1.82 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 108.007 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.571 ' CZ2' HG21 ' A' ' 10' ' ' VAL . 2.2 p-90 -74.65 -47.14 33.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 107.974 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.571 HG21 ' CZ2' ' A' ' 9' ' ' TRP . 81.1 t -42.39 -37.95 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.39 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.54 -39.04 6.96 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.441 1.088 . . . . 0.0 109.304 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.42 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -60.07 -47.27 92.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mm? -67.2 -18.69 65.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.7 t -101.91 -1.42 32.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 108.219 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.441 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -107.81 -18.38 13.83 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.506 1.129 . . . . 0.0 111.078 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -99.27 -27.35 13.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.599 1.187 . . . . 0.0 109.279 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.442 ' O ' ' N ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -84.43 -23.29 30.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.256 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -41.18 -82.58 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 109.263 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -43.83 -52.25 6.85 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.432 1.083 . . . . 0.0 109.965 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.456 ' HA ' ' CG2' ' A' ' 24' ' ' VAL . 13.5 t-80 -47.6 -34.57 8.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.586 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.442 ' N ' ' O ' ' A' ' 17' ' ' LEU . 10.3 tp -116.55 41.88 2.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 109.345 179.938 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -138.15 -70.75 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 110.006 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 13.0 t -107.58 -25.06 11.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.388 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.456 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 2.8 t -55.24 -70.6 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.346 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.75 178.82 0.07 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 0.0 109.269 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 58.54 64.45 1.46 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.88 22.94 3.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.61 1.194 . . . . 0.0 110.326 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -115.42 69.94 0.26 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.505 1.128 . . . . 0.0 110.91 -179.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.5 mt -52.42 -22.78 3.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.533 0.784 . . . . 0.0 109.296 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.443 1.089 . . . . 0.0 109.254 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.468 0.175 . . . . 0.0 111.032 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.09 166.68 24.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 109.269 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 25.9 t30 65.28 171.27 0.21 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.359 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.52 11.78 7.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 110.319 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.492 ' C ' ' CD1' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -66.01 161.04 22.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.448 1.092 . . . . 0.0 109.259 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.412 ' N ' ' CD2' ' A' ' 5' ' ' LEU . . . 140.3 -12.77 3.02 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.459 1.099 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' VAL . 18.0 m -114.7 -38.56 3.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 0.746 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.455 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.7 OUTLIER -40.88 -43.11 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 108.015 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.585 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.8 p-90 -72.89 -48.28 38.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 107.979 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.585 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 72.4 t -43.11 -36.77 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.33 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.2 -35.55 3.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 179.935 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.404 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -63.91 -44.55 98.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.429 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.4 OUTLIER -69.78 -18.17 63.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.2 m -100.46 -8.47 23.15 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.574 1.171 . . . . 0.0 108.289 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.449 ' N ' ' O ' ' A' ' 11' ' ' ALA . 1.9 tpt -101.53 -40.99 6.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.979 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.35 -25.56 62.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -89.13 -30.43 18.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.436 ' O ' ' N ' ' A' ' 22' ' ' SER . . . -40.27 -79.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -43.24 -49.93 6.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 110.028 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.474 ' O ' ' CG2' ' A' ' 24' ' ' VAL . 1.8 t-80 -50.5 -39.91 49.81 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.531 1.145 . . . . 0.0 109.586 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.434 ' N ' ' O ' ' A' ' 18' ' ' ALA . 0.4 OUTLIER -123.59 49.14 1.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.311 179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 18' ' ' ALA . 29.4 t -149.62 -62.9 0.22 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.986 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 10.1 t -92.45 -19.37 22.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.421 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.474 ' CG2' ' O ' ' A' ' 20' ' ' HIS . 3.2 t -52.51 -22.15 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -58.26 153.89 14.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.222 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -120.83 -50.03 2.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.258 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.416 ' NH2' ' HD3' ' A' ' 30' ' ' LYS . 11.8 mtp180 -77.21 -24.32 51.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.357 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 67.62 -73.37 0.24 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.549 1.155 . . . . 0.0 111.003 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.4 pt -108.78 -103.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.523 0.778 . . . . 0.0 109.335 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.416 ' HD3' ' NH2' ' A' ' 27' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.278 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.456 0.17 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 16.0 mmtm -49.59 152.2 1.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.559 1.162 . . . . 0.0 109.211 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 16.3 p-10 -146.57 56.84 1.17 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.424 ' O ' ' CB ' ' A' ' 5' ' ' LEU . 2.1 mmt180 -130.08 10.57 5.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.313 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.54 ' CD1' ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER 168.72 -46.53 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.573 ' O ' ' CD1' ' A' ' 9' ' ' TRP . . . -48.02 -100.16 0.01 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.422 1.076 . . . . 0.0 110.99 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.468 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 7.0 m -49.64 -26.69 3.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 0.758 . . . . 0.0 110.392 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . . . . . . . . . 5.4 m95 -45.33 -31.07 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 108.047 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.573 ' CD1' ' O ' ' A' ' 6' ' ' GLY . 3.4 p-90 -88.36 -40.05 13.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.487 1.117 . . . . 0.0 107.99 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.468 ' CG2' ' HA ' ' A' ' 7' ' ' THR . 90.6 t -53.5 -26.94 13.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.085 . . . . 0.0 109.287 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -73.18 -30.45 63.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.407 1.067 . . . . 0.0 109.274 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.416 HD11 ' N ' ' A' ' 12' ' ' ILE . 1.7 mp -68.01 -39.57 81.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -76.25 -17.1 59.64 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.459 1.1 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.4 m -104.57 -3.81 23.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.464 1.102 . . . . 0.0 108.322 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -100.34 -25.89 14.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.936 -179.868 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 19' ' ' SER . 0.2 OUTLIER -91.52 -61.23 1.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -40.28 -35.19 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 109.318 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.473 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -63.66 -52.98 58.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.468 ' C ' ' CG2' ' A' ' 24' ' ' VAL . 23.8 m -90.67 24.21 2.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.135 . . . . 0.0 109.977 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.583 ' CE1' ' HB2' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -112.0 -41.46 3.98 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.393 1.058 . . . . 0.0 109.606 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.583 ' HB2' ' CE1' ' A' ' 20' ' ' HIS . 0.1 OUTLIER -155.65 34.92 0.36 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.263 -179.929 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.473 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 0.1 OUTLIER -133.6 -68.07 0.58 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.875 -179.921 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 79.1 p -101.74 20.93 15.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.408 -179.9 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.468 ' CG2' ' C ' ' A' ' 19' ' ' SER . 2.2 t -83.65 -12.97 11.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -59.98 150.87 27.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -134.2 -64.97 0.67 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.325 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.499 ' CZ ' ' O ' ' A' ' 29' ' ' ILE . 0.0 OUTLIER -49.7 -22.57 1.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.335 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 63.52 -76.13 0.04 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.511 1.132 . . . . 0.0 110.987 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . 0.499 ' O ' ' CZ ' ' A' ' 27' ' ' ARG . 43.8 mm -105.68 -102.92 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.78 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 6.5 mtpt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.103 . . . . 0.0 109.373 179.998 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.348 0 CA-C-O 120.523 0.201 . . . . 0.0 111.086 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.3 ttmt 69.95 137.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . 0.462 HD21 ' N ' ' A' ' 8' ' ' TRP . 17.2 m120 -54.54 -85.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 76.64 -53.83 0.58 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.429 1.08 . . . . 0.0 110.264 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -178.22 163.88 1.71 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.568 1.167 . . . . 0.0 109.3 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.401 ' O ' ' OG1' ' A' ' 7' ' ' THR . . . 63.01 15.75 56.54 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.58 1.175 . . . . 0.0 110.995 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.46 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 52.4 m -158.24 -47.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 0.768 . . . . 0.0 110.395 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.462 ' N ' HD21 ' A' ' 3' ' ' ASN . 0.1 OUTLIER -41.37 -41.26 1.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 107.984 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.578 ' CZ2' HG21 ' A' ' 10' ' ' VAL . 2.8 p-90 -75.4 -46.44 32.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.506 1.128 . . . . 0.0 107.967 -179.923 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.578 HG21 ' CZ2' ' A' ' 9' ' ' TRP . 84.0 t -42.71 -39.18 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.25 -33.23 1.51 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.519 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 0.9 OUTLIER -59.14 -47.35 90.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.961 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.425 ' N ' ' O ' ' A' ' 10' ' ' VAL . 3.6 mp -73.36 -20.6 60.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.254 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.6 t -97.28 6.3 48.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 108.295 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.407 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -106.29 -22.69 12.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.587 1.18 . . . . 0.0 110.952 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -98.6 -59.51 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -42.0 -30.61 0.28 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.434 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -54.89 -62.72 1.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.327 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.429 ' HA ' ' CB ' ' A' ' 23' ' ' THR . 11.5 p -91.03 27.72 1.77 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.531 ' HD1' ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -126.38 -43.43 1.77 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.577 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.531 ' N ' ' HD1' ' A' ' 20' ' ' HIS . 1.7 tt -104.0 4.02 34.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.569 1.168 . . . . 0.0 109.316 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.434 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 0.7 OUTLIER -128.01 -70.5 0.69 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.112 . . . . 0.0 109.974 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.429 ' CB ' ' HA ' ' A' ' 19' ' ' SER . 97.6 m -52.08 -21.96 3.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.107 . . . . 0.0 110.386 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.497 ' CG2' ' O ' ' A' ' 20' ' ' HIS . 2.9 t -69.18 -21.12 24.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.19 144.6 26.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.156 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -174.43 -41.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 4.7 mmm-85 -78.31 -69.97 0.52 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.285 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 65.79 -76.1 0.11 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.517 1.136 . . . . 0.0 110.94 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.6 mp 41.58 90.16 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.451 0.736 . . . . 0.0 109.324 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.2 mmtt . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 109.341 179.952 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.2 mtt . . . . . 0 N--CA 1.452 -0.346 0 CA-C-O 120.509 0.195 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -23.15 15.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . 0.425 ' OD1' ' NE1' ' A' ' 8' ' ' TRP . 0.8 OUTLIER 57.06 103.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 109.283 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.411 ' HD2' ' N ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -141.77 -45.22 0.35 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.599 1.187 . . . . 0.0 110.323 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.411 ' N ' ' HD2' ' A' ' 4' ' ' ARG . 0.2 OUTLIER -179.21 165.37 1.46 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 145.99 -84.33 0.18 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.471 1.107 . . . . 0.0 110.927 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 1.1 m -99.77 -8.27 24.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 0.776 . . . . 0.0 110.366 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.425 ' NE1' ' OD1' ' A' ' 3' ' ' ASN . 6.5 m95 -53.33 -32.67 50.15 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.547 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.4 p-90 -89.17 -40.88 12.58 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.917 -1.142 . . . . 0.0 107.917 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.547 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 93.1 t -52.79 -24.92 7.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.375 1.047 . . . . 0.0 109.335 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -79.45 -27.53 41.63 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.405 1.066 . . . . 0.0 109.252 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.449 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.5 mp -68.43 -47.83 75.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.245 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -68.82 -17.59 64.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 20.4 m -100.81 -10.84 20.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 108.301 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -98.82 -18.85 17.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.075 . . . . 0.0 110.968 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.498 ' CD2' ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -93.67 -50.56 5.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.498 ' N ' ' CD2' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -58.58 -28.74 65.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.339 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 22' ' ' SER . . . -39.74 -77.18 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 0.0 109.335 179.917 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 54.1 p -43.49 -46.92 7.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.021 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.486 ' O ' ' CG2' ' A' ' 24' ' ' VAL . 1.4 t-80 -54.48 -40.16 68.2 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 109.599 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 17' ' ' LEU . 0.3 OUTLIER -119.14 44.78 2.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.159 . . . . 0.0 109.325 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' ALA . 22.7 t -148.0 -73.69 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.999 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 5.9 m -77.68 -17.94 57.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.447 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.486 ' CG2' ' O ' ' A' ' 20' ' ' HIS . 3.0 t -56.97 -22.77 16.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.18 126.35 27.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 170.97 84.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 109.268 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.414 ' HD3' ' N ' ' A' ' 27' ' ' ARG . 1.1 mpt_? -68.87 -96.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 110.307 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -108.85 7.5 33.46 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.498 1.124 . . . . 0.0 111.044 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.1 pt -129.5 174.72 12.02 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.425 0.721 . . . . 0.0 109.27 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 6.2 ptpp? . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.218 179.963 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 CA-C-O 120.485 0.183 . . . . 0.0 111.054 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.4 mtpp -49.55 143.48 6.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 -179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -49.93 110.74 0.42 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 76.64 -53.81 0.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 110.299 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.444 ' CD2' ' N ' ' A' ' 6' ' ' GLY . 7.5 tt -66.69 173.02 3.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.443 1.09 . . . . 0.0 109.269 -179.93 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.444 ' N ' ' CD2' ' A' ' 5' ' ' LEU . . . 103.89 11.25 32.92 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.449 1.093 . . . . 0.0 110.971 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.4 m -167.03 -41.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 0.0 110.393 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.424 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.04 -41.47 1.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.577 1.173 . . . . 0.0 108.044 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.582 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.7 p-90 -74.3 -47.95 31.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 108.027 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.582 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 73.6 t -42.95 -37.3 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 0.0 109.313 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.18 -34.86 2.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.242 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.409 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.5 mp -63.91 -44.15 97.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.5 OUTLIER -72.94 -16.61 61.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.296 -179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.0 m -105.59 2.63 28.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 108.348 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -107.14 -31.78 8.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -91.37 -58.49 2.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -39.69 -35.77 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.508 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -57.68 -59.15 5.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 88.2 p -91.36 30.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.041 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.496 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 0.1 OUTLIER -126.15 -42.96 1.83 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.576 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.4 ' HB2' ' CE1' ' A' ' 20' ' ' HIS . 0.6 OUTLIER -126.84 20.92 7.01 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.508 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 0.2 OUTLIER -143.48 -78.97 0.21 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.483 1.114 . . . . 0.0 109.992 -179.981 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.455 ' CG2' ' O ' ' A' ' 23' ' ' THR . 1.0 OUTLIER -78.32 2.05 19.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 110.383 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.496 ' CG1' ' O ' ' A' ' 20' ' ' HIS . 9.2 p -68.74 -24.44 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.424 ' N ' HG12 ' A' ' 24' ' ' VAL . 5.2 pttt -87.58 147.66 25.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -173.28 58.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.254 179.894 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 3.5 ptm180 -141.68 -45.41 0.36 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 110.311 179.937 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 73.04 -57.06 1.84 Allowed Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.526 1.141 . . . . 0.0 110.946 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -54.19 -103.11 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.528 0.781 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.9 ptmt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.304 -179.93 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.55 0.214 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 70.12 67.39 0.22 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 67.83 168.47 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.516 1.135 . . . . 0.0 109.329 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -63.76 -17.71 63.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.249 -179.923 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.476 ' CD1' ' N ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -159.94 159.18 31.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.476 ' N ' ' CD1' ' A' ' 5' ' ' LEU . . . 159.54 42.9 0.02 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.448 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.1 m -172.19 -41.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 0.73 . . . . 0.0 110.383 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.445 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.06 -42.69 2.01 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.927 -1.138 . . . . 0.0 107.927 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.574 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.1 p-90 -73.73 -47.49 38.92 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.574 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 72.0 t -42.56 -37.74 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 109.328 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.47 -35.07 2.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.556 1.16 . . . . 0.0 109.299 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.439 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 1.3 mp -61.92 -47.16 94.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 10' ' ' VAL . 1.2 mp -70.28 -17.33 63.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -103.04 1.04 32.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.361 1.038 . . . . 0.0 108.302 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 4.7 tpt -101.6 -31.93 10.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.154 . . . . 0.0 110.953 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.458 ' O ' ' N ' ' A' ' 18' ' ' ALA . 0.7 OUTLIER -88.56 -63.75 1.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.416 1.072 . . . . 0.0 109.243 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.471 ' CD2' HD22 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -37.61 -32.55 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 16' ' ' LEU . . . -55.15 -69.58 0.13 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.466 ' CB ' HG21 ' A' ' 23' ' ' THR . 75.0 m -90.21 16.61 8.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.575 1.172 . . . . 0.0 110.053 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.497 ' O ' ' CG1' ' A' ' 24' ' ' VAL . 19.0 t-80 -112.99 -28.11 7.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.558 1.161 . . . . 0.0 109.596 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.471 HD22 ' CD2' ' A' ' 17' ' ' LEU . 19.6 tp -122.48 26.52 8.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.406 ' OG ' ' O ' ' A' ' 18' ' ' ALA . 11.8 m -139.68 -72.06 0.38 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 109.997 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.466 HG21 ' CB ' ' A' ' 19' ' ' SER . 5.0 t -79.47 -20.58 47.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.39 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.497 ' CG1' ' O ' ' A' ' 20' ' ' HIS . 8.6 p -44.51 -27.18 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.125 . . . . 0.0 109.272 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.413 ' N ' ' C ' ' A' ' 23' ' ' THR . 5.5 ptmt -48.36 154.27 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 70.82 77.86 0.18 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.469 1.106 . . . . 0.0 109.293 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.09 -19.1 17.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 110.309 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -39.82 -44.08 2.55 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.44 1.087 . . . . 0.0 110.981 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . 0.428 ' CG2' ' N ' ' A' ' 30' ' ' LYS . 72.7 mt -61.3 -103.03 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.417 0.716 . . . . 0.0 109.235 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.428 ' N ' ' CG2' ' A' ' 29' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.555 0.217 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.6 ttpp -108.2 103.73 12.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 172.01 -34.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 3.6 ptp180 -153.63 93.73 1.71 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 110.267 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.524 ' CD2' ' C ' ' A' ' 5' ' ' LEU . 1.5 tt -44.78 -34.18 2.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.337 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -62.81 76.13 0.03 OUTLIER Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.504 1.128 . . . . 0.0 111.009 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.473 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 0.9 OUTLIER 178.67 -54.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 110.387 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.514 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -43.48 -37.7 2.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 108.001 180.0 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.577 ' CZ2' HG23 ' A' ' 10' ' ' VAL . 4.0 p-90 -79.35 -43.52 23.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 107.994 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.577 HG23 ' CZ2' ' A' ' 9' ' ' TRP . 92.3 t -45.17 -35.41 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -53.34 -40.48 64.93 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.46 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.5 mp -59.95 -47.83 90.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.52 -27.23 64.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -90.14 -22.47 21.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 108.252 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.14 -1.92 56.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.978 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.538 ' CD1' ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -112.51 -46.62 3.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.538 ' N ' ' CD1' ' A' ' 16' ' ' LEU . 13.1 tp -55.8 -35.53 66.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 109.319 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.6 -78.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 1.165 . . . . 0.0 109.279 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.74 -34.47 71.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 109.947 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.473 ' HA ' ' CG2' ' A' ' 24' ' ' VAL . 4.3 t-160 -44.3 -42.76 6.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.584 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.486 ' CG ' ' O ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -113.95 46.45 1.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.218 -179.951 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -141.4 -74.0 0.32 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 0.0 110.025 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 2.0 m -115.16 -8.52 12.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.403 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.473 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 2.4 t -65.2 -20.95 28.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.38 147.36 40.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.19 -56.59 5.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.0 -18.42 60.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 110.363 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 69.63 -68.56 0.57 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.5 mt -84.78 98.91 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.514 0.773 . . . . 0.0 109.297 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 19.9 mtmt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 109.295 179.969 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.51 0.195 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.9 mttt 59.14 97.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -88.91 -52.14 5.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.278 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.8 ppt_? -47.14 -24.58 0.7 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 110.359 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.477 ' CD1' ' N ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -119.55 163.28 17.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.342 -180.0 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.477 ' N ' ' CD1' ' A' ' 5' ' ' LEU . . . 142.51 44.92 0.05 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.464 1.102 . . . . 0.0 111.02 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.441 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER 176.64 -40.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 0.781 . . . . 0.0 110.393 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.457 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.8 OUTLIER -40.82 -43.07 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.043 -1.095 . . . . 0.0 108.043 179.936 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.577 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.1 p-90 -72.75 -48.08 41.49 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.577 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 79.4 t -43.5 -36.29 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.274 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.97 -34.69 4.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.243 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.404 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -66.12 -44.59 91.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.453 1.096 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.411 ' N ' ' O ' ' A' ' 10' ' ' VAL . 2.0 mt -68.95 -16.86 63.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 8.9 t -102.15 -11.96 18.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 108.272 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 2.8 ttp -100.07 -18.28 17.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.489 ' CD2' ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -94.6 -50.67 5.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.99 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.489 ' N ' ' CD2' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -55.78 -32.75 63.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.63 -76.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.412 ' O ' ' N ' ' A' ' 22' ' ' SER . 89.7 p -47.56 -52.84 16.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.567 1.167 . . . . 0.0 109.999 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.418 ' N ' HG23 ' A' ' 24' ' ' VAL . 37.8 m80 -40.14 -43.33 1.61 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.108 . . . . 0.0 109.606 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.4 mp -111.52 45.11 1.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.329 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.412 ' N ' ' O ' ' A' ' 19' ' ' SER . 0.6 OUTLIER -154.06 -91.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.143 . . . . 0.0 110.032 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 77.1 p -87.8 15.86 6.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.451 1.095 . . . . 0.0 110.371 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.418 HG23 ' N ' ' A' ' 20' ' ' HIS . 59.9 t -111.53 -17.29 8.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.8 156.54 22.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.376 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -133.82 -61.02 0.81 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.571 1.169 . . . . 0.0 109.316 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 57.13 107.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -91.11 -53.26 2.22 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.481 1.113 . . . . 0.0 110.948 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.1 mt -51.44 -22.89 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.592 0.819 . . . . 0.0 109.263 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 93.2 mttt . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.482 1.114 . . . . 0.0 109.244 179.968 . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.49 0.186 . . . . 0.0 110.975 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 63.63 152.82 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 109.343 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -70.74 159.23 34.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.253 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 17.5 mmt85 49.8 98.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.416 1.073 . . . . 0.0 110.296 179.994 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.484 ' C ' ' CD1' ' A' ' 5' ' ' LEU . 0.3 OUTLIER -121.86 153.2 38.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.422 1.076 . . . . 0.0 109.294 -179.975 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.409 ' N ' HD13 ' A' ' 5' ' ' LEU . . . 168.73 40.4 0.03 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.594 1.183 . . . . 0.0 110.993 179.935 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.442 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.3 m -168.03 -43.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 0.796 . . . . 0.0 110.423 179.96 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.429 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.3 OUTLIER -41.01 -42.07 1.81 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.573 1.171 . . . . 0.0 108.019 179.995 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.573 ' CE3' ' HA ' ' A' ' 10' ' ' VAL . 2.5 p-90 -74.4 -47.47 33.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 108.039 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.573 ' HA ' ' CE3' ' A' ' 9' ' ' TRP . 71.3 t -42.21 -37.5 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.274 179.948 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.52 -41.69 14.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.569 1.168 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.411 HD11 ' N ' ' A' ' 12' ' ' ILE . 1.7 mp -57.73 -46.65 86.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -61.89 -28.19 69.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.1 t -87.97 -18.3 29.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.128 . . . . 0.0 108.278 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.29 -3.05 56.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 111.063 179.94 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.537 ' CD1' ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -111.45 -46.3 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 0.0 109.323 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.537 ' N ' ' CD1' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -56.53 -36.78 69.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 109.255 -179.981 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.88 -76.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.416 1.072 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.43 ' HA ' ' CB ' ' A' ' 22' ' ' SER . 12.1 m -59.99 -31.94 70.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.998 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.52 ' HA ' ' CG2' ' A' ' 24' ' ' VAL . 4.0 t-160 -45.58 -45.41 13.61 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 109.652 179.957 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.4 tt -111.06 38.04 2.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.43 ' CB ' ' HA ' ' A' ' 19' ' ' SER . 0.4 OUTLIER -128.04 -70.44 0.69 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 109.996 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.437 ' CG2' ' O ' ' A' ' 23' ' ' THR . 1.5 m -132.91 6.45 3.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.538 1.149 . . . . 0.0 110.368 -179.938 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.52 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 0.3 OUTLIER -40.99 -29.49 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.578 1.174 . . . . 0.0 109.237 -179.936 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.433 ' N ' ' C ' ' A' ' 23' ' ' THR . 0.3 OUTLIER -54.72 176.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 109.335 179.968 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -160.32 65.2 0.33 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.45 ' HG3' ' CG1' ' A' ' 29' ' ' ILE . 0.0 OUTLIER -73.94 -24.68 59.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.133 . . . . 0.0 110.318 179.962 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 59.93 29.49 67.92 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.438 1.087 . . . . 0.0 111.011 -179.976 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . 0.45 ' CG1' ' HG3' ' A' ' 27' ' ' ARG . 1.1 pp -99.21 -36.8 5.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.766 . . . . 0.0 109.275 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 29' ' ' ILE . 12.5 mttt . . . . . 0 C--N 1.323 -0.556 0 O-C-N 124.554 1.159 . . . . 0.0 109.301 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.52 0.2 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.19 -104.98 0.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.302 179.956 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -162.73 -55.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 13.9 ptp180 -88.64 -25.67 22.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 110.316 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 54.36 -155.91 0.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.345 -179.899 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 111.4 -88.66 0.51 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.534 1.146 . . . . 0.0 110.954 179.95 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.449 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.4 m -105.2 -18.07 14.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 0.754 . . . . 0.0 110.421 179.928 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.441 ' O ' ' CD1' ' A' ' 12' ' ' ILE . 8.9 m95 -44.3 -29.41 0.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 108.024 179.999 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' TRP . . . . . 0.466 ' C ' ' CE3' ' A' ' 9' ' ' TRP . 3.0 p-90 -92.24 -40.78 10.78 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.041 -1.096 . . . . 0.0 108.041 179.979 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.456 HG23 ' CZ2' ' A' ' 9' ' ' TRP . 89.7 t -54.17 -23.89 10.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -81.62 -26.29 34.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 179.948 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.441 ' CD1' ' O ' ' A' ' 8' ' ' TRP . 1.5 mp -69.39 -47.7 71.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.244 -179.888 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.62 -17.86 63.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -99.58 -13.1 19.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 108.284 -179.908 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' MET . . . . . 0.447 ' CE ' ' O ' ' A' ' 15' ' ' MET . 3.0 tpt -95.3 -14.6 23.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.996 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.501 ' CD2' ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -100.16 -51.52 3.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.501 ' N ' ' CD2' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -62.56 -17.0 59.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.593 1.183 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.415 ' O ' ' OG ' ' A' ' 22' ' ' SER . . . -67.91 -59.1 3.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 2.1 m -89.62 30.59 1.01 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.003 -179.968 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' HIS . . . . . 0.57 ' CE1' HD13 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -122.04 -38.44 2.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.648 179.949 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.57 HD13 ' CE1' ' A' ' 20' ' ' HIS . 0.5 OUTLIER -114.89 20.96 14.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.095 . . . . 0.0 109.297 179.949 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.482 ' OG ' ' N ' ' A' ' 23' ' ' THR . 92.7 p -115.72 -98.32 0.45 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.458 1.099 . . . . 0.0 110.074 179.952 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' THR . . . . . 0.482 ' N ' ' OG ' ' A' ' 22' ' ' SER . 32.9 p -61.16 -27.44 68.4 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.603 1.19 . . . . 0.0 110.378 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' VAL . . . . . 0.457 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 2.2 t -40.01 -30.1 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.934 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 23' ' ' THR . 0.0 OUTLIER -43.36 115.03 0.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 0.0 109.281 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -146.67 53.97 1.11 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.148 . . . . 0.0 109.351 179.942 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -120.52 -3.59 9.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -130.93 38.87 1.87 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.569 1.168 . . . . 0.0 111.015 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -137.09 -105.46 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.511 0.771 . . . . 0.0 109.323 -179.987 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.431 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.368 -0.234 . . . . 0.0 110.368 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.537 ' O ' HD13 ' A' ' 12' ' ' ILE . 11.0 m95 -44.31 -38.21 3.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 107.981 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.505 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 2.5 p-90 -82.18 -43.07 18.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 107.975 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.505 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 97.1 t -50.12 -29.16 5.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -74.53 -33.84 62.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.537 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.6 mp -62.25 -48.9 86.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.53 -21.17 66.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.9 t -96.03 -10.17 29.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 108.25 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -99.53 -39.67 8.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 110.971 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.438 HD13 ' HA ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -71.63 -23.61 61.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.405 ' O ' ' C ' ' A' ' 18' ' ' ALA . 1.2 mp -93.38 -28.59 16.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -40.02 -79.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.117 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 93.8 p -43.34 -50.38 6.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.967 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 2.2 t-80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.59 179.973 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.517 ' O ' HD13 ' A' ' 12' ' ' ILE . 7.8 m95 -43.53 -34.5 1.4 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 107.972 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.635 ' CZ3' HD13 ' A' ' 13' ' ' LEU . 3.0 p-90 -86.88 -40.86 14.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 107.974 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.453 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 88.9 t -53.61 -27.0 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -74.74 -30.52 61.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.558 1.161 . . . . 0.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.553 HG23 HD23 ' A' ' 16' ' ' LEU . 1.6 mp -67.27 -46.4 84.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 179.932 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.635 HD13 ' CZ3' ' A' ' 9' ' ' TRP . 2.6 mp -68.52 -17.37 64.14 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.517 1.136 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -102.4 -9.12 20.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 108.311 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.1 ttt -103.18 -33.06 9.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.962 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.553 HD23 HG23 ' A' ' 12' ' ' ILE . 0.4 OUTLIER -80.57 -18.42 48.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . 1.3 mp -101.43 -22.58 14.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.279 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.96 -51.66 2.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 12.2 m -70.92 -40.51 72.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 110.029 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 50.3 t-80 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.659 179.936 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.454 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 1.1 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.415 -0.217 . . . . 0.0 110.415 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.426 ' O ' HD13 ' A' ' 12' ' ' ILE . 2.4 m95 -45.12 -27.89 0.66 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 0.0 108.045 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.447 ' CE3' ' C ' ' A' ' 9' ' ' TRP . 3.5 p-90 -94.19 -39.26 10.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 107.959 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.454 ' CG2' ' HA ' ' A' ' 7' ' ' THR . 94.6 t -54.44 -24.83 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -75.16 -30.87 60.87 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.538 1.149 . . . . 0.0 109.342 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.542 HG23 HD23 ' A' ' 16' ' ' LEU . 1.6 mp -66.83 -46.82 84.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.354 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -68.4 -17.33 64.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 49.8 t -102.55 -8.11 21.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.427 1.08 . . . . 0.0 108.293 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.1 ttt -104.32 -36.64 7.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 0.0 111.031 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.542 HD23 HG23 ' A' ' 12' ' ' ILE . 0.3 OUTLIER -76.62 -18.73 58.45 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.45 1.094 . . . . 0.0 109.198 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -97.24 -29.52 13.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.262 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.47 -76.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 0.0 109.273 -179.927 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -44.71 -48.55 10.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.975 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 2.9 t-80 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.155 . . . . 0.0 109.62 179.988 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.444 ' O ' ' N ' ' A' ' 10' ' ' VAL . 15.8 m . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.436 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.55 -39.7 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 108.006 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.691 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 1.8 p-90 -76.58 -47.38 22.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 108.002 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.57 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 77.1 t -42.46 -37.07 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -47.21 -41.42 18.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.522 HG23 HD22 ' A' ' 16' ' ' LEU . 1.7 mp -57.05 -46.02 84.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.691 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 1.1 mp -66.54 -23.6 66.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.12 -7.15 43.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 108.264 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -106.21 -28.12 10.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 111.048 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.522 HD22 HG23 ' A' ' 12' ' ' ILE . 0.2 OUTLIER -89.72 -49.5 6.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.241 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.0 tp -48.33 -43.91 33.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.932 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.3 -72.77 0.06 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 20' ' ' HIS . 0.3 OUTLIER -49.31 -53.14 23.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 0.0 109.996 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 20' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 19' ' ' SER . 20.3 m80 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.692 179.906 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.428 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.13 -41.69 1.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 108.009 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.573 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.1 p-90 -74.18 -47.73 33.74 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 108.061 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.573 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 74.4 t -42.6 -37.84 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.33 -33.95 1.8 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.48 1.112 . . . . 0.0 109.359 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.495 ' N ' ' CD1' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -58.45 -48.5 85.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.337 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.409 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.2 OUTLIER -73.1 -18.89 61.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.1 m -100.44 7.93 43.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.515 1.134 . . . . 0.0 108.284 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -109.54 -30.72 7.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 110.999 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.6 mp -89.21 -46.26 8.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 18' ' ' ALA . 1.8 tt -57.63 -29.92 64.94 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.402 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.83 -70.16 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 75.8 m -52.96 -52.33 58.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.994 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 64.2 m80 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.597 1.186 . . . . 0.0 109.605 179.984 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.454 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 2.1 m . . . . . 0 N--CA 1.454 -0.271 0 CA-C-O 120.542 0.211 . . . . 0.0 110.456 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.408 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.6 -41.27 2.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 107.972 179.973 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.639 ' CH2' HD12 ' A' ' 13' ' ' LEU . 2.5 p-90 -75.4 -46.51 32.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 108.022 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.559 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 81.6 t -42.78 -37.86 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.46 1.1 . . . . 0.0 109.338 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.48 -39.32 10.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.656 HG23 HD23 ' A' ' 16' ' ' LEU . 1.7 mp -61.08 -45.47 98.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.308 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.639 HD12 ' CH2' ' A' ' 9' ' ' TRP . 4.4 mt -67.23 -19.19 65.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.336 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.1 m -101.6 -4.51 26.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 108.325 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -107.97 -32.41 7.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.944 -179.945 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.656 HD23 HG23 ' A' ' 12' ' ' ILE . 0.7 OUTLIER -86.93 -45.2 11.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.549 1.156 . . . . 0.0 109.242 -179.949 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.404 HD23 ' O ' ' A' ' 17' ' ' LEU . 8.9 tt -54.42 -39.14 67.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.91 -68.12 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.344 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 85.3 p -52.73 -53.13 52.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 110.013 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 33.1 m80 . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.443 1.089 . . . . 0.0 109.552 -179.954 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.425 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 110.356 -0.238 . . . . 0.0 110.356 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.573 ' O ' HD13 ' A' ' 12' ' ' ILE . 9.6 m95 -56.08 -34.19 65.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 108.017 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.523 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.9 p-90 -84.66 -40.69 17.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 107.954 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.523 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 95.9 t -50.13 -30.97 7.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.411 1.069 . . . . 0.0 109.24 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -73.76 -30.91 63.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.339 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.573 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.6 mp -65.0 -48.55 83.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.232 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.8 -18.1 64.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.113 . . . . 0.0 109.327 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.7 m -100.76 -6.56 24.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 108.321 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -102.56 -32.15 10.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.978 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.465 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -83.59 -43.09 16.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 180.0 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . 0.3 OUTLIER -68.27 -24.74 64.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.287 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.73 -69.63 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 20' ' ' HIS . 0.5 OUTLIER -54.41 -51.13 65.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.438 1.087 . . . . 0.0 109.903 -179.919 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 20' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 19' ' ' SER . 68.3 m80 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.615 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 17.6 m . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.354 -0.239 . . . . 0.0 110.354 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.491 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -41.81 -37.0 1.15 Allowed 'General case' 0 C--N 1.324 -0.535 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.575 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.6 p-90 -78.85 -47.47 16.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 107.975 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.575 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 70.1 t -42.59 -37.61 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.58 -38.17 9.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.496 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 1.1 mp -57.16 -43.65 81.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.568 1.167 . . . . 0.0 109.346 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.6 tp -72.93 -23.44 60.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.5 m -97.65 6.54 47.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 108.303 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -108.65 -27.62 9.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 0.0 110.979 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.441 HD13 ' HA ' ' A' ' 16' ' ' LEU . 1.0 OUTLIER -93.7 -43.48 8.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.901 HD13 ' N ' ' A' ' 18' ' ' ALA . 0.0 OUTLIER -49.19 -45.36 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.901 ' N ' HD13 ' A' ' 17' ' ' LEU . . . -40.01 -69.09 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 20.8 p -65.72 -34.04 77.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.954 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' HIS . . . . . 0.439 ' CB ' ' HA ' ' A' ' 17' ' ' LEU . 4.3 t-160 . . . . . 0 C--N 1.324 -0.542 0 O-C-N 124.509 1.131 . . . . 0.0 109.6 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 110.376 -0.231 . . . . 0.0 110.376 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.555 ' O ' HD13 ' A' ' 12' ' ' ILE . 14.0 m95 -42.3 -38.95 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 108.007 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.632 ' CZ3' HD13 ' A' ' 13' ' ' LEU . 2.4 p-90 -81.22 -43.11 19.73 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.027 -1.101 . . . . 0.0 108.027 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.551 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 95.4 t -51.48 -28.1 7.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -75.48 -32.21 60.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.283 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.555 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.6 mp -63.85 -48.74 84.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.632 HD13 ' CZ3' ' A' ' 9' ' ' TRP . 0.9 OUTLIER -66.63 -19.07 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -98.27 -10.06 24.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 108.326 179.93 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -100.5 -37.47 8.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 110.99 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.441 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -74.58 -22.62 58.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -93.21 -29.2 15.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.431 1.082 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.3 -79.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 69.0 p -43.54 -50.17 7.25 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.541 1.151 . . . . 0.0 110.048 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 4.5 t-80 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 109.572 -179.987 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.461 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.1 m . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.36 -0.237 . . . . 0.0 110.36 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.47 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -41.73 -38.67 1.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.955 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.679 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 2.2 p-90 -77.67 -46.67 21.25 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.558 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 88.3 t -42.77 -37.19 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -47.6 -39.36 16.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.4 mp -57.82 -44.58 86.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.244 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.679 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 0.2 OUTLIER -69.41 -23.5 63.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 0.0 109.337 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.2 m -98.16 3.12 49.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.15 . . . . 0.0 108.297 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -109.94 -26.68 9.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.939 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 4.7 mp -95.03 -48.03 6.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.165 . . . . 0.0 109.301 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.556 ' O ' HD23 ' A' ' 17' ' ' LEU . 6.3 tt -53.48 -31.35 45.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.75 -80.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.461 1.101 . . . . 0.0 109.255 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 20' ' ' HIS . 41.5 p -45.22 -53.16 8.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.987 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' HIS . . . . . 0.407 ' C ' ' O ' ' A' ' 19' ' ' SER . 35.0 m80 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 109.579 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 4.2 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.359 -0.237 . . . . 0.0 110.359 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.469 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -41.97 -38.37 1.58 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 0.0 107.98 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.556 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.4 p-90 -77.57 -46.52 21.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 108.043 179.939 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.556 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 75.4 t -42.91 -37.73 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.266 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -48.14 -40.95 25.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.417 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.8 mp -59.71 -43.43 91.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.532 ' HA ' HD22 ' A' ' 16' ' ' LEU . 0.6 OUTLIER -66.0 -24.42 66.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.115 . . . . 0.0 109.35 179.963 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 84.1 m -95.37 -9.83 31.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 0.0 108.395 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -100.86 -14.51 17.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 111.013 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.862 HD23 ' H ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -99.78 -50.7 3.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.266 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.862 ' H ' HD23 ' A' ' 16' ' ' LEU . 0.4 OUTLIER -55.32 -31.31 61.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.147 . . . . 0.0 109.242 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.415 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.49 -70.42 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.2 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' HIS . 23.1 t -51.44 -54.52 26.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.017 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' HIS . . . . . 0.401 ' C ' ' O ' ' A' ' 19' ' ' SER . 70.8 m80 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.578 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.455 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 18.7 m . . . . . 0 N--CA 1.454 -0.247 0 CA-C-O 120.556 0.217 . . . . 0.0 110.433 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.42 ' C ' ' O ' ' A' ' 7' ' ' THR . 0.2 OUTLIER -41.02 -42.05 1.82 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 108.007 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.565 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.2 p-90 -74.65 -47.14 33.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 107.974 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.565 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 81.1 t -42.39 -37.95 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.39 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.54 -39.04 6.96 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.441 1.088 . . . . 0.0 109.304 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.423 HD12 ' N ' ' A' ' 12' ' ' ILE . 1.7 mp -60.07 -47.27 92.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.412 ' O ' HD12 ' A' ' 17' ' ' LEU . 1.5 mm? -67.2 -18.69 65.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.7 t -101.91 -1.42 32.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 108.219 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.441 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -107.81 -18.38 13.83 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.506 1.129 . . . . 0.0 111.078 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.438 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -99.27 -27.35 13.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.599 1.187 . . . . 0.0 109.279 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.412 HD12 ' O ' ' A' ' 13' ' ' LEU . 0.3 OUTLIER -84.43 -23.29 30.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.256 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.18 -82.58 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 109.263 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -43.83 -52.25 6.85 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.432 1.083 . . . . 0.0 109.965 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 13.5 t-80 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.586 -179.939 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' VAL . 18.0 m . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.394 -0.224 . . . . 0.0 110.394 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.455 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.7 OUTLIER -40.88 -43.11 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 108.015 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.724 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 1.8 p-90 -72.89 -48.28 38.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 107.979 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.587 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 72.4 t -43.11 -36.77 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.33 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.2 -35.55 3.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 179.935 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.408 HD12 ' N ' ' A' ' 12' ' ' ILE . 1.7 mp -63.91 -44.55 98.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.724 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 0.4 OUTLIER -69.78 -18.17 63.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.2 m -100.46 -8.47 23.15 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.574 1.171 . . . . 0.0 108.289 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.449 ' N ' ' O ' ' A' ' 11' ' ' ALA . 1.9 tpt -101.53 -40.99 6.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.979 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.447 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -71.35 -25.56 62.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . 0.2 OUTLIER -89.13 -30.43 18.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -40.27 -79.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -43.24 -49.93 6.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 110.028 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.531 1.145 . . . . 0.0 109.586 179.988 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.468 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 7.0 m . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.392 -0.225 . . . . 0.0 110.392 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.447 ' O ' HD13 ' A' ' 12' ' ' ILE . 5.4 m95 -45.33 -31.07 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 108.047 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.696 ' CZ3' HD13 ' A' ' 13' ' ' LEU . 3.4 p-90 -88.36 -40.05 13.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.487 1.117 . . . . 0.0 107.99 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.468 ' CG2' ' HA ' ' A' ' 7' ' ' THR . 90.6 t -53.5 -26.94 13.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.085 . . . . 0.0 109.287 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -73.18 -30.45 63.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.407 1.067 . . . . 0.0 109.274 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.447 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.7 mp -68.01 -39.57 81.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.696 HD13 ' CZ3' ' A' ' 9' ' ' TRP . 0.4 OUTLIER -76.25 -17.1 59.64 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.459 1.1 . . . . 0.0 109.316 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.4 m -104.57 -3.81 23.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.464 1.102 . . . . 0.0 108.322 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -100.34 -25.89 14.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.936 -179.868 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.456 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -91.52 -61.23 1.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -40.28 -35.19 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 109.318 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -63.66 -52.98 58.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 16' ' ' LEU . 23.8 m -90.67 24.21 2.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.135 . . . . 0.0 109.977 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.393 1.058 . . . . 0.0 109.606 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 52.4 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.395 -0.224 . . . . 0.0 110.395 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.421 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.37 -41.26 1.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 107.984 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.556 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.8 p-90 -75.4 -46.44 32.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.506 1.128 . . . . 0.0 107.967 -179.923 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.556 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 84.0 t -42.71 -39.18 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.25 -33.23 1.51 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.519 ' N ' ' CD1' ' A' ' 12' ' ' ILE . 0.9 OUTLIER -59.14 -47.35 90.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.961 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.425 ' N ' ' O ' ' A' ' 10' ' ' VAL . 3.6 mp -73.36 -20.6 60.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.254 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.6 t -97.28 6.3 48.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 108.295 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.407 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -106.29 -22.69 12.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.587 1.18 . . . . 0.0 110.952 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.458 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -98.6 -59.51 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -42.0 -30.61 0.28 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -54.89 -62.72 1.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.327 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 11.5 p -91.03 27.72 1.77 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' HIS . . . . . 0.437 ' ND1' ' C ' ' A' ' 20' ' ' HIS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.577 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 1.1 m . . . . . 0 N--CA 1.454 -0.236 0 N-CA-C 110.366 -0.235 . . . . 0.0 110.366 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.564 ' O ' HD13 ' A' ' 12' ' ' ILE . 6.5 m95 -53.33 -32.67 50.15 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.519 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.4 p-90 -89.17 -40.88 12.58 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.917 -1.142 . . . . 0.0 107.917 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.519 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 93.1 t -52.79 -24.92 7.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.375 1.047 . . . . 0.0 109.335 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -79.45 -27.53 41.63 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.405 1.066 . . . . 0.0 109.252 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.564 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.5 mp -68.43 -47.83 75.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.245 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.43 ' HA ' HD22 ' A' ' 16' ' ' LEU . 0.6 OUTLIER -68.82 -17.59 64.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 20.4 m -100.81 -10.84 20.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 108.301 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -98.82 -18.85 17.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.075 . . . . 0.0 110.968 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.879 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -93.67 -50.56 5.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.879 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -58.58 -28.74 65.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.339 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.402 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.74 -77.18 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 0.0 109.335 179.917 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 54.1 p -43.49 -46.92 7.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.021 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 109.599 -179.975 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.4 m . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.424 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.04 -41.47 1.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.577 1.173 . . . . 0.0 108.044 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.582 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.7 p-90 -74.3 -47.95 31.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 108.027 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.582 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 73.6 t -42.95 -37.3 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 0.0 109.313 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.18 -34.86 2.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.242 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.426 ' N ' HD12 ' A' ' 12' ' ' ILE . 1.5 mp -63.91 -44.15 97.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.5 OUTLIER -72.94 -16.61 61.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.296 -179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.0 m -105.59 2.63 28.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 108.348 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -107.14 -31.78 8.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.475 HD12 ' HA ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -91.37 -58.49 2.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -39.69 -35.77 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -57.68 -59.15 5.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 88.2 p -91.36 30.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.041 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.576 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.448 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.1 m . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.383 -0.229 . . . . 0.0 110.383 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.445 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.06 -42.69 2.01 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.927 -1.138 . . . . 0.0 107.927 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.574 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.1 p-90 -73.73 -47.49 38.92 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.574 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 72.0 t -42.56 -37.74 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 109.328 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.47 -35.07 2.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.556 1.16 . . . . 0.0 109.299 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.439 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 1.3 mp -61.92 -47.16 94.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 10' ' ' VAL . 1.2 mp -70.28 -17.33 63.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -103.04 1.04 32.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.361 1.038 . . . . 0.0 108.302 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 4.7 tpt -101.6 -31.93 10.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.154 . . . . 0.0 110.953 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.458 ' O ' ' N ' ' A' ' 18' ' ' ALA . 0.7 OUTLIER -88.56 -63.75 1.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.416 1.072 . . . . 0.0 109.243 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.435 ' C ' ' O ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -37.61 -32.55 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 16' ' ' LEU . . . -55.15 -69.58 0.13 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 75.0 m -90.21 16.61 8.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.575 1.172 . . . . 0.0 110.053 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' HIS . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 19.0 t-80 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.558 1.161 . . . . 0.0 109.596 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.45 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.514 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -43.48 -37.7 2.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 108.001 180.0 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.527 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 4.0 p-90 -79.35 -43.52 23.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 107.994 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.527 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 92.3 t -45.17 -35.41 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -53.34 -40.48 64.93 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.46 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.5 mp -59.95 -47.83 90.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.52 -27.23 64.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -90.14 -22.47 21.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 108.252 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.14 -1.92 56.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.978 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 1.016 HD13 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -112.51 -46.62 3.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 1.016 ' N ' HD13 ' A' ' 16' ' ' LEU . 13.1 tp -55.8 -35.53 66.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 109.319 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.6 -78.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 1.165 . . . . 0.0 109.279 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.74 -34.47 71.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 109.947 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' HIS . . . . . 0.455 ' CB ' ' HA ' ' A' ' 17' ' ' LEU . 4.3 t-160 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.584 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.441 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.457 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.8 OUTLIER -40.82 -43.07 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.043 -1.095 . . . . 0.0 108.043 179.936 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.756 ' CH2' HD12 ' A' ' 13' ' ' LEU . 2.1 p-90 -72.75 -48.08 41.49 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.601 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 79.4 t -43.5 -36.29 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.274 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.97 -34.69 4.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.243 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.404 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -66.12 -44.59 91.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.453 1.096 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.756 HD12 ' CH2' ' A' ' 9' ' ' TRP . 2.0 mt -68.95 -16.86 63.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 8.9 t -102.15 -11.96 18.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 108.272 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 2.8 ttp -100.07 -18.28 17.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.872 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -94.6 -50.67 5.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.872 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -55.78 -32.75 63.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.63 -76.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 89.7 p -47.56 -52.84 16.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.567 1.167 . . . . 0.0 109.999 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 37.8 m80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.108 . . . . 0.0 109.606 -179.962 . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.442 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.3 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.423 -0.214 . . . . 0.0 110.423 . . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.429 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.3 OUTLIER -41.01 -42.07 1.81 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.573 1.171 . . . . 0.0 108.019 179.995 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.705 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 2.5 p-90 -74.4 -47.47 33.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 108.039 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.571 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 71.3 t -42.21 -37.5 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.274 179.948 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.52 -41.69 14.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.569 1.168 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.408 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -57.73 -46.65 86.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.705 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 0.8 OUTLIER -61.89 -28.19 69.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.1 t -87.97 -18.3 29.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.128 . . . . 0.0 108.278 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.29 -3.05 56.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 111.063 179.94 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 1.031 HD13 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -111.45 -46.3 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 0.0 109.323 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 1.031 ' N ' HD13 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -56.53 -36.78 69.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 109.255 -179.981 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.88 -76.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.416 1.072 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 12.1 m -59.99 -31.94 70.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.998 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 20' ' ' HIS . . . . . 0.472 ' CB ' ' HA ' ' A' ' 17' ' ' LEU . 4.0 t-160 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 109.652 179.957 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.521 HG23 ' HB ' ' A' ' 10' ' ' VAL . 1.4 m . . . . . 0 N--CA 1.454 -0.241 0 N-CA-C 110.421 -0.214 . . . . 0.0 110.421 . . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.731 ' O ' HD13 ' A' ' 12' ' ' ILE . 8.9 m95 -44.3 -29.41 0.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 108.024 179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 9' ' ' TRP . . . . . 0.468 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.0 p-90 -92.24 -40.78 10.78 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.041 -1.096 . . . . 0.0 108.041 179.979 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.521 ' HB ' HG23 ' A' ' 7' ' ' THR . 89.7 t -54.17 -23.89 10.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -81.62 -26.29 34.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 179.948 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.731 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.5 mp -69.39 -47.7 71.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.244 -179.888 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.62 -17.86 63.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 14' ' ' CYS . . . . . 0.488 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 0.8 OUTLIER -99.58 -13.1 19.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 108.284 -179.908 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 15' ' ' MET . . . . . 0.447 ' CE ' ' O ' ' A' ' 15' ' ' MET . 3.0 tpt -95.3 -14.6 23.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.996 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.877 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -100.16 -51.52 3.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.877 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -62.56 -17.0 59.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.593 1.183 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.488 ' HB2' ' O ' ' A' ' 14' ' ' CYS . . . -67.91 -59.1 3.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 2.1 m -89.62 30.59 1.01 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.003 -179.968 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 20' ' ' HIS . . . . . 0.444 ' HB3' ' HA ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.648 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 18.7 ttp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.556 0.217 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 50.64 84.96 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.1 t30 -154.66 -65.88 0.13 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.317 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.401 ' O ' ' O ' ' A' ' 5' ' ' LEU . 13.3 ttm180 -102.36 -27.26 12.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.334 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.487 HD22 ' HA ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -54.6 -170.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.486 ' H ' HD13 ' A' ' 5' ' ' LEU . . . 128.08 -86.23 0.32 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.526 1.141 . . . . 0.0 111.005 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.431 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -105.79 -18.56 14.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 0.771 . . . . 0.0 110.368 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.537 ' O ' HD13 ' A' ' 12' ' ' ILE . 11.0 m95 -44.31 -38.21 3.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 107.981 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.505 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 2.5 p-90 -82.18 -43.07 18.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 107.975 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.505 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 97.1 t -50.12 -29.16 5.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -74.53 -33.84 62.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.537 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.6 mp -62.25 -48.9 86.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.53 -21.17 66.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.9 t -96.03 -10.17 29.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 108.25 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -99.53 -39.67 8.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 110.971 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.438 HD13 ' HA ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -71.63 -23.61 61.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.563 ' HB3' HD23 ' A' ' 21' ' ' LEU . 1.2 mp -93.38 -28.59 16.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -40.02 -79.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.117 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 93.8 p -43.34 -50.38 6.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.967 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.522 ' HA ' HG21 ' A' ' 24' ' ' VAL . 2.2 t-80 -50.18 -38.1 38.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.59 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.648 ' O ' HD12 ' A' ' 21' ' ' LEU . 2.8 pp -111.31 38.25 2.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -144.69 -89.92 0.11 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.007 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 2.6 m -75.86 -23.87 55.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 110.421 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.522 HG21 ' HA ' ' A' ' 20' ' ' HIS . 2.6 t -67.75 -16.85 21.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.6 mmtt -65.09 139.63 58.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.122 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -172.77 77.51 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.35 -15.18 60.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 110.255 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.404 ' O ' ' O ' ' A' ' 29' ' ' ILE . . . -94.5 77.87 0.94 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.509 1.131 . . . . 0.0 111.009 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.466 ' CG2' ' HG2' ' A' ' 30' ' ' LYS . 0.0 OUTLIER 54.83 169.6 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.531 0.783 . . . . 0.0 109.292 -179.956 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.466 ' HG2' ' CG2' ' A' ' 29' ' ' ILE . 16.3 pttm . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.518 0.199 . . . . 0.0 111.055 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.96 55.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER 169.96 -45.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 8.8 mmm180 -74.21 -19.61 60.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 110.321 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.407 HD12 ' N ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -67.3 169.34 8.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.407 ' N ' HD12 ' A' ' 5' ' ' LEU . . . -150.86 -70.97 0.01 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.452 1.095 . . . . 0.0 110.99 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER -95.37 -15.72 22.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 0.759 . . . . 0.0 110.417 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.517 ' O ' HD13 ' A' ' 12' ' ' ILE . 7.8 m95 -43.53 -34.5 1.4 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 107.972 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.635 ' CZ3' HD13 ' A' ' 13' ' ' LEU . 3.0 p-90 -86.88 -40.86 14.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 107.974 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.453 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 88.9 t -53.61 -27.0 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -74.74 -30.52 61.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.558 1.161 . . . . 0.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.553 HG23 HD23 ' A' ' 16' ' ' LEU . 1.6 mp -67.27 -46.4 84.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 179.932 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.635 HD13 ' CZ3' ' A' ' 9' ' ' TRP . 2.6 mp -68.52 -17.37 64.14 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.517 1.136 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -102.4 -9.12 20.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 108.311 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.1 ttt -103.18 -33.06 9.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.962 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.553 HD23 HG23 ' A' ' 12' ' ' ILE . 0.4 OUTLIER -80.57 -18.42 48.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.543 ' O ' HD12 ' A' ' 21' ' ' LEU . 1.3 mp -101.43 -22.58 14.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.279 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.96 -51.66 2.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 12.2 m -70.92 -40.51 72.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 110.029 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.482 ' HA ' HG21 ' A' ' 24' ' ' VAL . 50.3 t-80 -57.28 -30.36 64.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.659 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.543 HD12 ' O ' ' A' ' 17' ' ' LEU . 5.3 mp -108.99 30.77 6.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.9 m -147.83 -95.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 109.977 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 9.8 m -56.66 -23.3 40.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.563 1.164 . . . . 0.0 110.474 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.482 HG21 ' HA ' ' A' ' 20' ' ' HIS . 2.6 t -78.8 -22.97 12.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.443 ' O ' ' HB2' ' A' ' 26' ' ' ALA . 7.2 mmtt -49.73 130.28 20.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.135 . . . . 0.0 109.346 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.443 ' HB2' ' O ' ' A' ' 25' ' ' LYS . . . 178.67 67.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.363 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.33 -23.24 3.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.147 . . . . 0.0 110.27 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.41 ' O ' ' O ' ' A' ' 29' ' ' ILE . . . 37.64 41.33 0.83 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.549 1.156 . . . . 0.0 111.041 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.41 ' O ' ' O ' ' A' ' 28' ' ' GLY . 0.9 OUTLIER -49.72 -97.49 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.502 0.766 . . . . 0.0 109.303 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 17.4 mmtt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.996 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.2 tpp . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.475 0.178 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.24 78.66 0.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -170.77 174.52 4.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.2 mtt-85 -51.24 -21.52 2.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 110.319 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 1.006 HD22 ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER -111.76 161.81 15.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.316 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 1.006 ' N ' HD22 ' A' ' 5' ' ' LEU . . . 174.17 -100.3 0.15 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.438 1.087 . . . . 0.0 110.997 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.454 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 1.1 m -60.28 -18.7 51.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 0.761 . . . . 0.0 110.415 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.426 ' O ' HD13 ' A' ' 12' ' ' ILE . 2.4 m95 -45.12 -27.89 0.66 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 0.0 108.045 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.516 ' CD1' ' O ' ' A' ' 6' ' ' GLY . 3.5 p-90 -94.19 -39.26 10.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 107.959 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.454 ' CG2' ' HA ' ' A' ' 7' ' ' THR . 94.6 t -54.44 -24.83 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -75.16 -30.87 60.87 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.538 1.149 . . . . 0.0 109.342 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.542 HG23 HD23 ' A' ' 16' ' ' LEU . 1.6 mp -66.83 -46.82 84.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.354 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -68.4 -17.33 64.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 49.8 t -102.55 -8.11 21.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.427 1.08 . . . . 0.0 108.293 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.1 ttt -104.32 -36.64 7.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 0.0 111.031 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.542 HD23 HG23 ' A' ' 12' ' ' ILE . 0.3 OUTLIER -76.62 -18.73 58.45 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.45 1.094 . . . . 0.0 109.198 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.431 ' O ' ' N ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -97.24 -29.52 13.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.262 -179.945 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.432 ' O ' ' N ' ' A' ' 22' ' ' SER . . . -40.47 -76.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 0.0 109.273 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -44.71 -48.55 10.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.975 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.493 ' O ' HG11 ' A' ' 24' ' ' VAL . 2.9 t-80 -52.58 -38.86 60.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.155 . . . . 0.0 109.62 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.431 ' N ' ' O ' ' A' ' 17' ' ' LEU . 10.0 tp -121.23 46.51 2.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.237 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 18' ' ' ALA . 29.6 t -150.35 -83.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.987 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 14.6 t -81.14 -5.24 57.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.464 1.102 . . . . 0.0 110.415 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.493 HG11 ' O ' ' A' ' 20' ' ' HIS . 3.9 p -54.13 -23.31 9.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.76 -176.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -136.51 57.99 1.75 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -58.92 -96.91 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.553 1.158 . . . . 0.0 110.241 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 142.21 -36.43 1.66 Allowed Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.1 pt -117.62 167.74 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.477 0.751 . . . . 0.0 109.268 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 22.5 mtpp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.345 -179.996 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.512 0.196 . . . . 0.0 110.974 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.407 ' O ' ' N ' ' A' ' 4' ' ' ARG . 0.0 OUTLIER -63.48 -18.51 63.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.246 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 69.83 -65.11 0.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.407 ' N ' ' O ' ' A' ' 2' ' ' LYS . 19.5 mtp180 -62.18 -92.9 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.288 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.685 HD23 ' N ' ' A' ' 6' ' ' GLY . 5.5 tt -49.99 173.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.585 1.178 . . . . 0.0 109.294 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.685 ' N ' HD23 ' A' ' 5' ' ' LEU . . . 99.06 13.95 37.9 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.574 1.171 . . . . 0.0 111.017 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.444 ' O ' ' N ' ' A' ' 10' ' ' VAL . 15.8 m -160.74 -44.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 0.756 . . . . 0.0 110.384 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.436 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.55 -39.7 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 108.006 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.691 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 1.8 p-90 -76.58 -47.38 22.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 108.002 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.57 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 77.1 t -42.46 -37.07 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -47.21 -41.42 18.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.522 HG23 HD22 ' A' ' 16' ' ' LEU . 1.7 mp -57.05 -46.02 84.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.691 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 1.1 mp -66.54 -23.6 66.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.12 -7.15 43.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 108.264 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -106.21 -28.12 10.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 111.048 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.522 HD22 HG23 ' A' ' 12' ' ' ILE . 0.2 OUTLIER -89.72 -49.5 6.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.241 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.0 tp -48.33 -43.91 33.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.932 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -40.3 -72.77 0.06 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.597 ' C ' HG23 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -49.31 -53.14 23.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 0.0 109.996 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 19' ' ' SER . 20.3 m80 -39.44 -45.57 1.54 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.692 179.906 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -122.15 54.41 1.18 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.513 1.133 . . . . 0.0 109.352 179.919 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 70.3 m -157.65 -60.08 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 110.037 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 40.8 p -130.88 23.91 4.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 110.447 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.597 HG23 ' C ' ' A' ' 19' ' ' SER . 53.4 t -112.2 -15.05 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.664 ' O ' ' HB3' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -76.0 163.59 27.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.266 -179.941 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.664 ' HB3' ' O ' ' A' ' 25' ' ' LYS . . . 82.1 -3.83 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 109.264 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.6 mmm180 -113.26 -30.24 6.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 110.284 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 42.5 39.63 3.41 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.517 1.136 . . . . 0.0 111.024 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.2 mp 56.3 93.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.475 0.75 . . . . 0.0 109.276 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 109.286 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 32.5 mtm . . . . . 0 N--CA 1.452 -0.341 0 CA-C-O 120.501 0.191 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 10.2 pttt -160.53 50.86 0.28 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -167.98 -52.21 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.563 1.164 . . . . 0.0 109.266 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.36 -21.94 65.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.335 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.93 HD13 ' CD1' ' A' ' 8' ' ' TRP . 0.2 OUTLIER -47.17 159.77 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.517 1.136 . . . . 0.0 109.326 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.79 ' N ' HD12 ' A' ' 5' ' ' LEU . . . 160.34 42.83 0.02 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.489 1.118 . . . . 0.0 111.003 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -174.51 -42.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 0.77 . . . . 0.0 110.414 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.93 ' CD1' HD13 ' A' ' 5' ' ' LEU . 0.5 OUTLIER -41.13 -41.69 1.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 108.009 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.573 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.1 p-90 -74.18 -47.73 33.74 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 108.061 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.573 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 74.4 t -42.6 -37.84 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.33 -33.95 1.8 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.48 1.112 . . . . 0.0 109.359 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.495 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -58.45 -48.5 85.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.337 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.409 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.2 OUTLIER -73.1 -18.89 61.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.1 m -100.44 7.93 43.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.515 1.134 . . . . 0.0 108.284 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -109.54 -30.72 7.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 110.999 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.6 mp -89.21 -46.26 8.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 18' ' ' ALA . 1.8 tt -57.63 -29.92 64.94 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.442 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -39.83 -70.16 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 75.8 m -52.96 -52.33 58.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.994 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.505 ' HA ' HG21 ' A' ' 24' ' ' VAL . 64.2 m80 -39.83 -43.87 1.53 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.597 1.186 . . . . 0.0 109.605 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -120.58 52.76 1.14 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.235 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.442 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 75.3 m -160.57 -67.48 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 110.001 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 75.3 p -101.11 -25.94 13.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.591 1.182 . . . . 0.0 110.38 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.505 HG21 ' HA ' ' A' ' 20' ' ' HIS . 15.4 t -65.71 -15.86 19.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.351 179.907 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.591 ' O ' ' HB2' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -43.55 164.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.301 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.591 ' HB2' ' O ' ' A' ' 25' ' ' LYS . . . 170.63 65.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.285 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -106.64 -34.1 7.43 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.528 1.143 . . . . 0.0 110.27 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -81.44 77.8 2.0 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.528 1.142 . . . . 0.0 111.052 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.757 ' C ' HD12 ' A' ' 29' ' ' ILE . 0.4 OUTLIER -94.31 -26.42 4.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.49 0.759 . . . . 0.0 109.282 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.428 1.08 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 15.1 mtt . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.529 0.204 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.603 ' HE3' HD12 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -115.41 -179.41 3.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 34.5 p-10 -90.13 171.35 9.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.446 ' O ' ' NH1' ' A' ' 4' ' ' ARG . 0.0 OUTLIER 62.84 13.39 6.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.513 1.133 . . . . 0.0 110.3 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.81 HD13 ' N ' ' A' ' 6' ' ' GLY . 0.1 OUTLIER -163.28 -84.28 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 -179.931 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.81 ' N ' HD13 ' A' ' 5' ' ' LEU . . . -68.74 59.02 0.5 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.524 1.14 . . . . 0.0 111.006 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.454 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 2.1 m -164.62 -44.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 0.746 . . . . 0.0 110.456 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.408 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.6 -41.27 2.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 107.972 179.973 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.639 ' CH2' HD12 ' A' ' 13' ' ' LEU . 2.5 p-90 -75.4 -46.51 32.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 108.022 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.559 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 81.6 t -42.78 -37.86 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.46 1.1 . . . . 0.0 109.338 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.48 -39.32 10.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.656 HG23 HD23 ' A' ' 16' ' ' LEU . 1.7 mp -61.08 -45.47 98.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.308 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.639 HD12 ' CH2' ' A' ' 9' ' ' TRP . 4.4 mt -67.23 -19.19 65.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.336 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.1 m -101.6 -4.51 26.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 108.325 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -107.97 -32.41 7.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.944 -179.945 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.656 HD23 HG23 ' A' ' 12' ' ' ILE . 0.7 OUTLIER -86.93 -45.2 11.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.549 1.156 . . . . 0.0 109.242 -179.949 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.404 HD23 ' O ' ' A' ' 17' ' ' LEU . 8.9 tt -54.42 -39.14 67.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -39.91 -68.12 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.344 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 85.3 p -52.73 -53.13 52.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 110.013 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.516 ' HA ' HG21 ' A' ' 24' ' ' VAL . 33.1 m80 -39.51 -45.22 1.53 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.443 1.089 . . . . 0.0 109.552 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.2 tp -119.74 52.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.498 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 46.0 t -159.81 -67.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.978 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 16.8 m -101.94 -27.76 12.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 110.368 -179.94 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.516 HG21 ' HA ' ' A' ' 20' ' ' HIS . 18.4 t -62.79 -16.04 16.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.5 mmtm -40.51 148.13 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.257 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 60.22 68.12 0.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.574 1.172 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -53.04 -20.39 3.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 110.31 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -84.79 60.58 4.79 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.608 1.193 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.65 HG22 ' N ' ' A' ' 30' ' ' LYS . 19.2 mm 63.54 -105.33 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.572 0.807 . . . . 0.0 109.258 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.65 ' N ' HG22 ' A' ' 29' ' ' ILE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 CA-C-O 120.495 0.188 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.85 66.68 0.26 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.167 . . . . 0.0 109.306 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -168.15 167.04 12.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.289 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 65.7 mtt-85 -114.51 -0.77 13.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.965 HD22 ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER -161.45 174.41 13.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 109.381 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.965 ' N ' HD22 ' A' ' 5' ' ' LEU . . . 88.78 -34.94 3.74 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.425 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 0.9 OUTLIER -46.19 -24.97 0.52 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 0.777 . . . . 0.0 110.356 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.573 ' O ' HD13 ' A' ' 12' ' ' ILE . 9.6 m95 -56.08 -34.19 65.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 108.017 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.603 ' CD1' ' O ' ' A' ' 6' ' ' GLY . 3.9 p-90 -84.66 -40.69 17.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 107.954 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.523 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 95.9 t -50.13 -30.97 7.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.411 1.069 . . . . 0.0 109.24 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -73.76 -30.91 63.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.339 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.573 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.6 mp -65.0 -48.55 83.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.232 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.8 -18.1 64.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.113 . . . . 0.0 109.327 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.7 m -100.76 -6.56 24.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 108.321 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -102.56 -32.15 10.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.978 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.465 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -83.59 -43.09 16.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 180.0 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . 0.3 OUTLIER -68.27 -24.74 64.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.287 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.485 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -39.73 -69.63 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.483 ' HB3' HG23 ' A' ' 24' ' ' VAL . 0.5 OUTLIER -54.41 -51.13 65.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.438 1.087 . . . . 0.0 109.903 -179.919 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 19' ' ' SER . 68.3 m80 -39.66 -45.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.615 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.514 ' O ' HD23 ' A' ' 21' ' ' LEU . 2.1 tt -120.64 53.88 1.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 46.3 t -160.02 -69.44 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.167 . . . . 0.0 110.011 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 43.2 m -102.34 -15.3 16.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.369 1.043 . . . . 0.0 110.447 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.483 HG23 ' HB3' ' A' ' 19' ' ' SER . 53.0 t -82.22 -15.65 11.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 109.335 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -86.86 127.58 35.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 109.283 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -175.61 59.16 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.462 1.101 . . . . 0.0 109.373 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.72 -19.24 20.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 110.262 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -41.18 -47.84 4.41 Favored Glycine 0 CA--C 1.531 1.084 0 O-C-N 124.47 1.106 . . . . 0.0 110.95 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.1 mp -120.69 103.02 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.576 0.81 . . . . 0.0 109.368 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.929 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.53 0.205 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 16.3 pttt -98.83 178.15 5.05 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.428 1.08 . . . . 0.0 109.278 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 31.4 m-20 -111.42 96.72 6.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.97 -10.14 59.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 110.297 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.515 HD13 ' CD1' ' A' ' 8' ' ' TRP . 26.4 tp -167.73 169.06 12.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 93.66 7.07 61.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 111.024 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 17.6 m -160.41 -47.48 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 0.789 . . . . 0.0 110.354 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.515 ' CD1' HD13 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -41.81 -37.0 1.15 Allowed 'General case' 0 C--N 1.324 -0.535 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.575 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.6 p-90 -78.85 -47.47 16.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 107.975 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.575 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 70.1 t -42.59 -37.61 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.58 -38.17 9.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.496 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 1.1 mp -57.16 -43.65 81.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.568 1.167 . . . . 0.0 109.346 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.6 tp -72.93 -23.44 60.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.5 m -97.65 6.54 47.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 108.303 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -108.65 -27.62 9.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 0.0 110.979 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.441 HD13 ' HA ' ' A' ' 16' ' ' LEU . 1.0 OUTLIER -93.7 -43.48 8.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.901 HD13 ' N ' ' A' ' 18' ' ' ALA . 0.0 OUTLIER -49.19 -45.36 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.901 ' N ' HD13 ' A' ' 17' ' ' LEU . . . -40.01 -69.09 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 20.8 p -65.72 -34.04 77.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.954 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.547 ' HA ' HG21 ' A' ' 24' ' ' VAL . 1.2 t-80 -45.85 -40.14 9.47 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.509 1.131 . . . . 0.0 109.6 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 7.5 tp -114.95 45.65 1.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -140.72 -74.63 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.986 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 6.3 m -112.9 -10.47 13.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 110.407 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.547 HG21 ' HA ' ' A' ' 20' ' ' HIS . 2.8 t -64.95 -22.71 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 0.0 109.376 179.935 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.9 127.72 32.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.108 . . . . 0.0 109.244 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -174.87 -58.24 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.491 1.119 . . . . 0.0 109.247 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -83.23 -21.73 33.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 110.278 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 100.59 -36.12 4.37 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.437 1.086 . . . . 0.0 111.005 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.584 HG22 ' N ' ' A' ' 30' ' ' LYS . 3.0 mt 66.39 -103.22 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.515 0.773 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.584 ' N ' HG22 ' A' ' 29' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.32 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 mtt . . . . . 0 N--CA 1.452 -0.342 0 CA-C-O 120.543 0.211 . . . . 0.0 111.072 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.62 162.1 14.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.275 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ASN . . . . . 0.479 ' O ' ' CG ' ' A' ' 4' ' ' ARG . 2.6 m-20 -91.96 79.48 5.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.479 ' CG ' ' O ' ' A' ' 3' ' ' ASN . 8.4 mtm180 -166.99 -92.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 110.363 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.7 tp 76.79 -140.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 0.0 109.259 179.883 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 115.71 -75.27 0.26 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.562 1.164 . . . . 0.0 111.043 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -108.32 -20.11 13.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 0.792 . . . . 0.0 110.376 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.555 ' O ' HD13 ' A' ' 12' ' ' ILE . 14.0 m95 -42.3 -38.95 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 108.007 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.632 ' CZ3' HD13 ' A' ' 13' ' ' LEU . 2.4 p-90 -81.22 -43.11 19.73 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.027 -1.101 . . . . 0.0 108.027 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.551 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 95.4 t -51.48 -28.1 7.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -75.48 -32.21 60.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.283 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.555 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.6 mp -63.85 -48.74 84.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.632 HD13 ' CZ3' ' A' ' 9' ' ' TRP . 0.9 OUTLIER -66.63 -19.07 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -98.27 -10.06 24.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 108.326 179.93 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -100.5 -37.47 8.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 110.99 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.441 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -74.58 -22.62 58.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' A' ' 21' ' ' LEU . 3.2 mm? -93.21 -29.2 15.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.431 1.082 . . . . 0.0 109.299 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -40.3 -79.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 69.0 p -43.54 -50.17 7.25 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.541 1.151 . . . . 0.0 110.048 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.487 ' O ' HG21 ' A' ' 24' ' ' VAL . 4.5 t-80 -50.46 -37.77 40.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 109.572 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.444 HD12 ' HA ' ' A' ' 21' ' ' LEU . 6.4 tp -125.3 49.82 1.86 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.407 ' N ' ' O ' ' A' ' 18' ' ' ALA . 28.7 m -150.71 -61.2 0.19 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 109.942 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 9.2 t -95.52 -19.34 19.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.377 -179.93 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.487 HG21 ' O ' ' A' ' 20' ' ' HIS . 3.3 t -52.3 -22.41 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.278 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.26 130.71 42.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -133.06 -60.81 0.85 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.262 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.94 -21.56 12.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 110.3 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 45.11 32.5 3.43 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.599 HG22 ' N ' ' A' ' 30' ' ' LYS . 44.5 mm 54.28 -103.89 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 0.774 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.599 ' N ' HG22 ' A' ' 29' ' ' ILE . 13.5 ptpt . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.8 ptp . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.514 0.197 . . . . 0.0 111.053 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 39.4 mtpt -76.77 -103.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.479 1.112 . . . . 0.0 109.308 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 26.9 t30 -164.53 -44.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.328 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -50.82 -22.12 2.01 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.432 1.082 . . . . 0.0 110.358 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.553 HD22 ' H ' ' A' ' 6' ' ' GLY . 0.4 OUTLIER -165.09 -152.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 109.275 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.553 ' H ' HD22 ' A' ' 5' ' ' LEU . . . 38.58 29.52 0.08 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.486 1.116 . . . . 0.0 111.008 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.461 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.1 m -172.06 -49.5 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.475 0.75 . . . . 0.0 110.36 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.49 ' CD1' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -41.73 -38.67 1.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.955 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.679 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 2.2 p-90 -77.67 -46.67 21.25 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.558 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 88.3 t -42.77 -37.19 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -47.6 -39.36 16.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.4 mp -57.82 -44.58 86.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.244 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.679 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 0.2 OUTLIER -69.41 -23.5 63.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 0.0 109.337 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.2 m -98.16 3.12 49.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.15 . . . . 0.0 108.297 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -109.94 -26.68 9.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.939 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 4.7 mp -95.03 -48.03 6.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.165 . . . . 0.0 109.301 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.556 ' O ' HD23 ' A' ' 17' ' ' LEU . 6.3 tt -53.48 -31.35 45.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.75 -80.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.461 1.101 . . . . 0.0 109.255 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.44 ' O ' ' N ' ' A' ' 22' ' ' SER . 41.5 p -45.22 -53.16 8.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.987 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.545 ' HA ' HG21 ' A' ' 24' ' ' VAL . 35.0 m80 -39.58 -41.94 1.1 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 109.579 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.429 ' HA ' HD13 ' A' ' 21' ' ' LEU . 2.1 mm? -114.69 46.71 1.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.237 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 19' ' ' SER . 1.4 t -139.71 -70.85 0.39 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.009 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 9.3 t -125.48 0.87 7.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 110.393 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.545 HG21 ' HA ' ' A' ' 20' ' ' HIS . 2.9 t -70.08 -20.41 23.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.57 ' O ' ' HB2' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -42.91 163.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 0.0 109.261 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.57 ' HB2' ' O ' ' A' ' 25' ' ' LYS . . . 171.16 -71.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.163 . . . . 0.0 109.283 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.441 ' O ' ' N ' ' A' ' 29' ' ' ILE . 0.0 OUTLIER -58.66 -21.72 54.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.308 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 30' ' ' LYS . . . 63.56 -76.03 0.04 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.441 ' N ' ' O ' ' A' ' 27' ' ' ARG . 51.9 mt -42.91 97.36 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.497 0.763 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLY . 35.9 mttp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 109.321 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.2 ttm . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.509 0.195 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 46.61 91.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 5.2 m-20 -122.98 123.47 40.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.467 1.104 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 4.3 mtt-85 -112.55 -21.93 11.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.839 HD13 ' H ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -178.79 164.17 1.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.087 . . . . 0.0 109.267 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.839 ' H ' HD13 ' A' ' 5' ' ' LEU . . . 62.38 16.18 53.82 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.529 1.143 . . . . 0.0 111.008 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 4.2 m -162.2 -47.94 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 0.758 . . . . 0.0 110.359 -179.914 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.536 ' HD1' HD22 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -41.97 -38.37 1.58 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 0.0 107.98 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.556 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.4 p-90 -77.57 -46.52 21.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 108.043 179.939 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.556 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 75.4 t -42.91 -37.73 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.266 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -48.14 -40.95 25.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.417 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.8 mp -59.71 -43.43 91.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.532 ' HA ' HD22 ' A' ' 16' ' ' LEU . 0.6 OUTLIER -66.0 -24.42 66.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.115 . . . . 0.0 109.35 179.963 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 84.1 m -95.37 -9.83 31.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 0.0 108.395 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -100.86 -14.51 17.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 111.013 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.862 HD23 ' H ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -99.78 -50.7 3.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.266 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.862 ' H ' HD23 ' A' ' 16' ' ' LEU . 0.4 OUTLIER -55.32 -31.31 61.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.147 . . . . 0.0 109.242 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -39.49 -70.42 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.2 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' HIS . 23.1 t -51.44 -54.52 26.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.017 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.518 ' HA ' HG21 ' A' ' 24' ' ' VAL . 70.8 m80 -39.58 -42.9 1.23 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.578 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.604 HD23 ' CD2' ' A' ' 17' ' ' LEU . 2.7 mm? -123.01 54.11 1.26 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.498 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 46.7 t -159.29 -61.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 110.058 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 72.7 p -111.78 -29.33 7.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.375 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.518 HG21 ' HA ' ' A' ' 20' ' ' HIS . 9.6 t -57.0 -77.54 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.531 ' HD3' HD13 ' A' ' 21' ' ' LEU . 0.8 OUTLIER -40.44 133.19 1.94 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.332 179.931 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -164.25 66.16 0.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.94 -15.42 13.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.373 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -145.35 43.52 0.93 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.488 1.117 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.8 mm -121.55 89.25 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.495 0.762 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.546 1.154 . . . . 0.0 109.379 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 CA-C-O 120.572 0.225 . . . . 0.0 111.002 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.82 158.4 22.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ASN . . . . . 0.402 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 8.5 t30 -178.26 37.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.402 ' CB ' ' O ' ' A' ' 3' ' ' ASN . 0.0 OUTLIER 76.59 -53.76 0.58 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.587 1.179 . . . . 0.0 110.311 179.94 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.719 HD12 ' H ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER 46.29 -169.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.719 ' H ' HD12 ' A' ' 5' ' ' LEU . . . 114.9 25.61 3.85 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.556 1.16 . . . . 0.0 110.968 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.455 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 18.7 m -160.06 -43.59 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.537 0.787 . . . . 0.0 110.433 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.42 ' C ' ' O ' ' A' ' 7' ' ' THR . 0.2 OUTLIER -41.02 -42.05 1.82 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 108.007 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.565 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.2 p-90 -74.65 -47.14 33.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 107.974 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.565 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 81.1 t -42.39 -37.95 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.39 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.54 -39.04 6.96 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.441 1.088 . . . . 0.0 109.304 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.423 HD12 ' N ' ' A' ' 12' ' ' ILE . 1.7 mp -60.07 -47.27 92.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.412 ' O ' HD12 ' A' ' 17' ' ' LEU . 1.5 mm? -67.2 -18.69 65.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.7 t -101.91 -1.42 32.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 108.219 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.441 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -107.81 -18.38 13.83 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.506 1.129 . . . . 0.0 111.078 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.438 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -99.27 -27.35 13.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.599 1.187 . . . . 0.0 109.279 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.442 ' O ' ' N ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -84.43 -23.29 30.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.256 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -41.18 -82.58 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 109.263 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -43.83 -52.25 6.85 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.432 1.083 . . . . 0.0 109.965 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.514 ' HA ' HG21 ' A' ' 24' ' ' VAL . 13.5 t-80 -47.6 -34.57 8.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.586 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.442 ' N ' ' O ' ' A' ' 17' ' ' LEU . 10.3 tp -116.55 41.88 2.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 109.345 179.938 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -138.15 -70.75 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 110.006 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 13.0 t -107.58 -25.06 11.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.388 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.514 HG21 ' HA ' ' A' ' 20' ' ' HIS . 2.8 t -55.24 -70.6 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.346 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.459 ' N ' HG12 ' A' ' 24' ' ' VAL . 0.0 OUTLIER -57.75 178.82 0.07 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 0.0 109.269 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 58.54 64.45 1.46 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.88 22.94 3.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.61 1.194 . . . . 0.0 110.326 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -115.42 69.94 0.26 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.505 1.128 . . . . 0.0 110.91 -179.928 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.5 mt -52.42 -22.78 3.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.533 0.784 . . . . 0.0 109.296 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.443 1.089 . . . . 0.0 109.254 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.468 0.175 . . . . 0.0 111.032 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.09 166.68 24.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 109.269 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 25.9 t30 65.28 171.27 0.21 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.359 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.52 11.78 7.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 110.319 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.88 HD22 ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER -66.01 161.04 22.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.448 1.092 . . . . 0.0 109.259 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.88 ' N ' HD22 ' A' ' 5' ' ' LEU . . . 140.3 -12.77 3.02 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.459 1.099 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' VAL . 18.0 m -114.7 -38.56 3.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 0.746 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.455 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.7 OUTLIER -40.88 -43.11 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 108.015 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.724 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 1.8 p-90 -72.89 -48.28 38.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 107.979 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.587 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 72.4 t -43.11 -36.77 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.33 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.2 -35.55 3.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 179.935 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.408 HD12 ' N ' ' A' ' 12' ' ' ILE . 1.7 mp -63.91 -44.55 98.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.724 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 0.4 OUTLIER -69.78 -18.17 63.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.2 m -100.46 -8.47 23.15 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.574 1.171 . . . . 0.0 108.289 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.449 ' N ' ' O ' ' A' ' 11' ' ' ALA . 1.9 tpt -101.53 -40.99 6.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.979 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.447 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -71.35 -25.56 62.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -89.13 -30.43 18.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.436 ' O ' ' N ' ' A' ' 22' ' ' SER . . . -40.27 -79.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -43.24 -49.93 6.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 110.028 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.548 ' O ' HG21 ' A' ' 24' ' ' VAL . 1.8 t-80 -50.5 -39.91 49.81 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.531 1.145 . . . . 0.0 109.586 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.434 ' N ' ' O ' ' A' ' 18' ' ' ALA . 0.4 OUTLIER -123.59 49.14 1.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.311 179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 18' ' ' ALA . 29.4 t -149.62 -62.9 0.22 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.986 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 10.1 t -92.45 -19.37 22.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.421 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.548 HG21 ' O ' ' A' ' 20' ' ' HIS . 3.2 t -52.51 -22.15 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -58.26 153.89 14.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.222 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -120.83 -50.03 2.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.258 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.417 ' NH2' ' HD3' ' A' ' 30' ' ' LYS . 11.8 mtp180 -77.21 -24.32 51.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.357 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 67.62 -73.37 0.24 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.549 1.155 . . . . 0.0 111.003 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.4 pt -108.78 -103.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.523 0.778 . . . . 0.0 109.335 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.417 ' HD3' ' NH2' ' A' ' 27' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.278 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.456 0.17 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 16.0 mmtm -49.59 152.2 1.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.559 1.162 . . . . 0.0 109.211 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 16.3 p-10 -146.57 56.84 1.17 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.424 ' O ' ' CB ' ' A' ' 5' ' ' LEU . 2.1 mmt180 -130.08 10.57 5.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.313 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 1.023 HD13 ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER 168.72 -46.53 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 1.023 ' N ' HD13 ' A' ' 5' ' ' LEU . . . -48.02 -100.16 0.01 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.422 1.076 . . . . 0.0 110.99 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.468 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 7.0 m -49.64 -26.69 3.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 0.758 . . . . 0.0 110.392 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.447 ' O ' HD13 ' A' ' 12' ' ' ILE . 5.4 m95 -45.33 -31.07 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 108.047 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.696 ' CZ3' HD13 ' A' ' 13' ' ' LEU . 3.4 p-90 -88.36 -40.05 13.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.487 1.117 . . . . 0.0 107.99 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.468 ' CG2' ' HA ' ' A' ' 7' ' ' THR . 90.6 t -53.5 -26.94 13.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.085 . . . . 0.0 109.287 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -73.18 -30.45 63.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.407 1.067 . . . . 0.0 109.274 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.447 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.7 mp -68.01 -39.57 81.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.696 HD13 ' CZ3' ' A' ' 9' ' ' TRP . 0.4 OUTLIER -76.25 -17.1 59.64 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.459 1.1 . . . . 0.0 109.316 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.4 m -104.57 -3.81 23.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.464 1.102 . . . . 0.0 108.322 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -100.34 -25.89 14.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.936 -179.868 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.456 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -91.52 -61.23 1.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -40.28 -35.19 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 109.318 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.473 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -63.66 -52.98 58.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.758 ' C ' HG22 ' A' ' 24' ' ' VAL . 23.8 m -90.67 24.21 2.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.135 . . . . 0.0 109.977 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.849 ' C ' HG21 ' A' ' 24' ' ' VAL . 0.0 OUTLIER -112.0 -41.46 3.98 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.393 1.058 . . . . 0.0 109.606 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.641 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -155.65 34.92 0.36 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.263 -179.929 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.473 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 0.1 OUTLIER -133.6 -68.07 0.58 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.875 -179.921 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 79.1 p -101.74 20.93 15.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.408 -179.9 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.849 HG21 ' C ' ' A' ' 20' ' ' HIS . 2.2 t -83.65 -12.97 11.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -59.98 150.87 27.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -134.2 -64.97 0.67 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.325 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.499 ' CZ ' ' O ' ' A' ' 29' ' ' ILE . 0.0 OUTLIER -49.7 -22.57 1.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.335 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 63.52 -76.13 0.04 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.511 1.132 . . . . 0.0 110.987 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.581 HG22 ' N ' ' A' ' 30' ' ' LYS . 43.8 mm -105.68 -102.92 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.78 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.581 ' N ' HG22 ' A' ' 29' ' ' ILE . 6.5 mtpt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.103 . . . . 0.0 109.373 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.348 0 CA-C-O 120.523 0.201 . . . . 0.0 111.086 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.3 ttmt 69.95 137.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ASN . . . . . 0.41 ' OD1' HG22 ' A' ' 7' ' ' THR . 55.5 m-80 -54.54 -85.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 76.64 -53.83 0.58 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.429 1.08 . . . . 0.0 110.264 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.86 HD13 ' H ' ' A' ' 6' ' ' GLY . 0.3 OUTLIER -178.22 163.88 1.71 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.568 1.167 . . . . 0.0 109.3 -179.966 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.86 ' H ' HD13 ' A' ' 5' ' ' LEU . . . 63.01 15.75 56.54 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.58 1.175 . . . . 0.0 110.995 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 52.4 m -158.24 -47.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 0.768 . . . . 0.0 110.395 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.554 ' HD1' HD22 ' A' ' 5' ' ' LEU . 0.1 OUTLIER -41.37 -41.26 1.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 107.984 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.556 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.8 p-90 -75.4 -46.44 32.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.506 1.128 . . . . 0.0 107.967 -179.923 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.556 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 84.0 t -42.71 -39.18 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.25 -33.23 1.51 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.519 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 0.9 OUTLIER -59.14 -47.35 90.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.961 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.425 ' N ' ' O ' ' A' ' 10' ' ' VAL . 3.6 mp -73.36 -20.6 60.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.254 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.6 t -97.28 6.3 48.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 108.295 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.407 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -106.29 -22.69 12.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.587 1.18 . . . . 0.0 110.952 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.458 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -98.6 -59.51 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.422 HD23 ' HB3' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -42.0 -30.61 0.28 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.434 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -54.89 -62.72 1.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.327 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.47 ' HA ' ' CB ' ' A' ' 23' ' ' THR . 11.5 p -91.03 27.72 1.77 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.497 ' O ' ' CG2' ' A' ' 24' ' ' VAL . 0.0 OUTLIER -126.38 -43.43 1.77 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.577 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.425 ' O ' HD23 ' A' ' 21' ' ' LEU . 1.7 tt -104.0 4.02 34.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.569 1.168 . . . . 0.0 109.316 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.434 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 0.7 OUTLIER -128.01 -70.5 0.69 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.112 . . . . 0.0 109.974 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.47 ' CB ' ' HA ' ' A' ' 19' ' ' SER . 97.6 m -52.08 -21.96 3.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.107 . . . . 0.0 110.386 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.497 ' CG2' ' O ' ' A' ' 20' ' ' HIS . 2.9 t -69.18 -21.12 24.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.19 144.6 26.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.156 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -174.43 -41.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.459 ' C ' HD12 ' A' ' 29' ' ' ILE . 4.7 mmm-85 -78.31 -69.97 0.52 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.285 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 65.79 -76.1 0.11 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.517 1.136 . . . . 0.0 110.94 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.459 HD12 ' C ' ' A' ' 27' ' ' ARG . 2.6 mp 41.58 90.16 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.451 0.736 . . . . 0.0 109.324 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.2 mmtt . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 109.341 179.952 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.2 mtt . . . . . 0 N--CA 1.452 -0.346 0 CA-C-O 120.509 0.195 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -23.15 15.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ASN . . . . . 0.425 ' OD1' ' NE1' ' A' ' 8' ' ' TRP . 0.8 OUTLIER 57.06 103.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 109.283 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.411 ' HD2' ' N ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -141.77 -45.22 0.35 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.599 1.187 . . . . 0.0 110.323 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.86 HD13 ' H ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -179.21 165.37 1.46 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.86 ' H ' HD13 ' A' ' 5' ' ' LEU . . . 145.99 -84.33 0.18 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.471 1.107 . . . . 0.0 110.927 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 1.1 m -99.77 -8.27 24.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 0.776 . . . . 0.0 110.366 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.564 ' O ' HD13 ' A' ' 12' ' ' ILE . 6.5 m95 -53.33 -32.67 50.15 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.519 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.4 p-90 -89.17 -40.88 12.58 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.917 -1.142 . . . . 0.0 107.917 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.519 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 93.1 t -52.79 -24.92 7.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.375 1.047 . . . . 0.0 109.335 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -79.45 -27.53 41.63 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.405 1.066 . . . . 0.0 109.252 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.564 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.5 mp -68.43 -47.83 75.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.245 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.43 ' HA ' HD22 ' A' ' 16' ' ' LEU . 0.6 OUTLIER -68.82 -17.59 64.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 20.4 m -100.81 -10.84 20.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 108.301 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -98.82 -18.85 17.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.075 . . . . 0.0 110.968 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.879 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -93.67 -50.56 5.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.879 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -58.58 -28.74 65.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.339 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 22' ' ' SER . . . -39.74 -77.18 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 0.0 109.335 179.917 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 54.1 p -43.49 -46.92 7.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.021 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.56 ' O ' HG21 ' A' ' 24' ' ' VAL . 1.4 t-80 -54.48 -40.16 68.2 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 109.599 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 17' ' ' LEU . 0.3 OUTLIER -119.14 44.78 2.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.159 . . . . 0.0 109.325 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' ALA . 22.7 t -148.0 -73.69 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.999 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 5.9 m -77.68 -17.94 57.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.447 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.56 HG21 ' O ' ' A' ' 20' ' ' HIS . 3.0 t -56.97 -22.77 16.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.584 ' O ' ' HB2' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -62.18 126.35 27.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.584 ' HB2' ' O ' ' A' ' 25' ' ' LYS . . . 170.97 84.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 109.268 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.413 ' N ' ' HD3' ' A' ' 27' ' ' ARG . 1.1 mpt_? -68.87 -96.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 110.307 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -108.85 7.5 33.46 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.498 1.124 . . . . 0.0 111.044 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.1 pt -129.5 174.72 12.02 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.425 0.721 . . . . 0.0 109.27 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 6.2 ptpp? . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.218 179.963 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 CA-C-O 120.485 0.183 . . . . 0.0 111.054 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.4 mtpp -49.55 143.48 6.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 -179.943 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -49.93 110.74 0.42 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 76.64 -53.81 0.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 110.299 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.791 HD23 ' N ' ' A' ' 6' ' ' GLY . 7.5 tt -66.69 173.02 3.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.443 1.09 . . . . 0.0 109.269 -179.93 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.791 ' N ' HD23 ' A' ' 5' ' ' LEU . . . 103.89 11.25 32.92 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.449 1.093 . . . . 0.0 110.971 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.4 m -167.03 -41.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 0.0 110.393 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.424 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.04 -41.47 1.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.577 1.173 . . . . 0.0 108.044 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.582 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.7 p-90 -74.3 -47.95 31.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 108.027 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.582 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 73.6 t -42.95 -37.3 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 0.0 109.313 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.18 -34.86 2.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.242 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.426 ' N ' HD12 ' A' ' 12' ' ' ILE . 1.5 mp -63.91 -44.15 97.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.5 OUTLIER -72.94 -16.61 61.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.296 -179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.0 m -105.59 2.63 28.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 108.348 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -107.14 -31.78 8.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.475 HD12 ' HA ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -91.37 -58.49 2.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -39.69 -35.77 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.508 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -57.68 -59.15 5.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 88.2 p -91.36 30.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.041 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.808 ' O ' HG11 ' A' ' 24' ' ' VAL . 0.1 OUTLIER -126.15 -42.96 1.83 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.576 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.4 ' HB2' ' CE1' ' A' ' 20' ' ' HIS . 0.6 OUTLIER -126.84 20.92 7.01 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.508 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 0.2 OUTLIER -143.48 -78.97 0.21 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.483 1.114 . . . . 0.0 109.992 -179.981 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.455 ' O ' ' CG2' ' A' ' 23' ' ' THR . 1.0 OUTLIER -78.32 2.05 19.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 110.383 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.808 HG11 ' O ' ' A' ' 20' ' ' HIS . 9.2 p -68.74 -24.44 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.2 pttt -87.58 147.66 25.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -173.28 58.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.254 179.894 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 3.5 ptm180 -141.68 -45.41 0.36 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 110.311 179.937 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 73.04 -57.06 1.84 Allowed Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.526 1.141 . . . . 0.0 110.946 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -54.19 -103.11 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.528 0.781 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.9 ptmt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.304 -179.93 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.55 0.214 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 70.12 67.39 0.22 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 67.83 168.47 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.516 1.135 . . . . 0.0 109.329 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -63.76 -17.71 63.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.249 -179.923 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.901 HD12 ' N ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -159.94 159.18 31.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.901 ' N ' HD12 ' A' ' 5' ' ' LEU . . . 159.54 42.9 0.02 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.448 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.1 m -172.19 -41.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 0.73 . . . . 0.0 110.383 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.472 ' CD1' HD13 ' A' ' 5' ' ' LEU . 0.5 OUTLIER -41.06 -42.69 2.01 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.927 -1.138 . . . . 0.0 107.927 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.574 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.1 p-90 -73.73 -47.49 38.92 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.574 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 72.0 t -42.56 -37.74 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 109.328 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.47 -35.07 2.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.556 1.16 . . . . 0.0 109.299 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.439 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 1.3 mp -61.92 -47.16 94.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 10' ' ' VAL . 1.2 mp -70.28 -17.33 63.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -103.04 1.04 32.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.361 1.038 . . . . 0.0 108.302 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 4.7 tpt -101.6 -31.93 10.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.154 . . . . 0.0 110.953 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.458 ' O ' ' N ' ' A' ' 18' ' ' ALA . 0.7 OUTLIER -88.56 -63.75 1.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.416 1.072 . . . . 0.0 109.243 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.726 HD21 HD22 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -37.61 -32.55 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 16' ' ' LEU . . . -55.15 -69.58 0.13 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.77 ' HA ' HG22 ' A' ' 23' ' ' THR . 75.0 m -90.21 16.61 8.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.575 1.172 . . . . 0.0 110.053 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.628 ' O ' HG11 ' A' ' 24' ' ' VAL . 19.0 t-80 -112.99 -28.11 7.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.558 1.161 . . . . 0.0 109.596 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.726 HD22 HD21 ' A' ' 17' ' ' LEU . 19.6 tp -122.48 26.52 8.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 11.8 m -139.68 -72.06 0.38 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 109.997 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.77 HG22 ' HA ' ' A' ' 19' ' ' SER . 5.0 t -79.47 -20.58 47.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.39 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.628 HG11 ' O ' ' A' ' 20' ' ' HIS . 8.6 p -44.51 -27.18 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.125 . . . . 0.0 109.272 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.492 ' O ' ' HB3' ' A' ' 26' ' ' ALA . 5.5 ptmt -48.36 154.27 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.492 ' HB3' ' O ' ' A' ' 25' ' ' LYS . . . 70.82 77.86 0.18 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.469 1.106 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.09 -19.1 17.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 110.309 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -39.82 -44.08 2.55 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.44 1.087 . . . . 0.0 110.981 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.624 HG22 ' N ' ' A' ' 30' ' ' LYS . 72.7 mt -61.3 -103.03 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.417 0.716 . . . . 0.0 109.235 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.624 ' N ' HG22 ' A' ' 29' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.555 0.217 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.6 ttpp -108.2 103.73 12.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 172.01 -34.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 3.6 ptp180 -153.63 93.73 1.71 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 110.267 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.802 ' C ' HD23 ' A' ' 5' ' ' LEU . 1.5 tt -44.78 -34.18 2.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.337 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -62.81 76.13 0.03 OUTLIER Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.504 1.128 . . . . 0.0 111.009 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.465 ' N ' ' O ' ' A' ' 5' ' ' LEU . 0.9 OUTLIER 178.67 -54.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 110.387 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.514 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -43.48 -37.7 2.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 108.001 180.0 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.527 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 4.0 p-90 -79.35 -43.52 23.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 107.994 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.527 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 92.3 t -45.17 -35.41 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -53.34 -40.48 64.93 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.46 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.5 mp -59.95 -47.83 90.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.52 -27.23 64.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -90.14 -22.47 21.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 108.252 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.14 -1.92 56.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.978 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 1.016 HD13 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -112.51 -46.62 3.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 1.016 ' N ' HD13 ' A' ' 16' ' ' LEU . 13.1 tp -55.8 -35.53 66.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 109.319 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.6 -78.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 1.165 . . . . 0.0 109.279 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.74 -34.47 71.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 109.947 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.548 ' HA ' HG21 ' A' ' 24' ' ' VAL . 1.2 t-80 -44.3 -42.76 6.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.584 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.682 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -113.95 46.45 1.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.218 -179.951 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -141.4 -74.0 0.32 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 0.0 110.025 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 2.0 m -115.16 -8.52 12.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.403 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.548 HG21 ' HA ' ' A' ' 20' ' ' HIS . 2.4 t -65.2 -20.95 28.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.38 147.36 40.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.19 -56.59 5.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.0 -18.42 60.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 110.363 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 69.63 -68.56 0.57 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.5 mt -84.78 98.91 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.514 0.773 . . . . 0.0 109.297 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 19.9 mtmt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 109.295 179.969 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.51 0.195 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.9 mttt 59.14 97.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -88.91 -52.14 5.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.278 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.8 ppt_? -47.14 -24.58 0.7 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 110.359 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.924 HD12 ' N ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -119.55 163.28 17.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.342 -180.0 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.924 ' N ' HD12 ' A' ' 5' ' ' LEU . . . 142.51 44.92 0.05 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.464 1.102 . . . . 0.0 111.02 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.441 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER 176.64 -40.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 0.781 . . . . 0.0 110.393 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.473 ' CD1' HD13 ' A' ' 5' ' ' LEU . 0.8 OUTLIER -40.82 -43.07 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.043 -1.095 . . . . 0.0 108.043 179.936 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.756 ' CH2' HD12 ' A' ' 13' ' ' LEU . 2.1 p-90 -72.75 -48.08 41.49 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.601 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 79.4 t -43.5 -36.29 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.274 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.97 -34.69 4.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.243 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.404 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -66.12 -44.59 91.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.453 1.096 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.756 HD12 ' CH2' ' A' ' 9' ' ' TRP . 2.0 mt -68.95 -16.86 63.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 8.9 t -102.15 -11.96 18.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 108.272 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 2.8 ttp -100.07 -18.28 17.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.872 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -94.6 -50.67 5.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.872 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -55.78 -32.75 63.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.63 -76.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.412 ' O ' ' N ' ' A' ' 22' ' ' SER . 89.7 p -47.56 -52.84 16.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.567 1.167 . . . . 0.0 109.999 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 37.8 m80 -40.14 -43.33 1.61 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.108 . . . . 0.0 109.606 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.4 mp -111.52 45.11 1.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.329 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.412 ' N ' ' O ' ' A' ' 19' ' ' SER . 0.6 OUTLIER -154.06 -91.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.143 . . . . 0.0 110.032 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 77.1 p -87.8 15.86 6.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.451 1.095 . . . . 0.0 110.371 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 59.9 t -111.53 -17.29 8.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 109.256 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.8 156.54 22.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.376 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -133.82 -61.02 0.81 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.571 1.169 . . . . 0.0 109.316 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 57.13 107.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -91.11 -53.26 2.22 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.481 1.113 . . . . 0.0 110.948 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.1 mt -51.44 -22.89 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.592 0.819 . . . . 0.0 109.263 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 93.2 mttt . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.482 1.114 . . . . 0.0 109.244 179.968 . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.49 0.186 . . . . 0.0 110.975 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 63.63 152.82 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 109.343 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -70.74 159.23 34.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.253 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 17.5 mmt85 49.8 98.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.416 1.073 . . . . 0.0 110.296 179.994 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.759 ' C ' HD12 ' A' ' 5' ' ' LEU . 0.3 OUTLIER -121.86 153.2 38.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.422 1.076 . . . . 0.0 109.294 -179.975 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.655 ' N ' HD12 ' A' ' 5' ' ' LEU . . . 168.73 40.4 0.03 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.594 1.183 . . . . 0.0 110.993 179.935 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.442 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.3 m -168.03 -43.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 0.796 . . . . 0.0 110.423 179.96 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.429 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.3 OUTLIER -41.01 -42.07 1.81 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.573 1.171 . . . . 0.0 108.019 179.995 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.705 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 2.5 p-90 -74.4 -47.47 33.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 108.039 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.571 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 71.3 t -42.21 -37.5 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.274 179.948 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.52 -41.69 14.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.569 1.168 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.408 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -57.73 -46.65 86.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.705 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 0.8 OUTLIER -61.89 -28.19 69.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.1 t -87.97 -18.3 29.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.128 . . . . 0.0 108.278 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.29 -3.05 56.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 111.063 179.94 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 1.031 HD13 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -111.45 -46.3 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 0.0 109.323 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 1.031 ' N ' HD13 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -56.53 -36.78 69.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 109.255 -179.981 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.88 -76.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.416 1.072 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.431 ' HA ' ' CB ' ' A' ' 22' ' ' SER . 12.1 m -59.99 -31.94 70.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.998 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 0.522 ' HA ' ' CG2' ' A' ' 24' ' ' VAL . 4.0 t-160 -45.58 -45.41 13.61 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 109.652 179.957 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.4 tt -111.06 38.04 2.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.431 ' CB ' ' HA ' ' A' ' 19' ' ' SER . 0.4 OUTLIER -128.04 -70.44 0.69 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 109.996 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.501 HG22 ' O ' ' A' ' 23' ' ' THR . 1.5 m -132.91 6.45 3.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.538 1.149 . . . . 0.0 110.368 -179.938 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.522 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 0.3 OUTLIER -40.99 -29.49 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.578 1.174 . . . . 0.0 109.237 -179.936 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.433 ' N ' ' C ' ' A' ' 23' ' ' THR . 0.3 OUTLIER -54.72 176.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 109.335 179.968 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -160.32 65.2 0.33 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.593 ' HB2' HG23 ' A' ' 29' ' ' ILE . 0.0 OUTLIER -73.94 -24.68 59.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.133 . . . . 0.0 110.318 179.962 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 59.93 29.49 67.92 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.438 1.087 . . . . 0.0 111.011 -179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.593 HG23 ' HB2' ' A' ' 27' ' ' ARG . 1.1 pp -99.21 -36.8 5.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.766 . . . . 0.0 109.275 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 29' ' ' ILE . 12.5 mttt . . . . . 0 C--N 1.323 -0.556 0 O-C-N 124.554 1.159 . . . . 0.0 109.301 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.52 0.2 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.19 -104.98 0.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.302 179.956 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -162.73 -55.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 13.9 ptp180 -88.64 -25.67 22.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 110.316 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.436 ' HA ' HD22 ' A' ' 5' ' ' LEU . 0.2 OUTLIER 54.36 -155.91 0.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.345 -179.899 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 111.4 -88.66 0.51 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.534 1.146 . . . . 0.0 110.954 179.95 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.521 HG23 ' HB ' ' A' ' 10' ' ' VAL . 1.4 m -105.2 -18.07 14.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 0.754 . . . . 0.0 110.421 179.928 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.731 ' O ' HD13 ' A' ' 12' ' ' ILE . 8.9 m95 -44.3 -29.41 0.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 108.024 179.999 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 9' ' ' TRP . . . . . 0.468 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.0 p-90 -92.24 -40.78 10.78 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.041 -1.096 . . . . 0.0 108.041 179.979 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.521 ' HB ' HG23 ' A' ' 7' ' ' THR . 89.7 t -54.17 -23.89 10.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -81.62 -26.29 34.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 179.948 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.731 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.5 mp -69.39 -47.7 71.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.244 -179.888 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.62 -17.86 63.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.488 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 0.8 OUTLIER -99.58 -13.1 19.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 108.284 -179.908 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 15' ' ' MET . . . . . 0.447 ' CE ' ' O ' ' A' ' 15' ' ' MET . 3.0 tpt -95.3 -14.6 23.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.996 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.877 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -100.16 -51.52 3.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.877 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -62.56 -17.0 59.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.593 1.183 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.488 ' HB2' ' O ' ' A' ' 14' ' ' CYS . . . -67.91 -59.1 3.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 2.1 m -89.62 30.59 1.01 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.003 -179.968 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 20' ' ' HIS . . . . . 1.102 ' CE1' HD13 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -122.04 -38.44 2.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.648 179.949 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 1.102 HD13 ' CE1' ' A' ' 20' ' ' HIS . 0.5 OUTLIER -114.89 20.96 14.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.095 . . . . 0.0 109.297 179.949 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.482 ' OG ' ' N ' ' A' ' 23' ' ' THR . 92.7 p -115.72 -98.32 0.45 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.458 1.099 . . . . 0.0 110.074 179.952 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 23' ' ' THR . . . . . 0.482 ' N ' ' OG ' ' A' ' 22' ' ' SER . 32.9 p -61.16 -27.44 68.4 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.603 1.19 . . . . 0.0 110.378 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 24' ' ' VAL . . . . . 0.568 HG21 ' HA ' ' A' ' 20' ' ' HIS . 2.2 t -40.01 -30.1 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.934 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 23' ' ' THR . 0.0 OUTLIER -43.36 115.03 0.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 0.0 109.281 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.479 ' HB1' HD11 ' A' ' 29' ' ' ILE . . . -146.67 53.97 1.11 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.148 . . . . 0.0 109.351 179.942 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -120.52 -3.59 9.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -130.93 38.87 1.87 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.569 1.168 . . . . 0.0 111.015 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 29' ' ' ILE . . . . . 0.479 HD11 ' HB1' ' A' ' 26' ' ' ALA . 1.0 OUTLIER -137.09 -105.46 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.511 0.771 . . . . 0.0 109.323 -179.987 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.431 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.368 -0.234 . . . . 0.0 110.368 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.537 ' O ' HD13 ' A' ' 12' ' ' ILE . 11.0 m95 -44.31 -38.21 3.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 107.981 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.505 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 2.5 p-90 -82.18 -43.07 18.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 107.975 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.505 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 97.1 t -50.12 -29.16 5.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -74.53 -33.84 62.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.537 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.6 mp -62.25 -48.9 86.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.53 -21.17 66.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.9 t -96.03 -10.17 29.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 108.25 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -99.53 -39.67 8.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 110.971 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.438 HD13 ' HA ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -71.63 -23.61 61.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.405 ' O ' ' C ' ' A' ' 18' ' ' ALA . 1.2 mp -93.38 -28.59 16.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.405 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -40.02 -79.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.117 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 93.8 p -43.34 -50.38 6.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.967 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 2.2 t-80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.59 179.973 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.517 ' O ' HD13 ' A' ' 12' ' ' ILE . 7.8 m95 -43.53 -34.5 1.4 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 107.972 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.635 ' CZ3' HD13 ' A' ' 13' ' ' LEU . 3.0 p-90 -86.88 -40.86 14.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 107.974 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.453 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 88.9 t -53.61 -27.0 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -74.74 -30.52 61.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.558 1.161 . . . . 0.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.553 HG23 HD23 ' A' ' 16' ' ' LEU . 1.6 mp -67.27 -46.4 84.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 179.932 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.635 HD13 ' CZ3' ' A' ' 9' ' ' TRP . 2.6 mp -68.52 -17.37 64.14 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.517 1.136 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -102.4 -9.12 20.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 108.311 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.1 ttt -103.18 -33.06 9.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.962 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.553 HD23 HG23 ' A' ' 12' ' ' ILE . 0.4 OUTLIER -80.57 -18.42 48.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . 1.3 mp -101.43 -22.58 14.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.279 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.96 -51.66 2.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 12.2 m -70.92 -40.51 72.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 110.029 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 50.3 t-80 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.659 179.936 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.454 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 1.1 m . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.415 -0.217 . . . . 0.0 110.415 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.426 ' O ' HD13 ' A' ' 12' ' ' ILE . 2.4 m95 -45.12 -27.89 0.66 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 0.0 108.045 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.447 ' CE3' ' C ' ' A' ' 9' ' ' TRP . 3.5 p-90 -94.19 -39.26 10.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 107.959 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.454 ' CG2' ' HA ' ' A' ' 7' ' ' THR . 94.6 t -54.44 -24.83 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -75.16 -30.87 60.87 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.538 1.149 . . . . 0.0 109.342 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.542 HG23 HD23 ' A' ' 16' ' ' LEU . 1.6 mp -66.83 -46.82 84.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.354 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -68.4 -17.33 64.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 49.8 t -102.55 -8.11 21.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.427 1.08 . . . . 0.0 108.293 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.1 ttt -104.32 -36.64 7.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 0.0 111.031 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.542 HD23 HG23 ' A' ' 12' ' ' ILE . 0.3 OUTLIER -76.62 -18.73 58.45 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.45 1.094 . . . . 0.0 109.198 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -97.24 -29.52 13.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.262 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.47 -76.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 0.0 109.273 -179.927 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -44.71 -48.55 10.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.975 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 2.9 t-80 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.155 . . . . 0.0 109.62 179.988 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.444 ' O ' ' N ' ' A' ' 10' ' ' VAL . 15.8 m . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.436 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.55 -39.7 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 108.006 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.691 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 1.8 p-90 -76.58 -47.38 22.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 108.002 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.57 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 77.1 t -42.46 -37.07 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -47.21 -41.42 18.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.522 HG23 HD22 ' A' ' 16' ' ' LEU . 1.7 mp -57.05 -46.02 84.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.691 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 1.1 mp -66.54 -23.6 66.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.12 -7.15 43.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 108.264 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -106.21 -28.12 10.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 111.048 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.522 HD22 HG23 ' A' ' 12' ' ' ILE . 0.2 OUTLIER -89.72 -49.5 6.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.241 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.0 tp -48.33 -43.91 33.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.932 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.3 -72.77 0.06 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 20' ' ' HIS . 0.3 OUTLIER -49.31 -53.14 23.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 0.0 109.996 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 19' ' ' SER . 20.3 m80 . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.692 179.906 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.428 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.13 -41.69 1.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 108.009 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.573 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.1 p-90 -74.18 -47.73 33.74 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 108.061 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.573 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 74.4 t -42.6 -37.84 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.33 -33.95 1.8 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.48 1.112 . . . . 0.0 109.359 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.495 ' N ' ' CD1' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -58.45 -48.5 85.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.337 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.409 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.2 OUTLIER -73.1 -18.89 61.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.1 m -100.44 7.93 43.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.515 1.134 . . . . 0.0 108.284 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -109.54 -30.72 7.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 110.999 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.6 mp -89.21 -46.26 8.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 18' ' ' ALA . 1.8 tt -57.63 -29.92 64.94 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.402 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.83 -70.16 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 75.8 m -52.96 -52.33 58.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.994 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 64.2 m80 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.597 1.186 . . . . 0.0 109.605 179.984 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.454 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 2.1 m . . . . . 0 N--CA 1.454 -0.271 0 CA-C-O 120.542 0.211 . . . . 0.0 110.456 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.408 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.6 -41.27 2.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 107.972 179.973 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.639 ' CH2' HD12 ' A' ' 13' ' ' LEU . 2.5 p-90 -75.4 -46.51 32.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 108.022 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.559 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 81.6 t -42.78 -37.86 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.46 1.1 . . . . 0.0 109.338 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.48 -39.32 10.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.656 HG23 HD23 ' A' ' 16' ' ' LEU . 1.7 mp -61.08 -45.47 98.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.308 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.639 HD12 ' CH2' ' A' ' 9' ' ' TRP . 4.4 mt -67.23 -19.19 65.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.336 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.1 m -101.6 -4.51 26.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 108.325 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -107.97 -32.41 7.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.944 -179.945 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.656 HD23 HG23 ' A' ' 12' ' ' ILE . 0.7 OUTLIER -86.93 -45.2 11.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.549 1.156 . . . . 0.0 109.242 -179.949 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.404 HD23 ' O ' ' A' ' 17' ' ' LEU . 8.9 tt -54.42 -39.14 67.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.91 -68.12 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.344 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 85.3 p -52.73 -53.13 52.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 110.013 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 33.1 m80 . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.443 1.089 . . . . 0.0 109.552 -179.954 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.425 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 110.356 -0.238 . . . . 0.0 110.356 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.573 ' O ' HD13 ' A' ' 12' ' ' ILE . 9.6 m95 -56.08 -34.19 65.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 108.017 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.523 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.9 p-90 -84.66 -40.69 17.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 107.954 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.523 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 95.9 t -50.13 -30.97 7.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.411 1.069 . . . . 0.0 109.24 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -73.76 -30.91 63.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.339 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.573 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.6 mp -65.0 -48.55 83.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.232 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.8 -18.1 64.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.113 . . . . 0.0 109.327 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.7 m -100.76 -6.56 24.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 108.321 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -102.56 -32.15 10.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.978 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.465 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -83.59 -43.09 16.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 180.0 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . 0.3 OUTLIER -68.27 -24.74 64.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.287 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.73 -69.63 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 20' ' ' HIS . 0.5 OUTLIER -54.41 -51.13 65.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.438 1.087 . . . . 0.0 109.903 -179.919 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 19' ' ' SER . 68.3 m80 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.615 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 17.6 m . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.354 -0.239 . . . . 0.0 110.354 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.491 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -41.81 -37.0 1.15 Allowed 'General case' 0 C--N 1.324 -0.535 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.575 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.6 p-90 -78.85 -47.47 16.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 107.975 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.575 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 70.1 t -42.59 -37.61 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.58 -38.17 9.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.496 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 1.1 mp -57.16 -43.65 81.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.568 1.167 . . . . 0.0 109.346 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.6 tp -72.93 -23.44 60.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.5 m -97.65 6.54 47.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 108.303 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -108.65 -27.62 9.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 0.0 110.979 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.441 HD13 ' HA ' ' A' ' 16' ' ' LEU . 1.0 OUTLIER -93.7 -43.48 8.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.901 HD13 ' N ' ' A' ' 18' ' ' ALA . 0.0 OUTLIER -49.19 -45.36 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.901 ' N ' HD13 ' A' ' 17' ' ' LEU . . . -40.01 -69.09 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 20.8 p -65.72 -34.04 77.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.954 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . 0.439 ' CB ' ' HA ' ' A' ' 17' ' ' LEU . 4.3 t-160 . . . . . 0 C--N 1.324 -0.542 0 O-C-N 124.509 1.131 . . . . 0.0 109.6 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.245 0 N-CA-C 110.376 -0.231 . . . . 0.0 110.376 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.555 ' O ' HD13 ' A' ' 12' ' ' ILE . 14.0 m95 -42.3 -38.95 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 108.007 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.632 ' CZ3' HD13 ' A' ' 13' ' ' LEU . 2.4 p-90 -81.22 -43.11 19.73 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.027 -1.101 . . . . 0.0 108.027 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.551 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 95.4 t -51.48 -28.1 7.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -75.48 -32.21 60.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.283 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.555 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.6 mp -63.85 -48.74 84.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.632 HD13 ' CZ3' ' A' ' 9' ' ' TRP . 0.9 OUTLIER -66.63 -19.07 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -98.27 -10.06 24.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 108.326 179.93 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -100.5 -37.47 8.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 110.99 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.441 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -74.58 -22.62 58.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -93.21 -29.2 15.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.431 1.082 . . . . 0.0 109.299 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.3 -79.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 69.0 p -43.54 -50.17 7.25 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.541 1.151 . . . . 0.0 110.048 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 4.5 t-80 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 109.572 -179.987 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.461 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.1 m . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.36 -0.237 . . . . 0.0 110.36 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.47 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -41.73 -38.67 1.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.955 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.679 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 2.2 p-90 -77.67 -46.67 21.25 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.558 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 88.3 t -42.77 -37.19 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -47.6 -39.36 16.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.4 mp -57.82 -44.58 86.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.244 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.679 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 0.2 OUTLIER -69.41 -23.5 63.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 0.0 109.337 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.2 m -98.16 3.12 49.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.15 . . . . 0.0 108.297 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -109.94 -26.68 9.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.939 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 4.7 mp -95.03 -48.03 6.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.165 . . . . 0.0 109.301 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.556 ' O ' HD23 ' A' ' 17' ' ' LEU . 6.3 tt -53.48 -31.35 45.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.75 -80.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.461 1.101 . . . . 0.0 109.255 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 20' ' ' HIS . 41.5 p -45.22 -53.16 8.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.987 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . 0.407 ' C ' ' O ' ' A' ' 19' ' ' SER . 35.0 m80 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 109.579 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 4.2 m . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 110.359 -0.237 . . . . 0.0 110.359 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.469 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -41.97 -38.37 1.58 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 0.0 107.98 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.556 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.4 p-90 -77.57 -46.52 21.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 108.043 179.939 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.556 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 75.4 t -42.91 -37.73 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.266 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -48.14 -40.95 25.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.417 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.8 mp -59.71 -43.43 91.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.532 ' HA ' HD22 ' A' ' 16' ' ' LEU . 0.6 OUTLIER -66.0 -24.42 66.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.115 . . . . 0.0 109.35 179.963 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 84.1 m -95.37 -9.83 31.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 0.0 108.395 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -100.86 -14.51 17.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 111.013 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.862 HD23 ' H ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -99.78 -50.7 3.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.266 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.862 ' H ' HD23 ' A' ' 16' ' ' LEU . 0.4 OUTLIER -55.32 -31.31 61.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.147 . . . . 0.0 109.242 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.415 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.49 -70.42 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.2 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' HIS . 23.1 t -51.44 -54.52 26.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.017 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . 0.401 ' C ' ' O ' ' A' ' 19' ' ' SER . 70.8 m80 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.578 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.455 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 18.7 m . . . . . 0 N--CA 1.454 -0.247 0 CA-C-O 120.556 0.217 . . . . 0.0 110.433 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.42 ' C ' ' O ' ' A' ' 7' ' ' THR . 0.2 OUTLIER -41.02 -42.05 1.82 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 108.007 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.565 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.2 p-90 -74.65 -47.14 33.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 107.974 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.565 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 81.1 t -42.39 -37.95 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.39 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.54 -39.04 6.96 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.441 1.088 . . . . 0.0 109.304 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.423 HD12 ' N ' ' A' ' 12' ' ' ILE . 1.7 mp -60.07 -47.27 92.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.412 ' O ' HD12 ' A' ' 17' ' ' LEU . 1.5 mm? -67.2 -18.69 65.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.7 t -101.91 -1.42 32.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 108.219 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.441 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -107.81 -18.38 13.83 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.506 1.129 . . . . 0.0 111.078 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.438 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -99.27 -27.35 13.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.599 1.187 . . . . 0.0 109.279 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.412 HD12 ' O ' ' A' ' 13' ' ' LEU . 0.3 OUTLIER -84.43 -23.29 30.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.256 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -41.18 -82.58 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 109.263 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -43.83 -52.25 6.85 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.432 1.083 . . . . 0.0 109.965 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 13.5 t-80 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.586 -179.939 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' VAL . 18.0 m . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.394 -0.224 . . . . 0.0 110.394 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.455 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.7 OUTLIER -40.88 -43.11 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 108.015 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.724 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 1.8 p-90 -72.89 -48.28 38.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 107.979 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.587 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 72.4 t -43.11 -36.77 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.33 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.2 -35.55 3.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 179.935 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.408 HD12 ' N ' ' A' ' 12' ' ' ILE . 1.7 mp -63.91 -44.55 98.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.724 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 0.4 OUTLIER -69.78 -18.17 63.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.2 m -100.46 -8.47 23.15 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.574 1.171 . . . . 0.0 108.289 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.449 ' N ' ' O ' ' A' ' 11' ' ' ALA . 1.9 tpt -101.53 -40.99 6.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.979 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.447 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -71.35 -25.56 62.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . 0.2 OUTLIER -89.13 -30.43 18.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -40.27 -79.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -43.24 -49.93 6.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 110.028 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.531 1.145 . . . . 0.0 109.586 179.988 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.468 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 7.0 m . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.392 -0.225 . . . . 0.0 110.392 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.447 ' O ' HD13 ' A' ' 12' ' ' ILE . 5.4 m95 -45.33 -31.07 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 108.047 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.696 ' CZ3' HD13 ' A' ' 13' ' ' LEU . 3.4 p-90 -88.36 -40.05 13.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.487 1.117 . . . . 0.0 107.99 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.468 ' CG2' ' HA ' ' A' ' 7' ' ' THR . 90.6 t -53.5 -26.94 13.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.085 . . . . 0.0 109.287 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -73.18 -30.45 63.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.407 1.067 . . . . 0.0 109.274 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.447 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.7 mp -68.01 -39.57 81.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.696 HD13 ' CZ3' ' A' ' 9' ' ' TRP . 0.4 OUTLIER -76.25 -17.1 59.64 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.459 1.1 . . . . 0.0 109.316 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.4 m -104.57 -3.81 23.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.464 1.102 . . . . 0.0 108.322 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -100.34 -25.89 14.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.936 -179.868 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.456 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -91.52 -61.23 1.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -40.28 -35.19 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 109.318 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -63.66 -52.98 58.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 16' ' ' LEU . 23.8 m -90.67 24.21 2.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.135 . . . . 0.0 109.977 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.393 1.058 . . . . 0.0 109.606 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 52.4 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.395 -0.224 . . . . 0.0 110.395 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.421 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.37 -41.26 1.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 107.984 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.556 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.8 p-90 -75.4 -46.44 32.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.506 1.128 . . . . 0.0 107.967 -179.923 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.556 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 84.0 t -42.71 -39.18 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.25 -33.23 1.51 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.519 ' N ' ' CD1' ' A' ' 12' ' ' ILE . 0.9 OUTLIER -59.14 -47.35 90.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.961 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.425 ' N ' ' O ' ' A' ' 10' ' ' VAL . 3.6 mp -73.36 -20.6 60.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.254 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.6 t -97.28 6.3 48.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 108.295 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.407 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -106.29 -22.69 12.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.587 1.18 . . . . 0.0 110.952 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.458 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -98.6 -59.51 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -42.0 -30.61 0.28 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -54.89 -62.72 1.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.327 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 11.5 p -91.03 27.72 1.77 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . 0.437 ' ND1' ' C ' ' A' ' 20' ' ' HIS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.577 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 1.1 m . . . . . 0 N--CA 1.454 -0.236 0 N-CA-C 110.366 -0.235 . . . . 0.0 110.366 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.564 ' O ' HD13 ' A' ' 12' ' ' ILE . 6.5 m95 -53.33 -32.67 50.15 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.519 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.4 p-90 -89.17 -40.88 12.58 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.917 -1.142 . . . . 0.0 107.917 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.519 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 93.1 t -52.79 -24.92 7.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.375 1.047 . . . . 0.0 109.335 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -79.45 -27.53 41.63 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.405 1.066 . . . . 0.0 109.252 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.564 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.5 mp -68.43 -47.83 75.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.245 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.43 ' HA ' HD22 ' A' ' 16' ' ' LEU . 0.6 OUTLIER -68.82 -17.59 64.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 20.4 m -100.81 -10.84 20.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 108.301 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -98.82 -18.85 17.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.075 . . . . 0.0 110.968 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.879 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -93.67 -50.56 5.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.879 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -58.58 -28.74 65.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.339 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.402 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.74 -77.18 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 0.0 109.335 179.917 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 54.1 p -43.49 -46.92 7.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.021 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 1.4 t-80 . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 109.599 -179.975 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.4 m . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.424 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.04 -41.47 1.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.577 1.173 . . . . 0.0 108.044 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.582 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.7 p-90 -74.3 -47.95 31.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 108.027 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.582 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 73.6 t -42.95 -37.3 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 0.0 109.313 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.18 -34.86 2.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.242 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.426 ' N ' HD12 ' A' ' 12' ' ' ILE . 1.5 mp -63.91 -44.15 97.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.5 OUTLIER -72.94 -16.61 61.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.296 -179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.0 m -105.59 2.63 28.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 108.348 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -107.14 -31.78 8.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.475 HD12 ' HA ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -91.37 -58.49 2.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -39.69 -35.77 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -57.68 -59.15 5.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 88.2 p -91.36 30.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.041 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.576 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.448 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.1 m . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.383 -0.229 . . . . 0.0 110.383 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.445 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.06 -42.69 2.01 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.927 -1.138 . . . . 0.0 107.927 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.574 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.1 p-90 -73.73 -47.49 38.92 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.574 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 72.0 t -42.56 -37.74 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 109.328 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.47 -35.07 2.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.556 1.16 . . . . 0.0 109.299 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.439 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 1.3 mp -61.92 -47.16 94.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 10' ' ' VAL . 1.2 mp -70.28 -17.33 63.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -103.04 1.04 32.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.361 1.038 . . . . 0.0 108.302 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 4.7 tpt -101.6 -31.93 10.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.154 . . . . 0.0 110.953 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.458 ' O ' ' N ' ' A' ' 18' ' ' ALA . 0.7 OUTLIER -88.56 -63.75 1.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.416 1.072 . . . . 0.0 109.243 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.435 ' C ' ' O ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -37.61 -32.55 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 16' ' ' LEU . . . -55.15 -69.58 0.13 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 75.0 m -90.21 16.61 8.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.575 1.172 . . . . 0.0 110.053 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . 0.429 ' N ' ' O ' ' A' ' 16' ' ' LEU . 19.0 t-80 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.558 1.161 . . . . 0.0 109.596 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.45 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.514 ' CE3' ' O ' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -43.48 -37.7 2.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 108.001 180.0 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.527 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 4.0 p-90 -79.35 -43.52 23.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 107.994 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.527 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 92.3 t -45.17 -35.41 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -53.34 -40.48 64.93 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.46 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.5 mp -59.95 -47.83 90.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.52 -27.23 64.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -90.14 -22.47 21.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 108.252 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.14 -1.92 56.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.978 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 1.016 HD13 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -112.51 -46.62 3.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 1.016 ' N ' HD13 ' A' ' 16' ' ' LEU . 13.1 tp -55.8 -35.53 66.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 109.319 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.6 -78.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 1.165 . . . . 0.0 109.279 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.74 -34.47 71.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 109.947 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . 0.455 ' CB ' ' HA ' ' A' ' 17' ' ' LEU . 4.3 t-160 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.584 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.441 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.393 -0.225 . . . . 0.0 110.393 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.457 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.8 OUTLIER -40.82 -43.07 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.043 -1.095 . . . . 0.0 108.043 179.936 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.756 ' CH2' HD12 ' A' ' 13' ' ' LEU . 2.1 p-90 -72.75 -48.08 41.49 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.601 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 79.4 t -43.5 -36.29 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.274 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.97 -34.69 4.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.243 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.404 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -66.12 -44.59 91.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.453 1.096 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.756 HD12 ' CH2' ' A' ' 9' ' ' TRP . 2.0 mt -68.95 -16.86 63.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 8.9 t -102.15 -11.96 18.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 108.272 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 2.8 ttp -100.07 -18.28 17.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.872 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -94.6 -50.67 5.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.99 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.872 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -55.78 -32.75 63.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.63 -76.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 89.7 p -47.56 -52.84 16.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.567 1.167 . . . . 0.0 109.999 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 37.8 m80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.108 . . . . 0.0 109.606 -179.962 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.442 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.3 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.423 -0.214 . . . . 0.0 110.423 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.429 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.3 OUTLIER -41.01 -42.07 1.81 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.573 1.171 . . . . 0.0 108.019 179.995 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.705 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 2.5 p-90 -74.4 -47.47 33.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 108.039 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.571 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 71.3 t -42.21 -37.5 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.274 179.948 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.52 -41.69 14.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.569 1.168 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.408 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -57.73 -46.65 86.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.705 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 0.8 OUTLIER -61.89 -28.19 69.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.1 t -87.97 -18.3 29.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.128 . . . . 0.0 108.278 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.29 -3.05 56.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 111.063 179.94 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 1.031 HD13 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -111.45 -46.3 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 0.0 109.323 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 1.031 ' N ' HD13 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -56.53 -36.78 69.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 109.255 -179.981 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.88 -76.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.416 1.072 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 12.1 m -59.99 -31.94 70.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.998 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . 0.472 ' CB ' ' HA ' ' A' ' 17' ' ' LEU . 4.0 t-160 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 109.652 179.957 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.521 HG23 ' HB ' ' A' ' 10' ' ' VAL . 1.4 m . . . . . 0 N--CA 1.454 -0.241 0 N-CA-C 110.421 -0.214 . . . . 0.0 110.421 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.731 ' O ' HD13 ' A' ' 12' ' ' ILE . 8.9 m95 -44.3 -29.41 0.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 108.024 179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 9' ' ' TRP . . . . . 0.468 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.0 p-90 -92.24 -40.78 10.78 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.041 -1.096 . . . . 0.0 108.041 179.979 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.521 ' HB ' HG23 ' A' ' 7' ' ' THR . 89.7 t -54.17 -23.89 10.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -81.62 -26.29 34.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 179.948 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.731 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.5 mp -69.39 -47.7 71.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.244 -179.888 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.62 -17.86 63.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 14' ' ' CYS . . . . . 0.488 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 0.8 OUTLIER -99.58 -13.1 19.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 108.284 -179.908 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 15' ' ' MET . . . . . 0.447 ' CE ' ' O ' ' A' ' 15' ' ' MET . 3.0 tpt -95.3 -14.6 23.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.996 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.877 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -100.16 -51.52 3.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.877 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -62.56 -17.0 59.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.593 1.183 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.488 ' HB2' ' O ' ' A' ' 14' ' ' CYS . . . -67.91 -59.1 3.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 2.1 m -89.62 30.59 1.01 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.003 -179.968 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 20' ' ' HIS . . . . . 0.444 ' HB3' ' HA ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.648 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 18.7 ttp . . . . . 0 N--CA 1.452 -0.329 0 CA-C-O 120.556 0.217 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 50.64 84.96 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 3.1 t30 -154.66 -65.88 0.13 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.317 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.401 ' O ' ' O ' ' A' ' 5' ' ' LEU . 13.3 ttm180 -102.36 -27.26 12.93 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 110.334 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.487 HD22 ' HA ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -54.6 -170.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.486 ' H ' HD13 ' A' ' 5' ' ' LEU . . . 128.08 -86.23 0.32 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.526 1.141 . . . . 0.0 111.005 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.431 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -105.79 -18.56 14.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.511 0.771 . . . . 0.0 110.368 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.537 ' O ' HD13 ' A' ' 12' ' ' ILE . 11.0 m95 -44.31 -38.21 3.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 107.981 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.505 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 2.5 p-90 -82.18 -43.07 18.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.55 1.156 . . . . 0.0 107.975 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.505 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 97.1 t -50.12 -29.16 5.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.095 . . . . 0.0 109.294 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -74.53 -33.84 62.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.312 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.537 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.6 mp -62.25 -48.9 86.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.53 -21.17 66.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.9 t -96.03 -10.17 29.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.522 1.139 . . . . 0.0 108.25 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -99.53 -39.67 8.21 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 110.971 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.438 HD13 ' HA ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -71.63 -23.61 61.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.297 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.563 ' HB3' HD23 ' A' ' 21' ' ' LEU . 1.2 mp -93.38 -28.59 16.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -40.02 -79.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.117 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 93.8 p -43.34 -50.38 6.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.967 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.522 ' HA ' HG21 ' A' ' 24' ' ' VAL . 2.2 t-80 -50.18 -38.1 38.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 109.59 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.648 ' O ' HD12 ' A' ' 21' ' ' LEU . 2.8 pp -111.31 38.25 2.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.327 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -144.69 -89.92 0.11 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.007 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 2.6 m -75.86 -23.87 55.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.103 . . . . 0.0 110.421 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.522 HG21 ' HA ' ' A' ' 20' ' ' HIS . 2.6 t -67.75 -16.85 21.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.135 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.6 mmtt -65.09 139.63 58.73 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.494 1.122 . . . . 0.0 109.305 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -172.77 77.51 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.35 -15.18 60.02 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 110.255 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.404 ' O ' ' O ' ' A' ' 29' ' ' ILE . . . -94.5 77.87 0.94 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.509 1.131 . . . . 0.0 111.009 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.466 ' CG2' ' HG2' ' A' ' 30' ' ' LYS . 0.0 OUTLIER 54.83 169.6 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.531 0.783 . . . . 0.0 109.292 -179.956 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.466 ' HG2' ' CG2' ' A' ' 29' ' ' ILE . 16.3 pttm . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.296 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 CA-C-O 120.518 0.199 . . . . 0.0 111.055 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.96 55.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER 169.96 -45.03 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.138 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 8.8 mmm180 -74.21 -19.61 60.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 110.321 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.407 HD12 ' N ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -67.3 169.34 8.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.407 ' N ' HD12 ' A' ' 5' ' ' LEU . . . -150.86 -70.97 0.01 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.452 1.095 . . . . 0.0 110.99 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER -95.37 -15.72 22.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 0.759 . . . . 0.0 110.417 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.517 ' O ' HD13 ' A' ' 12' ' ' ILE . 7.8 m95 -43.53 -34.5 1.4 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.137 . . . . 0.0 107.972 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.635 ' CZ3' HD13 ' A' ' 13' ' ' LEU . 3.0 p-90 -86.88 -40.86 14.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 1.146 . . . . 0.0 107.974 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.453 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 88.9 t -53.61 -27.0 14.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.564 1.165 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -74.74 -30.52 61.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.558 1.161 . . . . 0.0 109.311 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.553 HG23 HD23 ' A' ' 16' ' ' LEU . 1.6 mp -67.27 -46.4 84.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 179.932 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.635 HD13 ' CZ3' ' A' ' 9' ' ' TRP . 2.6 mp -68.52 -17.37 64.14 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.517 1.136 . . . . 0.0 109.29 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -102.4 -9.12 20.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 108.311 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.1 ttt -103.18 -33.06 9.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.962 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.553 HD23 HG23 ' A' ' 12' ' ' ILE . 0.4 OUTLIER -80.57 -18.42 48.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.543 ' O ' HD12 ' A' ' 21' ' ' LEU . 1.3 mp -101.43 -22.58 14.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.279 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.96 -51.66 2.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.339 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 12.2 m -70.92 -40.51 72.05 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 110.029 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.482 ' HA ' HG21 ' A' ' 24' ' ' VAL . 50.3 t-80 -57.28 -30.36 64.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.659 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.543 HD12 ' O ' ' A' ' 17' ' ' LEU . 5.3 mp -108.99 30.77 6.25 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.9 m -147.83 -95.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 109.977 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 9.8 m -56.66 -23.3 40.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.563 1.164 . . . . 0.0 110.474 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.482 HG21 ' HA ' ' A' ' 20' ' ' HIS . 2.6 t -78.8 -22.97 12.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 109.298 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.443 ' O ' ' HB2' ' A' ' 26' ' ' ALA . 7.2 mmtt -49.73 130.28 20.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.135 . . . . 0.0 109.346 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.443 ' HB2' ' O ' ' A' ' 25' ' ' LYS . . . 178.67 67.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 0.0 109.363 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.33 -23.24 3.45 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.536 1.147 . . . . 0.0 110.27 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.41 ' O ' ' O ' ' A' ' 29' ' ' ILE . . . 37.64 41.33 0.83 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.549 1.156 . . . . 0.0 111.041 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.41 ' O ' ' O ' ' A' ' 28' ' ' GLY . 0.9 OUTLIER -49.72 -97.49 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.502 0.766 . . . . 0.0 109.303 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 17.4 mmtt . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 -179.996 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.2 tpp . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.475 0.178 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -157.24 78.66 0.89 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.313 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -170.77 174.52 4.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.52 1.137 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.2 mtt-85 -51.24 -21.52 2.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 110.319 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 1.006 HD22 ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER -111.76 161.81 15.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.444 1.09 . . . . 0.0 109.316 -179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 1.006 ' N ' HD22 ' A' ' 5' ' ' LEU . . . 174.17 -100.3 0.15 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.438 1.087 . . . . 0.0 110.997 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.454 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 1.1 m -60.28 -18.7 51.03 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 0.761 . . . . 0.0 110.415 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.426 ' O ' HD13 ' A' ' 12' ' ' ILE . 2.4 m95 -45.12 -27.89 0.66 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.527 1.142 . . . . 0.0 108.045 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.516 ' CD1' ' O ' ' A' ' 6' ' ' GLY . 3.5 p-90 -94.19 -39.26 10.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 107.959 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.454 ' CG2' ' HA ' ' A' ' 7' ' ' THR . 94.6 t -54.44 -24.83 13.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -75.16 -30.87 60.87 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.538 1.149 . . . . 0.0 109.342 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.542 HG23 HD23 ' A' ' 16' ' ' LEU . 1.6 mp -66.83 -46.82 84.43 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.354 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -68.4 -17.33 64.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 0.0 109.294 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 49.8 t -102.55 -8.11 21.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.427 1.08 . . . . 0.0 108.293 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.446 ' N ' ' O ' ' A' ' 11' ' ' ALA . 3.1 ttt -104.32 -36.64 7.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.449 1.093 . . . . 0.0 111.031 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.542 HD23 HG23 ' A' ' 12' ' ' ILE . 0.3 OUTLIER -76.62 -18.73 58.45 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.45 1.094 . . . . 0.0 109.198 -179.928 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.431 ' O ' ' N ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -97.24 -29.52 13.51 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 109.262 -179.945 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.432 ' O ' ' N ' ' A' ' 22' ' ' SER . . . -40.47 -76.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 0.0 109.273 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -44.71 -48.55 10.7 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.975 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.493 ' O ' HG11 ' A' ' 24' ' ' VAL . 2.9 t-80 -52.58 -38.86 60.83 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.155 . . . . 0.0 109.62 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.431 ' N ' ' O ' ' A' ' 17' ' ' LEU . 10.0 tp -121.23 46.51 2.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.237 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.432 ' N ' ' O ' ' A' ' 18' ' ' ALA . 29.6 t -150.35 -83.08 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.987 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 14.6 t -81.14 -5.24 57.46 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.464 1.102 . . . . 0.0 110.415 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.493 HG11 ' O ' ' A' ' 20' ' ' HIS . 3.9 p -54.13 -23.31 9.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.76 -176.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -136.51 57.99 1.75 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.274 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -58.92 -96.91 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.553 1.158 . . . . 0.0 110.241 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 142.21 -36.43 1.66 Allowed Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.1 pt -117.62 167.74 10.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.477 0.751 . . . . 0.0 109.268 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 22.5 mtpp . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.345 -179.996 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.512 0.196 . . . . 0.0 110.974 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.407 ' O ' ' N ' ' A' ' 4' ' ' ARG . 0.0 OUTLIER -63.48 -18.51 63.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.246 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 69.83 -65.11 0.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.407 ' N ' ' O ' ' A' ' 2' ' ' LYS . 19.5 mtp180 -62.18 -92.9 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.556 1.16 . . . . 0.0 110.288 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.685 HD23 ' N ' ' A' ' 6' ' ' GLY . 5.5 tt -49.99 173.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.585 1.178 . . . . 0.0 109.294 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.685 ' N ' HD23 ' A' ' 5' ' ' LEU . . . 99.06 13.95 37.9 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.574 1.171 . . . . 0.0 111.017 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.444 ' O ' ' N ' ' A' ' 10' ' ' VAL . 15.8 m -160.74 -44.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 0.756 . . . . 0.0 110.384 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.436 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.55 -39.7 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 108.006 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.691 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 1.8 p-90 -76.58 -47.38 22.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 108.002 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.57 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 77.1 t -42.46 -37.07 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.334 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -47.21 -41.42 18.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.308 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.522 HG23 HD22 ' A' ' 16' ' ' LEU . 1.7 mp -57.05 -46.02 84.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.691 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 1.1 mp -66.54 -23.6 66.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.555 1.159 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -94.12 -7.15 43.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 0.0 108.264 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -106.21 -28.12 10.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 111.048 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.522 HD22 HG23 ' A' ' 12' ' ' ILE . 0.2 OUTLIER -89.72 -49.5 6.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.503 1.127 . . . . 0.0 109.241 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 4.0 tp -48.33 -43.91 33.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 109.253 -179.932 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -40.3 -72.77 0.06 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.526 1.141 . . . . 0.0 109.306 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.597 ' C ' HG23 ' A' ' 24' ' ' VAL . 0.3 OUTLIER -49.31 -53.14 23.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 0.0 109.996 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 19' ' ' SER . 20.3 m80 -39.44 -45.57 1.54 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.692 179.906 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -122.15 54.41 1.18 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.513 1.133 . . . . 0.0 109.352 179.919 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.459 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 70.3 m -157.65 -60.08 0.08 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.105 . . . . 0.0 110.037 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 40.8 p -130.88 23.91 4.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.11 . . . . 0.0 110.447 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.597 HG23 ' C ' ' A' ' 19' ' ' SER . 53.4 t -112.2 -15.05 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.664 ' O ' ' HB3' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -76.0 163.59 27.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 109.266 -179.941 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.664 ' HB3' ' O ' ' A' ' 25' ' ' LYS . . . 82.1 -3.83 1.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 109.264 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.6 mmm180 -113.26 -30.24 6.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 110.284 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 42.5 39.63 3.41 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.517 1.136 . . . . 0.0 111.024 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.2 mp 56.3 93.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.475 0.75 . . . . 0.0 109.276 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 109.286 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 32.5 mtm . . . . . 0 N--CA 1.452 -0.341 0 CA-C-O 120.501 0.191 . . . . 0.0 110.974 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 10.2 pttt -160.53 50.86 0.28 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -167.98 -52.21 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.563 1.164 . . . . 0.0 109.266 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.36 -21.94 65.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 110.335 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.93 HD13 ' CD1' ' A' ' 8' ' ' TRP . 0.2 OUTLIER -47.17 159.77 0.11 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.517 1.136 . . . . 0.0 109.326 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.79 ' N ' HD12 ' A' ' 5' ' ' LEU . . . 160.34 42.83 0.02 OUTLIER Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.489 1.118 . . . . 0.0 111.003 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.447 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -174.51 -42.04 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 0.77 . . . . 0.0 110.414 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.93 ' CD1' HD13 ' A' ' 5' ' ' LEU . 0.5 OUTLIER -41.13 -41.69 1.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 108.009 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.573 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.1 p-90 -74.18 -47.73 33.74 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 108.061 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.573 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 74.4 t -42.6 -37.84 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.15 . . . . 0.0 109.299 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.33 -33.95 1.8 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.48 1.112 . . . . 0.0 109.359 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.495 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 1.0 OUTLIER -58.45 -48.5 85.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.449 1.093 . . . . 0.0 109.337 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.409 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.2 OUTLIER -73.1 -18.89 61.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.521 1.138 . . . . 0.0 109.274 -179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.1 m -100.44 7.93 43.89 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.515 1.134 . . . . 0.0 108.284 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -109.54 -30.72 7.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.536 1.148 . . . . 0.0 110.999 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.6 mp -89.21 -46.26 8.92 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.278 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.402 ' O ' ' C ' ' A' ' 18' ' ' ALA . 1.8 tt -57.63 -29.92 64.94 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.56 1.162 . . . . 0.0 109.293 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.442 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -39.83 -70.16 0.11 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.307 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 75.8 m -52.96 -52.33 58.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.994 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.505 ' HA ' HG21 ' A' ' 24' ' ' VAL . 64.2 m80 -39.83 -43.87 1.53 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.597 1.186 . . . . 0.0 109.605 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -120.58 52.76 1.14 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 109.235 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.442 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 75.3 m -160.57 -67.48 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 110.001 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 75.3 p -101.11 -25.94 13.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.591 1.182 . . . . 0.0 110.38 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.505 HG21 ' HA ' ' A' ' 20' ' ' HIS . 15.4 t -65.71 -15.86 19.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.351 179.907 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.591 ' O ' ' HB2' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -43.55 164.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.301 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.591 ' HB2' ' O ' ' A' ' 25' ' ' LYS . . . 170.63 65.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.285 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -106.64 -34.1 7.43 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.528 1.143 . . . . 0.0 110.27 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -81.44 77.8 2.0 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.528 1.142 . . . . 0.0 111.052 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.757 ' C ' HD12 ' A' ' 29' ' ' ILE . 0.4 OUTLIER -94.31 -26.42 4.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.49 0.759 . . . . 0.0 109.282 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.428 1.08 . . . . 0.0 109.3 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 15.1 mtt . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.529 0.204 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.603 ' HE3' HD12 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -115.41 -179.41 3.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.306 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 34.5 p-10 -90.13 171.35 9.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.446 ' O ' ' NH1' ' A' ' 4' ' ' ARG . 0.0 OUTLIER 62.84 13.39 6.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.513 1.133 . . . . 0.0 110.3 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.81 HD13 ' N ' ' A' ' 6' ' ' GLY . 0.1 OUTLIER -163.28 -84.28 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.119 . . . . 0.0 109.286 -179.931 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.81 ' N ' HD13 ' A' ' 5' ' ' LEU . . . -68.74 59.02 0.5 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.524 1.14 . . . . 0.0 111.006 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.454 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 2.1 m -164.62 -44.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 0.746 . . . . 0.0 110.456 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.408 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.1 OUTLIER -41.6 -41.27 2.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 107.972 179.973 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.639 ' CH2' HD12 ' A' ' 13' ' ' LEU . 2.5 p-90 -75.4 -46.51 32.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 108.022 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.559 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 81.6 t -42.78 -37.86 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.46 1.1 . . . . 0.0 109.338 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.48 -39.32 10.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 109.285 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.656 HG23 HD23 ' A' ' 16' ' ' LEU . 1.7 mp -61.08 -45.47 98.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.308 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.639 HD12 ' CH2' ' A' ' 9' ' ' TRP . 4.4 mt -67.23 -19.19 65.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 0.0 109.336 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.1 m -101.6 -4.51 26.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 108.325 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -107.97 -32.41 7.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.944 -179.945 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.656 HD23 HG23 ' A' ' 12' ' ' ILE . 0.7 OUTLIER -86.93 -45.2 11.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.549 1.156 . . . . 0.0 109.242 -179.949 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.404 HD23 ' O ' ' A' ' 17' ' ' LEU . 8.9 tt -54.42 -39.14 67.05 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -39.91 -68.12 0.19 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.344 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 85.3 p -52.73 -53.13 52.11 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.449 1.093 . . . . 0.0 110.013 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.516 ' HA ' HG21 ' A' ' 24' ' ' VAL . 33.1 m80 -39.51 -45.22 1.53 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.443 1.089 . . . . 0.0 109.552 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.2 tp -119.74 52.76 1.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.498 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 46.0 t -159.81 -67.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.978 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 16.8 m -101.94 -27.76 12.78 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 110.368 -179.94 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.516 HG21 ' HA ' ' A' ' 20' ' ' HIS . 18.4 t -62.79 -16.04 16.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.5 mmtm -40.51 148.13 0.1 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.485 1.115 . . . . 0.0 109.257 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 60.22 68.12 0.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.574 1.172 . . . . 0.0 109.285 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -53.04 -20.39 3.52 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 110.31 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -84.79 60.58 4.79 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.608 1.193 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.65 HG22 ' N ' ' A' ' 30' ' ' LYS . 19.2 mm 63.54 -105.33 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.572 0.807 . . . . 0.0 109.258 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.65 ' N ' HG22 ' A' ' 29' ' ' ILE . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.446 1.091 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 CA-C-O 120.495 0.188 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.85 66.68 0.26 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.167 . . . . 0.0 109.306 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -168.15 167.04 12.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.289 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 65.7 mtt-85 -114.51 -0.77 13.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.965 HD22 ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER -161.45 174.41 13.48 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.118 . . . . 0.0 109.381 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.965 ' N ' HD22 ' A' ' 5' ' ' LEU . . . 88.78 -34.94 3.74 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.425 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 0.9 OUTLIER -46.19 -24.97 0.52 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 0.777 . . . . 0.0 110.356 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.573 ' O ' HD13 ' A' ' 12' ' ' ILE . 9.6 m95 -56.08 -34.19 65.74 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.116 . . . . 0.0 108.017 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.603 ' CD1' ' O ' ' A' ' 6' ' ' GLY . 3.9 p-90 -84.66 -40.69 17.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 107.954 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.523 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 95.9 t -50.13 -30.97 7.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.411 1.069 . . . . 0.0 109.24 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -73.76 -30.91 63.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.339 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.573 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.6 mp -65.0 -48.55 83.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.498 1.124 . . . . 0.0 109.232 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.8 -18.1 64.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.113 . . . . 0.0 109.327 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 3.7 m -100.76 -6.56 24.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 108.321 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -102.56 -32.15 10.06 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.978 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.465 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -83.59 -43.09 16.02 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.312 180.0 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 18' ' ' ALA . 0.3 OUTLIER -68.27 -24.74 64.91 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 1.095 . . . . 0.0 109.287 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.485 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -39.73 -69.63 0.12 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.483 ' HB3' HG23 ' A' ' 24' ' ' VAL . 0.5 OUTLIER -54.41 -51.13 65.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.438 1.087 . . . . 0.0 109.903 -179.919 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.4 ' C ' ' O ' ' A' ' 19' ' ' SER . 68.3 m80 -39.66 -45.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 0.0 109.615 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.514 ' O ' HD23 ' A' ' 21' ' ' LEU . 2.1 tt -120.64 53.88 1.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.13 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.485 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 46.3 t -160.02 -69.44 0.07 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.568 1.167 . . . . 0.0 110.011 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 43.2 m -102.34 -15.3 16.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.369 1.043 . . . . 0.0 110.447 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.483 HG23 ' HB3' ' A' ' 19' ' ' SER . 53.0 t -82.22 -15.65 11.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 109.335 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -86.86 127.58 35.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 109.283 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -175.61 59.16 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.462 1.101 . . . . 0.0 109.373 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.72 -19.24 20.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.161 . . . . 0.0 110.262 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -41.18 -47.84 4.41 Favored Glycine 0 CA--C 1.531 1.084 0 O-C-N 124.47 1.106 . . . . 0.0 110.95 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.1 mp -120.69 103.02 13.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.576 0.81 . . . . 0.0 109.368 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.929 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.53 0.205 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 16.3 pttt -98.83 178.15 5.05 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.428 1.08 . . . . 0.0 109.278 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 31.4 m-20 -111.42 96.72 6.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.97 -10.14 59.2 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 110.297 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.515 HD13 ' CD1' ' A' ' 8' ' ' TRP . 26.4 tp -167.73 169.06 12.03 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 93.66 7.07 61.88 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.506 1.129 . . . . 0.0 111.024 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 17.6 m -160.41 -47.48 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 0.789 . . . . 0.0 110.354 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.515 ' CD1' HD13 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -41.81 -37.0 1.15 Allowed 'General case' 0 C--N 1.324 -0.535 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.575 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.6 p-90 -78.85 -47.47 16.53 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.516 1.135 . . . . 0.0 107.975 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.575 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 70.1 t -42.59 -37.61 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.58 -38.17 9.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.496 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 1.1 mp -57.16 -43.65 81.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.568 1.167 . . . . 0.0 109.346 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.6 tp -72.93 -23.44 60.69 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 109.268 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 56.5 m -97.65 6.54 47.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 108.303 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -108.65 -27.62 9.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.125 . . . . 0.0 110.979 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.441 HD13 ' HA ' ' A' ' 16' ' ' LEU . 1.0 OUTLIER -93.7 -43.48 8.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.901 HD13 ' N ' ' A' ' 18' ' ' ALA . 0.0 OUTLIER -49.19 -45.36 44.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.901 ' N ' HD13 ' A' ' 17' ' ' LEU . . . -40.01 -69.09 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.155 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 20.8 p -65.72 -34.04 77.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 0.0 109.954 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.612 ' CD2' HG11 ' A' ' 24' ' ' VAL . 4.3 t-160 -45.85 -40.14 9.47 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.509 1.131 . . . . 0.0 109.6 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 7.5 tp -114.95 45.65 1.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.303 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -140.72 -74.63 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.986 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 6.3 m -112.9 -10.47 13.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 110.407 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.612 HG11 ' CD2' ' A' ' 20' ' ' HIS . 2.8 t -64.95 -22.71 31.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 0.0 109.376 179.935 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.9 127.72 32.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.472 1.108 . . . . 0.0 109.244 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -174.87 -58.24 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.491 1.119 . . . . 0.0 109.247 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -83.23 -21.73 33.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 110.278 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 100.59 -36.12 4.37 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.437 1.086 . . . . 0.0 111.005 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.584 HG22 ' N ' ' A' ' 30' ' ' LYS . 3.0 mt 66.39 -103.22 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.515 0.773 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.584 ' N ' HG22 ' A' ' 29' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.32 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 mtt . . . . . 0 N--CA 1.452 -0.342 0 CA-C-O 120.543 0.211 . . . . 0.0 111.072 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.62 162.1 14.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.275 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . 0.479 ' O ' ' CG ' ' A' ' 4' ' ' ARG . 2.6 m-20 -91.96 79.48 5.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.479 ' CG ' ' O ' ' A' ' 3' ' ' ASN . 8.4 mtm180 -166.99 -92.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 110.363 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.7 tp 76.79 -140.55 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 0.0 109.259 179.883 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 115.71 -75.27 0.26 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.562 1.164 . . . . 0.0 111.043 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.446 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.0 OUTLIER -108.32 -20.11 13.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 0.792 . . . . 0.0 110.376 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.555 ' O ' HD13 ' A' ' 12' ' ' ILE . 14.0 m95 -42.3 -38.95 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 108.007 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.632 ' CZ3' HD13 ' A' ' 13' ' ' LEU . 2.4 p-90 -81.22 -43.11 19.73 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.027 -1.101 . . . . 0.0 108.027 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.551 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 95.4 t -51.48 -28.1 7.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -75.48 -32.21 60.51 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.283 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.555 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.6 mp -63.85 -48.74 84.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.632 HD13 ' CZ3' ' A' ' 9' ' ' TRP . 0.9 OUTLIER -66.63 -19.07 65.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -98.27 -10.06 24.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 108.326 179.93 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -100.5 -37.47 8.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 110.99 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.441 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -74.58 -22.62 58.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 -179.958 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.424 ' O ' ' N ' ' A' ' 21' ' ' LEU . 3.2 mm? -93.21 -29.2 15.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.431 1.082 . . . . 0.0 109.299 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -40.3 -79.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 69.0 p -43.54 -50.17 7.25 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.541 1.151 . . . . 0.0 110.048 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.487 ' O ' HG21 ' A' ' 24' ' ' VAL . 4.5 t-80 -50.46 -37.77 40.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 109.572 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.444 HD12 ' HA ' ' A' ' 21' ' ' LEU . 6.4 tp -125.3 49.82 1.86 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 109.3 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.407 ' N ' ' O ' ' A' ' 18' ' ' ALA . 28.7 m -150.71 -61.2 0.19 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 109.942 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 9.2 t -95.52 -19.34 19.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.377 -179.93 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.487 HG21 ' O ' ' A' ' 20' ' ' HIS . 3.3 t -52.3 -22.41 3.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.278 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.26 130.71 42.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -133.06 -60.81 0.85 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.262 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.94 -21.56 12.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 110.3 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 45.11 32.5 3.43 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.529 1.143 . . . . 0.0 111.001 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.599 HG22 ' N ' ' A' ' 30' ' ' LYS . 44.5 mm 54.28 -103.89 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.515 0.774 . . . . 0.0 109.29 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.599 ' N ' HG22 ' A' ' 29' ' ' ILE . 13.5 ptpt . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.506 1.129 . . . . 0.0 109.337 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.8 ptp . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.514 0.197 . . . . 0.0 111.053 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 39.4 mtpt -76.77 -103.4 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.479 1.112 . . . . 0.0 109.308 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 26.9 t30 -164.53 -44.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.328 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -50.82 -22.12 2.01 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.432 1.082 . . . . 0.0 110.358 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.553 HD22 ' H ' ' A' ' 6' ' ' GLY . 0.4 OUTLIER -165.09 -152.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 109.275 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.553 ' H ' HD22 ' A' ' 5' ' ' LEU . . . 38.58 29.52 0.08 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.486 1.116 . . . . 0.0 111.008 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.461 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.1 m -172.06 -49.5 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.475 0.75 . . . . 0.0 110.36 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.49 ' CD1' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -41.73 -38.67 1.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.955 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.679 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 2.2 p-90 -77.67 -46.67 21.25 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.558 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 88.3 t -42.77 -37.19 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -47.6 -39.36 16.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.446 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.4 mp -57.82 -44.58 86.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.244 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.679 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 0.2 OUTLIER -69.41 -23.5 63.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.152 . . . . 0.0 109.337 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.2 m -98.16 3.12 49.07 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.15 . . . . 0.0 108.297 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -109.94 -26.68 9.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.514 1.134 . . . . 0.0 110.939 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 4.7 mp -95.03 -48.03 6.14 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.165 . . . . 0.0 109.301 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.556 ' O ' HD23 ' A' ' 17' ' ' LEU . 6.3 tt -53.48 -31.35 45.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.75 -80.84 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.461 1.101 . . . . 0.0 109.255 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.44 ' O ' ' N ' ' A' ' 22' ' ' SER . 41.5 p -45.22 -53.16 8.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 109.987 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.545 ' HA ' HG21 ' A' ' 24' ' ' VAL . 35.0 m80 -39.58 -41.94 1.1 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 0.0 109.579 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.429 ' HA ' HD13 ' A' ' 21' ' ' LEU . 2.1 mm? -114.69 46.71 1.35 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.237 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.44 ' N ' ' O ' ' A' ' 19' ' ' SER . 1.4 t -139.71 -70.85 0.39 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 0.0 110.009 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 9.3 t -125.48 0.87 7.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 110.393 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.545 HG21 ' HA ' ' A' ' 20' ' ' HIS . 2.9 t -70.08 -20.41 23.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.328 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.57 ' O ' ' HB2' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -42.91 163.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.115 . . . . 0.0 109.261 -179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.57 ' HB2' ' O ' ' A' ' 25' ' ' LYS . . . 171.16 -71.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.56 1.163 . . . . 0.0 109.283 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.441 ' O ' ' N ' ' A' ' 29' ' ' ILE . 0.0 OUTLIER -58.66 -21.72 54.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.308 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.448 ' O ' ' N ' ' A' ' 30' ' ' LYS . . . 63.56 -76.03 0.04 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.498 1.124 . . . . 0.0 110.994 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.441 ' N ' ' O ' ' A' ' 27' ' ' ARG . 51.9 mt -42.91 97.36 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.497 0.763 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' GLY . 35.9 mttp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.152 . . . . 0.0 109.321 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.2 ttm . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.509 0.195 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER 46.61 91.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 5.2 m-20 -122.98 123.47 40.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.467 1.104 . . . . 0.0 109.286 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 4.3 mtt-85 -112.55 -21.93 11.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 110.281 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.839 HD13 ' H ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -178.79 164.17 1.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.087 . . . . 0.0 109.267 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.839 ' H ' HD13 ' A' ' 5' ' ' LEU . . . 62.38 16.18 53.82 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.529 1.143 . . . . 0.0 111.008 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.455 ' O ' ' N ' ' A' ' 10' ' ' VAL . 4.2 m -162.2 -47.94 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 0.758 . . . . 0.0 110.359 -179.914 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.536 ' HD1' HD22 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -41.97 -38.37 1.58 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.528 1.142 . . . . 0.0 107.98 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.556 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.4 p-90 -77.57 -46.52 21.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 108.043 179.939 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.556 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 75.4 t -42.91 -37.73 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 0.0 109.266 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -48.14 -40.95 25.36 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.417 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.8 mp -59.71 -43.43 91.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.532 ' HA ' HD22 ' A' ' 16' ' ' LEU . 0.6 OUTLIER -66.0 -24.42 66.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.115 . . . . 0.0 109.35 179.963 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 84.1 m -95.37 -9.83 31.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 0.0 108.395 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.442 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -100.86 -14.51 17.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 111.013 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.862 HD23 ' H ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -99.78 -50.7 3.95 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.266 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.862 ' H ' HD23 ' A' ' 16' ' ' LEU . 0.4 OUTLIER -55.32 -31.31 61.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.147 . . . . 0.0 109.242 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -39.49 -70.42 0.1 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.473 1.108 . . . . 0.0 109.2 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.401 ' O ' ' C ' ' A' ' 20' ' ' HIS . 23.1 t -51.44 -54.52 26.01 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 110.017 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.518 ' HA ' HG21 ' A' ' 24' ' ' VAL . 70.8 m80 -39.58 -42.9 1.23 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.578 -179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.604 HD23 ' CD2' ' A' ' 17' ' ' LEU . 2.7 mm? -123.01 54.11 1.26 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.498 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 46.7 t -159.29 -61.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 110.058 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 72.7 p -111.78 -29.33 7.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.375 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.518 HG21 ' HA ' ' A' ' 20' ' ' HIS . 9.6 t -57.0 -77.54 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.531 ' HD3' HD13 ' A' ' 21' ' ' LEU . 0.8 OUTLIER -40.44 133.19 1.94 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.539 1.149 . . . . 0.0 109.332 179.931 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -164.25 66.16 0.15 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.94 -15.42 13.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.373 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -145.35 43.52 0.93 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.488 1.117 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.8 mm -121.55 89.25 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.495 0.762 . . . . 0.0 109.287 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.546 1.154 . . . . 0.0 109.379 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 CA-C-O 120.572 0.225 . . . . 0.0 111.002 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.82 158.4 22.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.325 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . 0.402 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 8.5 t30 -178.26 37.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 109.279 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.402 ' CB ' ' O ' ' A' ' 3' ' ' ASN . 0.0 OUTLIER 76.59 -53.76 0.58 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.587 1.179 . . . . 0.0 110.311 179.94 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.719 HD12 ' H ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER 46.29 -169.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.719 ' H ' HD12 ' A' ' 5' ' ' LEU . . . 114.9 25.61 3.85 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.556 1.16 . . . . 0.0 110.968 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.455 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 18.7 m -160.06 -43.59 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.537 0.787 . . . . 0.0 110.433 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.42 ' C ' ' O ' ' A' ' 7' ' ' THR . 0.2 OUTLIER -41.02 -42.05 1.82 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 108.007 -179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.565 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.2 p-90 -74.65 -47.14 33.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 107.974 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.565 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 81.1 t -42.39 -37.95 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.477 1.111 . . . . 0.0 109.39 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.54 -39.04 6.96 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.441 1.088 . . . . 0.0 109.304 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.423 HD12 ' N ' ' A' ' 12' ' ' ILE . 1.7 mp -60.07 -47.27 92.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.412 ' O ' HD12 ' A' ' 17' ' ' LEU . 1.5 mm? -67.2 -18.69 65.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.33 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.7 t -101.91 -1.42 32.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 108.219 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.441 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -107.81 -18.38 13.83 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.506 1.129 . . . . 0.0 111.078 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.438 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -99.27 -27.35 13.82 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.599 1.187 . . . . 0.0 109.279 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.442 ' O ' ' N ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -84.43 -23.29 30.06 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.479 1.112 . . . . 0.0 109.256 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' LEU . . . -41.18 -82.58 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 109.263 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -43.83 -52.25 6.85 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.432 1.083 . . . . 0.0 109.965 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.514 ' HA ' HG21 ' A' ' 24' ' ' VAL . 13.5 t-80 -47.6 -34.57 8.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 109.586 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.442 ' N ' ' O ' ' A' ' 17' ' ' LEU . 10.3 tp -116.55 41.88 2.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 109.345 179.938 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -138.15 -70.75 0.43 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.133 . . . . 0.0 110.006 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 13.0 t -107.58 -25.06 11.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.388 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.514 HG21 ' HA ' ' A' ' 20' ' ' HIS . 2.8 t -55.24 -70.6 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.346 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.459 ' N ' HG12 ' A' ' 24' ' ' VAL . 0.0 OUTLIER -57.75 178.82 0.07 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 0.0 109.269 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . 58.54 64.45 1.46 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.335 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.88 22.94 3.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.61 1.194 . . . . 0.0 110.326 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -115.42 69.94 0.26 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.505 1.128 . . . . 0.0 110.91 -179.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 6.5 mt -52.42 -22.78 3.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.533 0.784 . . . . 0.0 109.296 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.443 1.089 . . . . 0.0 109.254 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.468 0.175 . . . . 0.0 111.032 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.09 166.68 24.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 109.269 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 25.9 t30 65.28 171.27 0.21 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.359 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.52 11.78 7.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 110.319 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.88 HD22 ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER -66.01 161.04 22.36 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.448 1.092 . . . . 0.0 109.259 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.88 ' N ' HD22 ' A' ' 5' ' ' LEU . . . 140.3 -12.77 3.02 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.459 1.099 . . . . 0.0 110.995 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.443 ' O ' ' N ' ' A' ' 10' ' ' VAL . 18.0 m -114.7 -38.56 3.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.468 0.746 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.455 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.7 OUTLIER -40.88 -43.11 1.99 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 0.0 108.015 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.724 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 1.8 p-90 -72.89 -48.28 38.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 107.979 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.587 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 72.4 t -43.11 -36.77 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.152 . . . . 0.0 109.33 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.2 -35.55 3.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.3 179.935 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.408 HD12 ' N ' ' A' ' 12' ' ' ILE . 1.7 mp -63.91 -44.55 98.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.724 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 0.4 OUTLIER -69.78 -18.17 63.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 0.0 109.309 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 1.2 m -100.46 -8.47 23.15 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.574 1.171 . . . . 0.0 108.289 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.449 ' N ' ' O ' ' A' ' 11' ' ' ALA . 1.9 tpt -101.53 -40.99 6.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 110.979 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.447 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -71.35 -25.56 62.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.421 ' O ' ' N ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -89.13 -30.43 18.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.436 ' O ' ' N ' ' A' ' 22' ' ' SER . . . -40.27 -79.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -43.24 -49.93 6.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 110.028 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.548 ' O ' HG21 ' A' ' 24' ' ' VAL . 1.8 t-80 -50.5 -39.91 49.81 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.531 1.145 . . . . 0.0 109.586 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.434 ' N ' ' O ' ' A' ' 18' ' ' ALA . 0.4 OUTLIER -123.59 49.14 1.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.311 179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.436 ' N ' ' O ' ' A' ' 18' ' ' ALA . 29.4 t -149.62 -62.9 0.22 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.986 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 10.1 t -92.45 -19.37 22.09 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 0.0 110.421 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.548 HG21 ' O ' ' A' ' 20' ' ' HIS . 3.2 t -52.51 -22.15 3.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -58.26 153.89 14.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.222 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -120.83 -50.03 2.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.493 1.12 . . . . 0.0 109.258 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.417 ' NH2' ' HD3' ' A' ' 30' ' ' LYS . 11.8 mtp180 -77.21 -24.32 51.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 110.357 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 67.62 -73.37 0.24 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.549 1.155 . . . . 0.0 111.003 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.4 pt -108.78 -103.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.523 0.778 . . . . 0.0 109.335 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.417 ' HD3' ' NH2' ' A' ' 27' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.278 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.456 0.17 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 16.0 mmtm -49.59 152.2 1.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.559 1.162 . . . . 0.0 109.211 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 16.3 p-10 -146.57 56.84 1.17 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.424 ' O ' ' CB ' ' A' ' 5' ' ' LEU . 2.1 mmt180 -130.08 10.57 5.42 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 110.313 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 1.023 HD13 ' N ' ' A' ' 6' ' ' GLY . 0.0 OUTLIER 168.72 -46.53 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.468 1.105 . . . . 0.0 109.327 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 1.023 ' N ' HD13 ' A' ' 5' ' ' LEU . . . -48.02 -100.16 0.01 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.422 1.076 . . . . 0.0 110.99 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.468 ' HA ' ' CG2' ' A' ' 10' ' ' VAL . 7.0 m -49.64 -26.69 3.86 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 0.758 . . . . 0.0 110.392 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.447 ' O ' HD13 ' A' ' 12' ' ' ILE . 5.4 m95 -45.33 -31.07 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 108.047 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.696 ' CZ3' HD13 ' A' ' 13' ' ' LEU . 3.4 p-90 -88.36 -40.05 13.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.487 1.117 . . . . 0.0 107.99 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.468 ' CG2' ' HA ' ' A' ' 7' ' ' THR . 90.6 t -53.5 -26.94 13.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.437 1.085 . . . . 0.0 109.287 179.943 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -73.18 -30.45 63.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.407 1.067 . . . . 0.0 109.274 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.447 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.7 mp -68.01 -39.57 81.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.696 HD13 ' CZ3' ' A' ' 9' ' ' TRP . 0.4 OUTLIER -76.25 -17.1 59.64 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.459 1.1 . . . . 0.0 109.316 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.4 m -104.57 -3.81 23.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.464 1.102 . . . . 0.0 108.322 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -100.34 -25.89 14.08 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.447 1.092 . . . . 0.0 110.936 -179.868 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.456 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -91.52 -61.23 1.69 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -40.28 -35.19 0.39 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.152 . . . . 0.0 109.318 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.473 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -63.66 -52.98 58.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.758 ' C ' HG22 ' A' ' 24' ' ' VAL . 23.8 m -90.67 24.21 2.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.135 . . . . 0.0 109.977 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.849 ' C ' HG21 ' A' ' 24' ' ' VAL . 0.0 OUTLIER -112.0 -41.46 3.98 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.393 1.058 . . . . 0.0 109.606 -179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.641 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -155.65 34.92 0.36 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 109.263 -179.929 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.473 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 0.1 OUTLIER -133.6 -68.07 0.58 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.504 1.127 . . . . 0.0 109.875 -179.921 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 79.1 p -101.74 20.93 15.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 0.0 110.408 -179.9 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.849 HG21 ' C ' ' A' ' 20' ' ' HIS . 2.2 t -83.65 -12.97 11.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.456 1.097 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -59.98 150.87 27.74 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -134.2 -64.97 0.67 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.325 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.499 ' CZ ' ' O ' ' A' ' 29' ' ' ILE . 0.0 OUTLIER -49.7 -22.57 1.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.335 179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 63.52 -76.13 0.04 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.511 1.132 . . . . 0.0 110.987 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.581 HG22 ' N ' ' A' ' 30' ' ' LYS . 43.8 mm -105.68 -102.92 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 0.78 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.581 ' N ' HG22 ' A' ' 29' ' ' ILE . 6.5 mtpt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.103 . . . . 0.0 109.373 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.348 0 CA-C-O 120.523 0.201 . . . . 0.0 111.086 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.3 ttmt 69.95 137.74 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . 0.561 ' ND2' HG22 ' A' ' 7' ' ' THR . 17.2 m120 -54.54 -85.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 76.64 -53.83 0.58 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.429 1.08 . . . . 0.0 110.264 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.86 HD13 ' H ' ' A' ' 6' ' ' GLY . 0.3 OUTLIER -178.22 163.88 1.71 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.568 1.167 . . . . 0.0 109.3 -179.966 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.86 ' H ' HD13 ' A' ' 5' ' ' LEU . . . 63.01 15.75 56.54 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.58 1.175 . . . . 0.0 110.995 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.561 HG22 ' ND2' ' A' ' 3' ' ' ASN . 52.4 m -158.24 -47.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 0.768 . . . . 0.0 110.395 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.554 ' HD1' HD22 ' A' ' 5' ' ' LEU . 0.1 OUTLIER -41.37 -41.26 1.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.133 . . . . 0.0 107.984 179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.556 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.8 p-90 -75.4 -46.44 32.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.506 1.128 . . . . 0.0 107.967 -179.923 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.556 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 84.0 t -42.71 -39.18 0.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.407 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.25 -33.23 1.51 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.519 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 0.9 OUTLIER -59.14 -47.35 90.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.961 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.425 ' N ' ' O ' ' A' ' 10' ' ' VAL . 3.6 mp -73.36 -20.6 60.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.254 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 2.6 t -97.28 6.3 48.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 108.295 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.407 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -106.29 -22.69 12.76 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.587 1.18 . . . . 0.0 110.952 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.458 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -98.6 -59.51 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.422 HD23 ' HB3' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -42.0 -30.61 0.28 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.434 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -54.89 -62.72 1.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.327 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.47 ' HA ' ' CB ' ' A' ' 23' ' ' THR . 11.5 p -91.03 27.72 1.77 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 110.022 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.497 ' O ' ' CG2' ' A' ' 24' ' ' VAL . 0.0 OUTLIER -126.38 -43.43 1.77 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.54 1.15 . . . . 0.0 109.577 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.425 ' O ' HD23 ' A' ' 21' ' ' LEU . 1.7 tt -104.0 4.02 34.06 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.569 1.168 . . . . 0.0 109.316 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.434 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 0.7 OUTLIER -128.01 -70.5 0.69 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.112 . . . . 0.0 109.974 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.47 ' CB ' ' HA ' ' A' ' 19' ' ' SER . 97.6 m -52.08 -21.96 3.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.472 1.107 . . . . 0.0 110.386 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.497 ' CG2' ' O ' ' A' ' 20' ' ' HIS . 2.9 t -69.18 -21.12 24.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.19 144.6 26.26 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.156 . . . . 0.0 109.323 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -174.43 -41.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.459 ' C ' HD12 ' A' ' 29' ' ' ILE . 4.7 mmm-85 -78.31 -69.97 0.52 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.507 1.129 . . . . 0.0 110.285 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 65.79 -76.1 0.11 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.517 1.136 . . . . 0.0 110.94 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.459 HD12 ' C ' ' A' ' 27' ' ' ARG . 2.6 mp 41.58 90.16 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.451 0.736 . . . . 0.0 109.324 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 12.2 mmtt . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 109.341 179.952 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 10.2 mtt . . . . . 0 N--CA 1.452 -0.346 0 CA-C-O 120.509 0.195 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -23.15 15.48 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 109.314 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . 0.425 ' OD1' ' NE1' ' A' ' 8' ' ' TRP . 0.8 OUTLIER 57.06 103.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.429 1.081 . . . . 0.0 109.283 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.411 ' HD2' ' N ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -141.77 -45.22 0.35 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.599 1.187 . . . . 0.0 110.323 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.86 HD13 ' H ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -179.21 165.37 1.46 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.86 ' H ' HD13 ' A' ' 5' ' ' LEU . . . 145.99 -84.33 0.18 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.471 1.107 . . . . 0.0 110.927 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 1.1 m -99.77 -8.27 24.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 0.776 . . . . 0.0 110.366 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.564 ' O ' HD13 ' A' ' 12' ' ' ILE . 6.5 m95 -53.33 -32.67 50.15 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.519 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.4 p-90 -89.17 -40.88 12.58 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.917 -1.142 . . . . 0.0 107.917 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.519 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 93.1 t -52.79 -24.92 7.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.375 1.047 . . . . 0.0 109.335 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -79.45 -27.53 41.63 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.405 1.066 . . . . 0.0 109.252 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.564 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.5 mp -68.43 -47.83 75.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 109.245 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.43 ' HA ' HD22 ' A' ' 16' ' ' LEU . 0.6 OUTLIER -68.82 -17.59 64.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.308 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 20.4 m -100.81 -10.84 20.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 108.301 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.447 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.3 OUTLIER -98.82 -18.85 17.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.419 1.075 . . . . 0.0 110.968 -179.968 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.879 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -93.67 -50.56 5.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.879 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -58.58 -28.74 65.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.339 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 22' ' ' SER . . . -39.74 -77.18 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.127 . . . . 0.0 109.335 179.917 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 54.1 p -43.49 -46.92 7.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.021 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.56 ' O ' HG21 ' A' ' 24' ' ' VAL . 1.4 t-80 -54.48 -40.16 68.2 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 109.599 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 17' ' ' LEU . 0.3 OUTLIER -119.14 44.78 2.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.159 . . . . 0.0 109.325 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' ALA . 22.7 t -148.0 -73.69 0.2 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.999 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 5.9 m -77.68 -17.94 57.15 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 0.0 110.447 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.56 HG21 ' O ' ' A' ' 20' ' ' HIS . 3.0 t -56.97 -22.77 16.83 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.584 ' O ' ' HB2' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -62.18 126.35 27.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 109.316 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.584 ' HB2' ' O ' ' A' ' 25' ' ' LYS . . . 170.97 84.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 109.268 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.413 ' N ' ' HD3' ' A' ' 27' ' ' ARG . 1.1 mpt_? -68.87 -96.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 0.0 110.307 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -108.85 7.5 33.46 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.498 1.124 . . . . 0.0 111.044 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.1 pt -129.5 174.72 12.02 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.425 0.721 . . . . 0.0 109.27 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 6.2 ptpp? . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.218 179.963 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 CA-C-O 120.485 0.183 . . . . 0.0 111.054 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.4 mtpp -49.55 143.48 6.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 -179.943 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -49.93 110.74 0.42 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 76.64 -53.81 0.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 110.299 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.791 HD23 ' N ' ' A' ' 6' ' ' GLY . 7.5 tt -66.69 173.02 3.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.443 1.09 . . . . 0.0 109.269 -179.93 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.791 ' N ' HD23 ' A' ' 5' ' ' LEU . . . 103.89 11.25 32.92 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.449 1.093 . . . . 0.0 110.971 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.453 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.4 m -167.03 -41.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 0.0 110.393 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.424 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.5 OUTLIER -41.04 -41.47 1.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.577 1.173 . . . . 0.0 108.044 179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.582 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 1.7 p-90 -74.3 -47.95 31.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 108.027 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.582 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 73.6 t -42.95 -37.3 0.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.1 . . . . 0.0 109.313 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.444 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.18 -34.86 2.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.446 1.091 . . . . 0.0 109.242 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.426 ' N ' HD12 ' A' ' 12' ' ' ILE . 1.5 mp -63.91 -44.15 97.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 10' ' ' VAL . 0.5 OUTLIER -72.94 -16.61 61.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.296 -179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 13.0 m -105.59 2.63 28.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 108.348 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.444 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -107.14 -31.78 8.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 110.996 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.475 HD12 ' HA ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -91.37 -58.49 2.43 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.286 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -39.69 -35.77 0.35 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.508 ' O ' ' CB ' ' A' ' 22' ' ' SER . . . -57.68 -59.15 5.64 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 88.2 p -91.36 30.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.041 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.808 ' O ' HG11 ' A' ' 24' ' ' VAL . 0.1 OUTLIER -126.15 -42.96 1.83 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.576 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.4 ' HB2' ' CE1' ' A' ' 20' ' ' HIS . 0.6 OUTLIER -126.84 20.92 7.01 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 109.28 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.508 ' CB ' ' O ' ' A' ' 18' ' ' ALA . 0.2 OUTLIER -143.48 -78.97 0.21 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.483 1.114 . . . . 0.0 109.992 -179.981 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.455 ' O ' ' CG2' ' A' ' 23' ' ' THR . 1.0 OUTLIER -78.32 2.05 19.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 110.383 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.808 HG11 ' O ' ' A' ' 20' ' ' HIS . 9.2 p -68.74 -24.44 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.2 pttt -87.58 147.66 25.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -173.28 58.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.254 179.894 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 3.5 ptm180 -141.68 -45.41 0.36 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 0.0 110.311 179.937 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 73.04 -57.06 1.84 Allowed Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.526 1.141 . . . . 0.0 110.946 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -54.19 -103.11 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.528 0.781 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.9 ptmt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.304 -179.93 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.55 0.214 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 70.12 67.39 0.22 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 67.83 168.47 0.26 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.516 1.135 . . . . 0.0 109.329 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -63.76 -17.71 63.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 110.249 -179.923 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.901 HD12 ' N ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -159.94 159.18 31.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.277 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.901 ' N ' HD12 ' A' ' 5' ' ' LEU . . . 159.54 42.9 0.02 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.448 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.1 m -172.19 -41.81 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 0.73 . . . . 0.0 110.383 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.472 ' CD1' HD13 ' A' ' 5' ' ' LEU . 0.5 OUTLIER -41.06 -42.69 2.01 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.927 -1.138 . . . . 0.0 107.927 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.574 ' CD2' ' N ' ' A' ' 10' ' ' VAL . 2.1 p-90 -73.73 -47.49 38.92 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.574 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 72.0 t -42.56 -37.74 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.154 . . . . 0.0 109.328 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -44.47 -35.07 2.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.556 1.16 . . . . 0.0 109.299 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.439 ' CD1' ' N ' ' A' ' 12' ' ' ILE . 1.3 mp -61.92 -47.16 94.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.535 1.147 . . . . 0.0 109.287 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.423 ' N ' ' O ' ' A' ' 10' ' ' VAL . 1.2 mp -70.28 -17.33 63.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -103.04 1.04 32.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.361 1.038 . . . . 0.0 108.302 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.448 ' N ' ' O ' ' A' ' 11' ' ' ALA . 4.7 tpt -101.6 -31.93 10.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.546 1.154 . . . . 0.0 110.953 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.458 ' O ' ' N ' ' A' ' 18' ' ' ALA . 0.7 OUTLIER -88.56 -63.75 1.25 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.416 1.072 . . . . 0.0 109.243 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.726 HD21 HD22 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -37.61 -32.55 0.06 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.458 ' N ' ' O ' ' A' ' 16' ' ' LEU . . . -55.15 -69.58 0.13 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.564 1.165 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.77 ' HA ' HG22 ' A' ' 23' ' ' THR . 75.0 m -90.21 16.61 8.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.575 1.172 . . . . 0.0 110.053 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.628 ' O ' HG11 ' A' ' 24' ' ' VAL . 19.0 t-80 -112.99 -28.11 7.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.558 1.161 . . . . 0.0 109.596 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.726 HD22 HD21 ' A' ' 17' ' ' LEU . 19.6 tp -122.48 26.52 8.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 11.8 m -139.68 -72.06 0.38 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 0.0 109.997 -179.942 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.77 HG22 ' HA ' ' A' ' 19' ' ' SER . 5.0 t -79.47 -20.58 47.0 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 110.39 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.628 HG11 ' O ' ' A' ' 20' ' ' HIS . 8.6 p -44.51 -27.18 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.125 . . . . 0.0 109.272 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.492 ' O ' ' HB3' ' A' ' 26' ' ' ALA . 5.5 ptmt -48.36 154.27 0.64 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.3 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.492 ' HB3' ' O ' ' A' ' 25' ' ' LYS . . . 70.82 77.86 0.18 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.469 1.106 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.09 -19.1 17.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.135 . . . . 0.0 110.309 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -39.82 -44.08 2.55 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.44 1.087 . . . . 0.0 110.981 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.624 HG22 ' N ' ' A' ' 30' ' ' LYS . 72.7 mt -61.3 -103.03 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.42 0 O-C-N 124.417 0.716 . . . . 0.0 109.235 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.624 ' N ' HG22 ' A' ' 29' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.555 0.217 . . . . 0.0 111.018 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 7.6 ttpp -108.2 103.73 12.98 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER 172.01 -34.16 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 3.6 ptp180 -153.63 93.73 1.71 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 110.267 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.802 ' C ' HD23 ' A' ' 5' ' ' LEU . 1.5 tt -44.78 -34.18 2.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.337 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -62.81 76.13 0.03 OUTLIER Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.504 1.128 . . . . 0.0 111.009 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.465 ' N ' ' O ' ' A' ' 5' ' ' LEU . 0.9 OUTLIER 178.67 -54.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 0.781 . . . . 0.0 110.387 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.514 ' O ' ' CE3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -43.48 -37.7 2.53 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.539 1.149 . . . . 0.0 108.001 180.0 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.527 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 4.0 p-90 -79.35 -43.52 23.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 107.994 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.527 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 92.3 t -45.17 -35.41 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.558 1.161 . . . . 0.0 109.3 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.439 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -53.34 -40.48 64.93 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.46 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.5 mp -59.95 -47.83 90.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.52 -27.23 64.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -90.14 -22.47 21.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 108.252 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.439 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.14 -1.92 56.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.978 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 1.016 HD13 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -112.51 -46.62 3.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.302 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 1.016 ' N ' HD13 ' A' ' 16' ' ' LEU . 13.1 tp -55.8 -35.53 66.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 109.319 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -39.6 -78.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.564 1.165 . . . . 0.0 109.279 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.74 -34.47 71.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.11 . . . . 0.0 109.947 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.573 ' CD2' HG11 ' A' ' 24' ' ' VAL . 4.3 t-160 -44.3 -42.76 6.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.584 -179.934 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.682 ' O ' HD12 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -113.95 46.45 1.32 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 0.0 109.218 -179.951 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -141.4 -74.0 0.32 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.133 . . . . 0.0 110.025 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 2.0 m -115.16 -8.52 12.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.403 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.573 HG11 ' CD2' ' A' ' 20' ' ' HIS . 2.4 t -65.2 -20.95 28.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.38 147.36 40.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -72.19 -56.59 5.3 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.546 1.154 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.0 -18.42 60.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 110.363 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 69.63 -68.56 0.57 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 3.5 mt -84.78 98.91 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.514 0.773 . . . . 0.0 109.297 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 19.9 mtmt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.141 . . . . 0.0 109.295 179.969 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.51 0.195 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.9 mttt 59.14 97.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.298 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -88.91 -52.14 5.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 109.278 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.8 ppt_? -47.14 -24.58 0.7 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 110.359 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.924 HD12 ' N ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -119.55 163.28 17.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.572 1.17 . . . . 0.0 109.342 -180.0 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.924 ' N ' HD12 ' A' ' 5' ' ' LEU . . . 142.51 44.92 0.05 OUTLIER Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.464 1.102 . . . . 0.0 111.02 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.441 ' O ' ' N ' ' A' ' 10' ' ' VAL . 0.9 OUTLIER 176.64 -40.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 0.781 . . . . 0.0 110.393 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.473 ' CD1' HD13 ' A' ' 5' ' ' LEU . 0.8 OUTLIER -40.82 -43.07 1.95 Allowed 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.043 -1.095 . . . . 0.0 108.043 179.936 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.756 ' CH2' HD12 ' A' ' 13' ' ' LEU . 2.1 p-90 -72.75 -48.08 41.49 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.601 HG22 ' CZ2' ' A' ' 9' ' ' TRP . 79.4 t -43.5 -36.29 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 0.0 109.274 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -45.97 -34.69 4.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.243 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.404 ' HB ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -66.12 -44.59 91.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.453 1.096 . . . . 0.0 109.312 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.756 HD12 ' CH2' ' A' ' 9' ' ' TRP . 2.0 mt -68.95 -16.86 63.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 109.266 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 8.9 t -102.15 -11.96 18.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 0.0 108.272 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 11' ' ' ALA . 2.8 ttp -100.07 -18.28 17.06 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 110.995 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.872 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -94.6 -50.67 5.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.309 179.99 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.872 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -55.78 -32.75 63.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 109.267 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 17' ' ' LEU . . . -39.63 -76.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.412 ' O ' ' N ' ' A' ' 22' ' ' SER . 89.7 p -47.56 -52.84 16.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.567 1.167 . . . . 0.0 109.999 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . . . . . . . . . 37.8 m80 -40.14 -43.33 1.61 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.108 . . . . 0.0 109.606 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.4 mp -111.52 45.11 1.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 109.329 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.412 ' N ' ' O ' ' A' ' 19' ' ' SER . 0.6 OUTLIER -154.06 -91.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.143 . . . . 0.0 110.032 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . . . . . . . . . 77.1 p -87.8 15.86 6.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.451 1.095 . . . . 0.0 110.371 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . . . . . . . . . 59.9 t -111.53 -17.29 8.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 109.256 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.8 156.54 22.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.376 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -133.82 -61.02 0.81 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.571 1.169 . . . . 0.0 109.316 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 57.13 107.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.148 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -91.11 -53.26 2.22 Favored Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.481 1.113 . . . . 0.0 110.948 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 2.1 mt -51.44 -22.89 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.592 0.819 . . . . 0.0 109.263 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 93.2 mttt . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.482 1.114 . . . . 0.0 109.244 179.968 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 CA-C-O 120.49 0.186 . . . . 0.0 110.975 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 63.63 152.82 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.55 1.156 . . . . 0.0 109.343 -179.999 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -70.74 159.23 34.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.253 179.989 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 17.5 mmt85 49.8 98.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.416 1.073 . . . . 0.0 110.296 179.994 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.759 ' C ' HD12 ' A' ' 5' ' ' LEU . 0.3 OUTLIER -121.86 153.2 38.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.422 1.076 . . . . 0.0 109.294 -179.975 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.655 ' N ' HD12 ' A' ' 5' ' ' LEU . . . 168.73 40.4 0.03 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.594 1.183 . . . . 0.0 110.993 179.935 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.442 ' O ' ' N ' ' A' ' 10' ' ' VAL . 1.3 m -168.03 -43.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 0.796 . . . . 0.0 110.423 179.96 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.429 ' C ' ' CE3' ' A' ' 8' ' ' TRP . 0.3 OUTLIER -41.01 -42.07 1.81 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.573 1.171 . . . . 0.0 108.019 179.995 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.705 ' HZ3' HD13 ' A' ' 13' ' ' LEU . 2.5 p-90 -74.4 -47.47 33.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 108.039 -179.996 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.571 ' N ' ' CD2' ' A' ' 9' ' ' TRP . 71.3 t -42.21 -37.5 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 109.274 179.948 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -46.52 -41.69 14.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.569 1.168 . . . . 0.0 109.277 -179.958 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.408 ' N ' ' O ' ' A' ' 9' ' ' TRP . 1.7 mp -57.73 -46.65 86.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.705 HD13 ' HZ3' ' A' ' 9' ' ' TRP . 0.8 OUTLIER -61.89 -28.19 69.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.088 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . . . . . . . . . 7.1 t -87.97 -18.3 29.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.504 1.128 . . . . 0.0 108.278 179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.45 ' N ' ' O ' ' A' ' 11' ' ' ALA . 0.0 OUTLIER -92.29 -3.05 56.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 111.063 179.94 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 1.031 HD13 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -111.45 -46.3 3.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.117 . . . . 0.0 109.323 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 1.031 ' N ' HD13 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -56.53 -36.78 69.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 0.0 109.255 -179.981 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -40.88 -76.46 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.416 1.072 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.431 ' HA ' ' CB ' ' A' ' 22' ' ' SER . 12.1 m -59.99 -31.94 70.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.998 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 0.522 ' HA ' ' CG2' ' A' ' 24' ' ' VAL . 4.0 t-160 -45.58 -45.41 13.61 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 109.652 179.957 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.4 tt -111.06 38.04 2.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.431 ' CB ' ' HA ' ' A' ' 19' ' ' SER . 0.4 OUTLIER -128.04 -70.44 0.69 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 109.996 -179.999 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.501 HG22 ' O ' ' A' ' 23' ' ' THR . 1.5 m -132.91 6.45 3.96 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.538 1.149 . . . . 0.0 110.368 -179.938 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.522 ' CG2' ' HA ' ' A' ' 20' ' ' HIS . 0.3 OUTLIER -40.99 -29.49 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.578 1.174 . . . . 0.0 109.237 -179.936 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.433 ' N ' ' C ' ' A' ' 23' ' ' THR . 0.3 OUTLIER -54.72 176.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 109.335 179.968 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -160.32 65.2 0.33 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.306 179.999 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.593 ' HB2' HG23 ' A' ' 29' ' ' ILE . 0.0 OUTLIER -73.94 -24.68 59.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.133 . . . . 0.0 110.318 179.962 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 59.93 29.49 67.92 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.438 1.087 . . . . 0.0 111.011 -179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.593 HG23 ' HB2' ' A' ' 27' ' ' ARG . 1.1 pp -99.21 -36.8 5.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.766 . . . . 0.0 109.275 179.972 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.401 ' C ' ' O ' ' A' ' 29' ' ' ILE . 12.5 mttt . . . . . 0 C--N 1.323 -0.556 0 O-C-N 124.554 1.159 . . . . 0.0 109.301 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.52 0.2 . . . . 0.0 111.012 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.19 -104.98 0.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.302 179.956 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -162.73 -55.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 0.0 109.304 -179.963 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 13.9 ptp180 -88.64 -25.67 22.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.445 1.091 . . . . 0.0 110.316 -179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.436 ' HA ' HD22 ' A' ' 5' ' ' LEU . 0.2 OUTLIER 54.36 -155.91 0.23 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.345 -179.899 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 111.4 -88.66 0.51 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.534 1.146 . . . . 0.0 110.954 179.95 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.521 HG23 ' HB ' ' A' ' 10' ' ' VAL . 1.4 m -105.2 -18.07 14.26 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 0.754 . . . . 0.0 110.421 179.928 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.731 ' O ' HD13 ' A' ' 12' ' ' ILE . 8.9 m95 -44.3 -29.41 0.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 108.024 179.999 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' TRP . . . . . 0.468 ' CZ2' HG22 ' A' ' 10' ' ' VAL . 3.0 p-90 -92.24 -40.78 10.78 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.041 -1.096 . . . . 0.0 108.041 179.979 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.521 ' HB ' HG23 ' A' ' 7' ' ' THR . 89.7 t -54.17 -23.89 10.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 15' ' ' MET . . . -81.62 -26.29 34.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 179.948 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.731 HD13 ' O ' ' A' ' 8' ' ' TRP . 1.5 mp -69.39 -47.7 71.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.244 -179.888 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.62 -17.86 63.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.488 ' O ' ' HB2' ' A' ' 18' ' ' ALA . 0.8 OUTLIER -99.58 -13.1 19.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 108.284 -179.908 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' MET . . . . . 0.447 ' CE ' ' O ' ' A' ' 15' ' ' MET . 3.0 tpt -95.3 -14.6 23.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 110.996 -179.984 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.877 HD23 ' N ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -100.16 -51.52 3.65 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.877 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -62.56 -17.0 59.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.593 1.183 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.488 ' HB2' ' O ' ' A' ' 14' ' ' CYS . . . -67.91 -59.1 3.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 2.1 m -89.62 30.59 1.01 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.003 -179.968 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' HIS . . . . . 1.102 ' CE1' HD13 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -122.04 -38.44 2.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.648 179.949 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 1.102 HD13 ' CE1' ' A' ' 20' ' ' HIS . 0.5 OUTLIER -114.89 20.96 14.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.453 1.095 . . . . 0.0 109.297 179.949 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.482 ' OG ' ' N ' ' A' ' 23' ' ' THR . 92.7 p -115.72 -98.32 0.45 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.458 1.099 . . . . 0.0 110.074 179.952 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' THR . . . . . 0.482 ' N ' ' OG ' ' A' ' 22' ' ' SER . 32.9 p -61.16 -27.44 68.4 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.603 1.19 . . . . 0.0 110.378 -179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' VAL . . . . . 0.568 HG21 ' HA ' ' A' ' 20' ' ' HIS . 2.2 t -40.01 -30.1 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.934 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 23' ' ' THR . 0.0 OUTLIER -43.36 115.03 0.71 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.556 1.16 . . . . 0.0 109.281 -179.974 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.479 ' HB1' HD11 ' A' ' 29' ' ' ILE . . . -146.67 53.97 1.11 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.148 . . . . 0.0 109.351 179.942 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -120.52 -3.59 9.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -130.93 38.87 1.87 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.569 1.168 . . . . 0.0 111.015 -179.98 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . 0.479 HD11 ' HB1' ' A' ' 26' ' ' ALA . 1.0 OUTLIER -137.09 -105.46 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.511 0.771 . . . . 0.0 109.323 -179.987 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.308 179.991 . . . . . . . . 1 1 . 1 stop_ save_