data_2iv4_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 2iv4 _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 full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 54.5 t . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 57.5 t30 -131.51 15.39 4.96 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.412 1.07 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -84.96 -54.73 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.8 m -59.7 -40.08 86.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.385 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 3.5 mp -60.85 -54.47 34.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -57.78 -27.35 63.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.74 -54.43 7.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.329 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 80.5 t60 -61.05 -14.99 27.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.608 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 188' ' ' THR . . . . . 0.482 ' O ' ' CB ' ' A' ' 192' ' ' THR . 96.5 m -84.75 -20.5 30.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.365 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 3.5 t -74.9 -16.06 16.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 8.9 m -78.05 -33.97 50.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.43 1.082 . . . . 0.0 110.436 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 1.5 t -103.83 -9.97 18.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.1 . . . . 0.0 110.405 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.482 ' CB ' ' O ' ' A' ' 188' ' ' THR . 26.9 m -108.96 -21.27 12.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.159 . . . . 0.0 110.448 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.42 ' CG2' ' O ' ' A' ' 192' ' ' THR . 3.3 t 43.27 49.57 5.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.422 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 21.1 tttm -77.83 81.05 4.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.252 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.458 1.098 . . . . 0.0 111.005 -179.979 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 3.1 t . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -134.18 16.17 3.8 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.272 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.9 mp -84.93 -46.87 17.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.328 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.3 m -61.38 -39.68 91.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 110.423 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.9 mt -63.73 -50.73 76.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.383 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 3.4 mttt -61.98 -26.04 67.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 0.0 109.31 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.08 -55.4 5.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 1.171 . . . . 0.0 110.293 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -57.83 -18.28 21.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.545 1.153 . . . . 0.0 109.639 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 82.4 m -82.93 -20.55 35.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.15 . . . . 0.0 110.383 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.426 ' O ' ' N ' ' A' ' 193' ' ' THR . 25.1 t -74.93 -31.66 25.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 17.1 m -61.48 -49.51 76.47 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 110.421 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 27.9 m -76.47 -41.3 47.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.402 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 57.3 m -79.02 0.63 26.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 110.437 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.426 ' N ' ' O ' ' A' ' 189' ' ' VAL . 67.4 p 38.8 49.48 1.52 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.429 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -84.19 64.75 8.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.266 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 0.0 110.995 -179.984 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 78.3 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 2.6 p30 -155.35 28.5 0.4 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.095 . . . . 0.0 109.235 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.0 mp -81.71 -52.45 13.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 27.0 m -68.35 -49.33 61.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 110.407 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.8 mp -47.9 -59.43 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.127 . . . . 0.0 109.383 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 2.5 tttt -52.52 -29.02 23.1 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.524 1.14 . . . . 0.0 109.349 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -74.68 -53.38 9.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.575 1.172 . . . . 0.0 110.294 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 8.7 m170 -59.65 -16.08 23.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.634 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 82.4 m -83.47 -20.55 33.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 110.377 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 193' ' ' THR . 3.5 t -74.92 -32.58 27.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 10.7 m -61.8 -52.49 63.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 110.395 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 2.4 t -72.82 -35.73 67.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 110.408 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 35.4 m -85.18 3.32 39.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.452 1.095 . . . . 0.0 110.402 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.432 ' N ' ' O ' ' A' ' 189' ' ' VAL . 4.9 t 39.17 49.68 1.75 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.425 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -84.04 135.61 34.36 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 O-C-N 124.605 1.191 . . . . 0.0 110.919 179.98 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 74.8 t . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 13.1 t-20 -132.63 15.74 4.4 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -84.78 -52.86 11.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.333 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.0 m -59.82 -37.45 79.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 110.405 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 1.7 mp -62.4 -61.12 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.462 1.101 . . . . 0.0 109.279 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 27.2 tttm -51.41 -29.08 14.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -74.99 -53.12 9.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 110.315 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 6.1 t-80 -58.85 -16.69 18.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.538 1.149 . . . . 0.0 109.584 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 63.8 m -83.45 -20.56 33.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 110.389 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 6.3 t -74.99 -21.83 16.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 65.5 m -66.77 -47.85 70.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.13 . . . . 0.0 110.395 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 41.0 m -80.0 -45.82 17.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 89.9 m -74.55 -4.69 38.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.434 1.084 . . . . 0.0 110.37 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 2.9 t 40.99 50.67 3.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.423 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.59 -63.53 1.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 109.239 -179.923 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 O-C-N 124.532 1.145 . . . . 0.0 110.987 -179.964 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . 0.403 ' HA ' ' CD1' ' A' ' 184' ' ' ILE . 5.0 p-10 -137.55 15.62 2.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.315 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.1 mp -84.88 -44.16 17.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 3.2 m -61.9 -44.5 96.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.382 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . 0.403 ' CD1' ' HA ' ' A' ' 181' ' ' ASN . 2.8 mp -56.05 -59.62 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 1.9 tttt -52.18 -29.11 20.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.581 1.176 . . . . 0.0 109.303 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -53.4 8.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.161 . . . . 0.0 110.293 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 1.6 t-80 -55.44 -19.26 8.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.581 1.176 . . . . 0.0 109.575 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 52.9 m -82.39 -20.56 36.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.381 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.418 ' O ' ' CA ' ' A' ' 193' ' ' THR . 37.3 t -75.05 -29.05 21.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 36.7 m -66.41 -60.2 2.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.359 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 7.6 m -55.21 -52.69 62.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 110.495 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 1.4 m -79.53 2.33 22.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.098 . . . . 0.0 110.468 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.418 ' CA ' ' O ' ' A' ' 189' ' ' VAL . 5.4 t 40.03 50.49 2.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 0.0 110.375 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 30.3 tttt -66.97 109.0 2.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 O-C-N 124.545 1.153 . . . . 0.0 111.028 -179.998 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 19.2 t . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 3.4 p30 -155.52 28.91 0.39 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -81.19 -63.63 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.06 -40.49 90.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 3.8 mt -56.95 -70.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 109.312 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.64 -30.99 0.68 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.312 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.79 -51.71 13.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.267 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . 0.471 ' CD2' ' O ' ' A' ' 187' ' ' HIS . 8.8 t60 -60.2 -15.65 26.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.578 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 52.8 m -83.95 -20.55 32.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.447 1.092 . . . . 0.0 110.353 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.442 ' O ' ' N ' ' A' ' 193' ' ' THR . 3.2 t -75.03 -28.94 21.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 90.0 m -64.67 -40.59 95.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 110.368 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 14.8 t -88.2 -37.92 15.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 110.397 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 59.1 m -82.3 -3.25 54.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 110.416 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.442 ' N ' ' O ' ' A' ' 189' ' ' VAL . 37.8 p 39.77 50.42 2.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 110.43 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.11 -57.09 7.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.969 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . 0.415 ' O ' ' CG1' ' A' ' 184' ' ' ILE . 45.2 t . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 25.5 p-10 -118.16 -5.27 10.93 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.148 . . . . 0.0 109.27 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -84.56 -50.5 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 109.262 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.94 -28.23 68.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 110.437 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . 0.415 ' CG1' ' O ' ' A' ' 180' ' ' VAL . 33.0 mm -63.5 -63.48 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.301 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 9.2 tttt -49.34 -29.69 6.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.319 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.77 -52.81 10.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -58.91 -16.73 19.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.571 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 65.8 m -83.43 -20.59 33.83 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.483 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 6.0 t -74.99 -26.72 19.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.123 . . . . 0.0 109.301 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 45.0 m -68.76 -49.87 55.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 110.387 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 50.0 m -67.36 -49.55 63.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.468 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 3.2 m -77.85 -1.4 31.45 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.533 1.145 . . . . 0.0 110.375 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 25.0 p 44.47 49.69 8.23 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 110.377 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 2.3 tptt -72.5 119.27 16.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.291 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 O-C-N 124.496 1.123 . . . . 0.0 110.93 -179.962 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . 0.425 ' O ' ' CG1' ' A' ' 184' ' ' ILE . 10.8 t . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 51.1 t30 -116.9 -6.85 11.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.311 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.8 mp -84.86 -47.9 16.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 109.355 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.1 m -68.12 -29.71 68.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.383 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . 0.425 ' CG1' ' O ' ' A' ' 180' ' ' VAL . 23.4 mm -63.45 -66.65 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 3.7 tttt -46.29 -30.51 2.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.96 -52.36 11.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 110.318 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . 0.464 ' CD2' ' O ' ' A' ' 187' ' ' HIS . 21.2 t-160 -54.7 -19.76 6.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.624 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 188' ' ' THR . . . . . 0.432 ' O ' ' CB ' ' A' ' 192' ' ' THR . 45.4 m -82.34 -20.7 36.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 110.385 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.413 ' O ' ' N ' ' A' ' 193' ' ' THR . 42.1 t -74.95 -25.89 18.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 109.324 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 21.4 m -64.82 -46.9 80.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.384 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 9.2 t -84.36 -36.65 22.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 110.373 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.432 ' CB ' ' O ' ' A' ' 188' ' ' THR . 24.6 m -80.74 -5.77 57.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.372 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.413 ' N ' ' O ' ' A' ' 189' ' ' VAL . 70.5 p 39.29 51.86 2.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 110.52 -179.907 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.66 -20.35 43.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.528 0.891 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 179.972 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 14.7 p . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 29.3 p-10 -155.59 31.69 0.37 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.1 mp -84.64 -53.29 11.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.486 1.116 . . . . 0.0 109.293 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.8 m -78.27 -38.73 42.03 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.496 1.123 . . . . 0.0 110.389 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.5 mp -58.03 -47.56 86.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.239 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . 0.417 ' O ' ' CG2' ' A' ' 189' ' ' VAL . 0.4 OUTLIER -65.13 -25.31 67.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.94 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.69 -56.04 5.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.158 . . . . 0.0 110.297 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -65.03 -18.35 65.22 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.541 1.151 . . . . 0.0 109.583 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 55.2 m -85.12 -20.85 29.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.422 ' O ' ' N ' ' A' ' 193' ' ' THR . 23.0 t -67.67 -11.47 14.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 0.0 109.247 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 3.0 m -70.4 -63.61 1.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 110.43 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 4.5 t -86.25 45.88 1.28 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.461 1.101 . . . . 0.0 110.434 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.41 ' O ' ' OG1' ' A' ' 193' ' ' THR . 0.9 OUTLIER -169.01 -40.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.358 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.422 ' N ' ' O ' ' A' ' 189' ' ' VAL . 5.3 p 54.28 50.73 15.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 110.437 -179.904 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 13.0 tptm -62.05 153.2 30.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.367 179.91 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.048 0 O-C-N 124.514 1.134 . . . . 0.0 111.018 -179.965 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 10.7 t . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 4.8 p-10 -137.79 18.09 2.86 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 109.362 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.4 mp -80.64 -57.5 4.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 3.5 m -55.18 -42.54 73.35 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 110.449 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 3.7 mt -58.38 -69.72 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 6.9 ttpm? -42.94 -31.63 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.323 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.01 -51.85 12.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.319 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -54.22 -20.11 6.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 109.584 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 188' ' ' THR . . . . . 0.491 ' O ' ' CB ' ' A' ' 192' ' ' THR . 27.7 m -83.21 -20.98 33.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 110.357 -179.935 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 49.3 t -72.13 -11.93 15.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 39.9 m -76.43 -44.12 37.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.373 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 3.0 t -98.2 -12.43 21.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 110.402 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.491 ' CB ' ' O ' ' A' ' 188' ' ' THR . 16.0 m -104.38 -10.65 17.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 110.402 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.491 ' O ' ' CG2' ' A' ' 193' ' ' THR . 4.4 t 35.47 46.68 0.29 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.121 . . . . 0.0 110.439 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.15 137.51 4.38 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.441 1.088 . . . . 0.0 109.331 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.958 0 O-C-N 124.561 1.163 . . . . 0.0 110.914 -179.978 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 35.9 m . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 57.0 t30 -170.79 33.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.287 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 3.9 mp -84.88 -48.96 16.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 109.269 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 23.7 m -75.28 -49.39 19.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.398 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.9 mp -52.76 -50.98 39.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.549 1.156 . . . . 0.0 109.232 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 25.6 ttpt -60.46 -27.44 67.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . 0.404 ' O ' ' N ' ' A' ' 189' ' ' VAL . 0.0 OUTLIER -75.19 -56.18 4.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.47 1.106 . . . . 0.0 110.294 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 31.1 m-70 -53.51 -20.45 4.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.595 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.7 m -83.25 -21.52 33.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 110.414 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.471 ' CG2' ' HG2' ' A' ' 194' ' ' LYS . 54.7 t -69.53 -10.48 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 15.2 m -97.14 -13.49 22.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.449 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 3.7 m -113.96 -29.17 7.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.336 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 1.1 m -102.58 -6.82 22.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 110.448 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.42 ' C ' ' N ' ' A' ' 195' ' ' GLY . 2.7 t 39.35 56.88 2.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.42 1.075 . . . . 0.0 110.388 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . 0.471 ' HG2' ' CG2' ' A' ' 189' ' ' VAL . 0.2 OUTLIER -45.14 -26.51 0.48 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . 0.429 ' N ' ' HG3' ' A' ' 194' ' ' LYS . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 41.1 t . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 4.4 p30 -154.58 30.05 0.43 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.591 1.182 . . . . 0.0 109.263 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -84.96 -53.3 11.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.352 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 16.5 m -65.9 -43.91 86.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.421 1.076 . . . . 0.0 110.373 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 1.9 mp -50.52 -57.88 2.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 0.0 109.317 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -53.81 -28.77 37.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.563 1.164 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -75.0 -53.79 8.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 14.4 t-80 -56.59 -18.33 11.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.612 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 53.8 m -84.03 -20.62 32.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 110.347 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 49.1 t -75.09 -26.95 19.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.284 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 25.5 m -76.08 -29.94 58.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.418 1.074 . . . . 0.0 110.406 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 55.5 m -92.05 -20.29 21.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 110.365 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.406 ' O ' ' C ' ' A' ' 193' ' ' THR . 27.0 m -107.5 9.45 29.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 110.431 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.406 ' C ' ' O ' ' A' ' 192' ' ' THR . 0.7 OUTLIER 37.69 49.23 1.04 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.419 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 3.2 tttt -81.31 105.05 12.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.249 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.971 0 O-C-N 124.446 1.092 . . . . 0.0 111.038 179.965 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 72.7 t . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 6.7 p-10 -132.12 15.03 4.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.157 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.5 mp -83.26 -56.07 6.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.4 m -56.99 -40.04 75.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.398 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 4.3 mp -62.46 -46.86 95.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.02 -25.03 66.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.03 -56.66 4.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 110.282 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 4.9 m170 -59.48 -16.39 23.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.627 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.2 m -85.11 -20.57 30.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.315 -179.912 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.42 ' O ' ' N ' ' A' ' 193' ' ' THR . 15.6 t -72.53 -11.71 15.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.311 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 3.5 m -71.63 -58.99 2.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 110.35 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 6.0 t -88.49 45.49 1.29 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.095 . . . . 0.0 110.408 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -170.13 -40.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 110.413 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.449 ' O ' ' N ' ' A' ' 195' ' ' GLY . 1.6 p 55.76 49.67 15.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 110.457 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.82 82.36 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 193' ' ' THR . . . . . . . . 0 CA--C 1.53 0.981 0 O-C-N 124.479 1.112 . . . . 0.0 111.003 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.356 -0.609 . . . . 0.0 109.356 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . 0.436 ' HA ' ' CD1' ' A' ' 184' ' ' ILE . 7.8 p-10 -135.53 15.81 3.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.347 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.4 mp -83.5 -54.05 9.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.3 m -56.5 -37.03 69.83 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.409 1.068 . . . . 0.0 110.392 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . 0.436 ' CD1' ' HA ' ' A' ' 181' ' ' ASN . 2.9 mp -64.18 -63.3 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.477 1.111 . . . . 0.0 109.249 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.7 -29.47 7.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -52.78 10.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.169 . . . . 0.0 110.345 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -55.73 -19.06 9.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 1.153 . . . . 0.0 109.639 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 188' ' ' THR . . . . . 0.478 ' O ' ' CB ' ' A' ' 192' ' ' THR . 55.3 m -82.71 -20.62 35.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 110.431 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 37.4 t -74.91 -24.85 18.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.558 1.162 . . . . 0.0 109.337 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 25.7 m -66.32 -45.8 79.06 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.52 1.138 . . . . 0.0 110.37 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 8.9 t -86.6 -34.59 19.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.394 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.478 ' CB ' ' O ' ' A' ' 188' ' ' THR . 21.9 m -82.85 -6.03 59.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 110.321 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.4 ' C ' ' O ' ' A' ' 192' ' ' THR . 0.7 OUTLIER 37.65 49.74 1.09 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.087 . . . . 0.0 110.396 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -64.06 -34.8 78.84 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 O-C-N 124.514 1.134 . . . . 0.0 111.053 -179.959 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 3.2 m . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 5.7 t-20 -173.92 38.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.5 mp -85.01 -56.76 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.267 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.7 m -65.19 -43.88 90.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.102 . . . . 0.0 110.4 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . 0.411 ' O ' ' N ' ' A' ' 187' ' ' HIS . 2.7 mp -49.79 -71.83 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -40.71 -31.97 0.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.79 -51.14 14.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.438 1.086 . . . . 0.0 110.307 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . 0.411 ' N ' ' O ' ' A' ' 184' ' ' ILE . 1.3 m170 -53.26 -22.1 6.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.113 . . . . 0.0 109.628 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 17.7 m -81.28 -22.56 38.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.387 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 193' ' ' THR . 94.5 t -75.22 -9.85 13.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.112 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 190' ' ' THR . . . . . 0.412 ' N ' ' HB3' ' A' ' 194' ' ' LYS . 89.4 m -46.04 -54.17 8.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 110.43 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 9.1 m -53.9 -19.06 3.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.418 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.438 ' N ' ' O ' ' A' ' 189' ' ' VAL . 1.0 OUTLIER -102.15 -71.58 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.437 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.453 ' N ' ' O ' ' A' ' 189' ' ' VAL . 0.6 OUTLIER 176.12 58.75 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 0.0 110.403 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . 0.412 ' HB3' ' N ' ' A' ' 190' ' ' THR . 0.0 OUTLIER -69.03 -33.84 74.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.569 1.168 . . . . 0.0 111.003 179.978 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 6.5 t-20 -172.82 35.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -179.913 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.2 mp -84.93 -50.68 14.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 4.4 m -69.5 -41.25 76.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 110.347 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 1.5 mp -56.1 -47.01 81.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.362 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.44 -25.36 67.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.06 -56.74 4.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.277 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 80.2 t60 -58.59 -16.88 17.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 109.617 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.3 m -85.12 -20.37 30.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.556 1.16 . . . . 0.0 110.442 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.421 ' O ' ' N ' ' A' ' 193' ' ' THR . 24.2 t -72.36 -11.53 15.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.483 1.114 . . . . 0.0 109.234 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.3 m -71.44 -59.87 2.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.42 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 3.2 t -87.93 45.43 1.28 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 110.365 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -169.67 -40.38 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 110.352 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.421 ' N ' ' O ' ' A' ' 189' ' ' VAL . 1.6 p 55.85 49.17 16.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.435 -179.896 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 10.0 tmtt? -59.64 100.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.958 0 O-C-N 124.518 1.136 . . . . 0.0 111.014 179.984 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 51.6 t-20 -173.42 36.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.254 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.7 mp -84.77 -52.46 12.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 18.4 m -70.23 -44.65 68.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.587 1.179 . . . . 0.0 110.421 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.6 mp -56.57 -52.73 49.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.278 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt -59.21 -27.2 65.51 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -55.21 5.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.326 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 75.6 t60 -59.42 -16.15 21.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 109.629 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 95.1 m -84.22 -20.62 32.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.584 1.177 . . . . 0.0 110.456 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 193' ' ' THR . 6.4 t -73.77 -11.77 14.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.437 1.085 . . . . 0.0 109.28 -179.94 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.8 m -70.24 -60.45 2.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.418 1.074 . . . . 0.0 110.376 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 4.9 t -88.69 46.96 1.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 110.419 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.417 ' O ' ' OG1' ' A' ' 193' ' ' THR . 0.9 OUTLIER -171.16 -39.27 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.522 1.139 . . . . 0.0 110.351 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.432 ' N ' ' O ' ' A' ' 189' ' ' VAL . 1.9 p 58.79 51.06 7.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 110.411 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.63 -33.53 0.29 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.282 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 O-C-N 124.445 1.091 . . . . 0.0 111.039 -179.988 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 12.3 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . 0.407 ' O ' ' CB ' ' A' ' 185' ' ' LYS . 29.4 p-10 -149.62 21.88 0.91 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.0 mp -80.81 -53.96 11.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.55 1.157 . . . . 0.0 109.297 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -79.66 -40.55 28.85 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 110.403 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.0 mp -58.51 -43.75 87.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.412 1.07 . . . . 0.0 109.279 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . 0.407 ' CB ' ' O ' ' A' ' 181' ' ' ASN . 6.1 tmtt? -68.91 -24.89 64.35 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.571 1.17 . . . . 0.0 109.332 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -58.46 3.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.155 . . . . 0.0 110.295 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -56.28 -18.7 11.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.616 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 92.1 m -85.0 -20.88 29.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.496 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.43 ' O ' ' N ' ' A' ' 193' ' ' THR . 49.2 t -69.66 -10.35 13.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.103 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 6.1 m -68.72 -67.4 0.47 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 110.404 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 21.0 m -86.19 48.31 1.6 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.364 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.507 ' O ' ' CG2' ' A' ' 193' ' ' THR . 0.9 OUTLIER -171.28 -38.66 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.145 . . . . 0.0 110.37 179.966 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.507 ' CG2' ' O ' ' A' ' 192' ' ' THR . 6.9 t 47.33 48.67 16.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.437 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 3.5 tptp -54.96 138.21 44.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.956 0 O-C-N 124.493 1.121 . . . . 0.0 111.002 -179.949 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 53.5 t . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 41.4 p-10 -136.07 17.44 3.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.4 mp -84.15 -58.93 3.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.421 1.076 . . . . 0.0 109.315 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.2 m -58.36 -38.26 76.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.427 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . 0.4 ' O ' ' OG1' ' A' ' 188' ' ' THR . 2.0 mp -60.26 -45.43 96.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -67.44 -24.87 65.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -75.12 -57.52 3.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.585 1.178 . . . . 0.0 110.281 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -57.73 -17.56 16.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.585 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 188' ' ' THR . . . . . 0.4 ' OG1' ' O ' ' A' ' 184' ' ' ILE . 93.7 m -85.06 -20.57 30.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 110.338 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.416 ' O ' ' N ' ' A' ' 193' ' ' THR . 37.4 t -71.42 -11.13 14.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 15.1 m -69.85 -63.41 1.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.375 -179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 4.2 t -86.81 46.8 1.41 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 1.164 . . . . 0.0 110.368 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -169.93 -39.66 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 110.405 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.416 ' N ' ' O ' ' A' ' 189' ' ' VAL . 1.5 p 57.84 48.88 12.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.115 . . . . 0.0 110.395 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 3.6 pttp -40.35 144.94 0.19 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.942 0 O-C-N 124.41 1.069 . . . . 0.0 111.094 179.995 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.359 -0.608 . . . . 0.0 109.359 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -136.69 16.97 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.581 1.175 . . . . 0.0 109.309 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.8 mp -82.26 -48.53 18.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 3.5 m -59.16 -47.47 85.18 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.48 1.113 . . . . 0.0 110.36 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 3.8 mt -55.75 -42.76 71.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.182 . . . . 0.0 109.236 -179.902 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 4.9 mtpp -69.66 -24.78 63.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.505 1.128 . . . . 0.0 109.216 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.15 -58.57 3.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 35.0 m170 -55.84 -19.22 10.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.412 1.07 . . . . 0.0 109.575 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 96.3 m -85.0 -20.7 30.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 110.414 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.423 ' O ' ' N ' ' A' ' 193' ' ' THR . 67.8 t -71.03 -10.26 13.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.455 1.097 . . . . 0.0 109.234 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 2.9 m -69.45 -65.7 0.68 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.143 . . . . 0.0 110.409 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 14.5 t -85.5 46.81 1.34 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.493 1.12 . . . . 0.0 110.42 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -169.21 -39.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 0.0 110.406 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.431 ' C ' ' N ' ' A' ' 195' ' ' GLY . 1.5 p 57.49 49.15 13.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.41 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 5.6 pttp -40.22 -31.38 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . 0.431 ' N ' ' C ' ' A' ' 193' ' ' THR . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.528 1.142 . . . . 0.0 110.999 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -136.32 15.84 3.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.341 179.93 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.3 mp -84.1 -60.51 2.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.1 m -56.97 -33.35 66.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 110.435 179.957 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.4 mt -63.41 -45.76 97.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.16 -25.35 66.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 -179.964 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -75.31 -58.12 3.48 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.563 1.165 . . . . 0.0 110.323 179.963 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -54.95 -19.39 6.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.472 1.107 . . . . 0.0 109.58 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 188' ' ' THR . . . . . 0.501 ' O ' ' CB ' ' A' ' 192' ' ' THR . 91.5 m -85.13 -22.37 28.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.398 179.947 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.467 ' CG2' ' HG2' ' A' ' 194' ' ' LYS . 56.1 t -65.36 -11.93 12.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 3.0 m -78.29 -45.39 22.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.582 1.177 . . . . 0.0 110.412 -179.965 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 8.9 t -101.78 -2.98 28.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.419 179.966 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.501 ' CB ' ' O ' ' A' ' 188' ' ' THR . 18.8 m -113.17 -19.69 11.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.14 . . . . 0.0 110.405 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER 37.73 47.19 0.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.417 -179.968 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . 0.467 ' HG2' ' CG2' ' A' ' 189' ' ' VAL . 0.1 OUTLIER -70.99 -17.56 62.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.33 179.99 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 O-C-N 124.565 1.166 . . . . 0.0 111.02 -179.969 . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 33.1 t-20 -175.1 90.8 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.604 1.19 . . . . 0.0 109.304 179.998 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.1 mp -154.75 -45.52 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.315 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -103.94 -13.82 16.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.479 1.112 . . . . 0.0 110.425 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 4.2 mp -72.41 -48.86 45.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.99 -24.85 66.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.564 1.165 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.07 -57.04 4.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 110.336 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 5.5 t-80 -58.77 -17.2 21.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 92.1 m -85.05 -20.88 29.74 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.418 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.456 ' O ' ' N ' ' A' ' 193' ' ' THR . 25.1 t -71.1 -10.84 14.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.941 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 55.3 m -68.96 -65.23 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.4 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 10.3 t -87.61 48.66 1.68 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.402 -179.988 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.51 ' O ' ' CG2' ' A' ' 193' ' ' THR . 0.8 OUTLIER -172.47 -38.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.46 -179.999 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.51 ' CG2' ' O ' ' A' ' 192' ' ' THR . 7.0 t 47.42 48.55 16.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.426 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -54.83 91.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.954 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . 0.425 ' N ' ' O ' ' A' ' 193' ' ' THR . . . . . . . . 0 CA--C 1.531 1.045 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 179.982 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 54.8 t . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 35.6 t30 -175.11 90.84 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.0 mp -154.79 -45.52 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.421 1.076 . . . . 0.0 109.26 -179.963 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -103.8 -13.95 16.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.387 -179.958 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 5.3 mt -69.29 -47.94 70.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.311 -179.97 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -66.85 -24.89 66.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.263 179.996 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -57.74 3.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.302 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 51.1 t60 -56.61 -19.16 14.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 109.658 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.9 m -85.19 -21.1 29.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.429 179.983 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 55.7 t -68.31 -10.41 12.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.967 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 3.2 m -73.73 -59.23 2.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.115 . . . . 0.0 110.429 179.961 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 9.4 t -91.61 48.19 1.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.108 . . . . 0.0 110.441 179.979 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.509 ' O ' ' CG2' ' A' ' 193' ' ' THR . 0.8 OUTLIER -174.25 -37.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.575 1.172 . . . . 0.0 110.387 -179.989 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.509 ' CG2' ' O ' ' A' ' 192' ' ' THR . 4.6 t 46.81 54.56 8.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.577 1.173 . . . . 0.0 110.432 179.952 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 8.4 tttp -61.69 141.9 57.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 O-C-N 124.476 1.11 . . . . 0.0 110.99 -179.949 . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.37 -0.604 . . . . 0.0 109.37 . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 24.0 p30 -143.07 19.45 1.94 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.7 mp -83.25 -54.07 10.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.982 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.5 m -59.0 -41.56 87.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 110.355 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 3.5 mp -62.68 -46.32 96.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.435 1.084 . . . . 0.0 109.289 179.994 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 2.7 tptm -66.49 -25.02 66.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.565 1.166 . . . . 0.0 109.326 179.997 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.03 -57.15 4.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.414 1.071 . . . . 0.0 110.308 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 15.4 t60 -59.07 -17.66 27.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 109.576 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.3 m -85.08 -20.73 29.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.44 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.419 ' O ' ' N ' ' A' ' 193' ' ' THR . 35.9 t -70.84 -10.96 14.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.263 -179.975 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.0 m -70.04 -63.54 1.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.142 . . . . 0.0 110.454 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 7.5 t -86.92 46.77 1.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.43 1.081 . . . . 0.0 110.466 179.924 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -170.31 -39.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.415 -179.958 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.419 ' N ' ' O ' ' A' ' 189' ' ' VAL . 0.2 OUTLIER 52.09 52.22 14.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.381 180.0 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -61.25 95.22 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.478 1.111 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.942 0 O-C-N 124.522 1.139 . . . . 0.0 111.008 179.993 . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.244 -0.65 . . . . 0.0 109.244 . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -128.61 11.23 6.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 0.0 109.275 -179.951 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.5 mp -84.98 -53.22 11.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.318 -179.99 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.2 m -80.28 -33.09 38.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.526 1.141 . . . . 0.0 110.375 -179.975 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 44.1 mm -61.22 -46.19 97.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.14 . . . . 0.0 109.254 -179.966 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.92 -24.98 66.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.159 . . . . 0.0 109.282 -179.979 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.06 -57.24 4.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 4.1 t60 -58.23 -17.42 19.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.561 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 94.7 m -85.03 -20.67 30.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 110.435 179.999 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.413 ' O ' ' N ' ' A' ' 193' ' ' THR . 30.3 t -71.51 -10.92 14.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 17.8 m -70.03 -63.35 1.1 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.507 1.129 . . . . 0.0 110.42 179.995 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 9.3 t -86.98 46.76 1.41 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.158 . . . . 0.0 110.381 -179.961 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -170.27 -39.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.413 ' N ' ' O ' ' A' ' 189' ' ' VAL . 0.2 OUTLIER 52.24 52.02 15.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.384 179.973 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 8.0 tttt -61.13 106.36 0.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.249 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.511 1.132 . . . . 0.0 110.999 179.977 . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 5.5 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 13.6 t-20 -174.85 35.82 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.493 1.121 . . . . 0.0 109.253 179.986 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 3.0 mp -85.02 -51.61 13.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.289 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 11.4 m -66.85 -45.96 76.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.588 1.18 . . . . 0.0 110.41 -179.992 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.4 mp -52.24 -50.53 36.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.534 1.146 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.24 -27.08 68.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.993 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -56.69 4.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.569 1.168 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 187' ' ' HIS . 7.1 t60 -55.06 -19.27 6.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.394 1.059 . . . . 0.0 109.575 -179.961 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 95.0 m -85.19 -21.69 29.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 110.433 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.47 ' CG2' ' HG2' ' A' ' 194' ' ' LYS . 55.4 t -67.14 -10.39 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.0 m -82.1 -47.34 12.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 0.0 110.355 -179.96 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 5.7 t -97.35 44.81 1.04 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.616 1.198 . . . . 0.0 110.395 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -173.82 -37.9 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.484 1.115 . . . . 0.0 110.356 179.995 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 1.2 p 60.69 46.18 9.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.413 179.983 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . 0.47 ' HG2' ' CG2' ' A' ' 189' ' ' VAL . 1.6 pttt -58.61 145.14 40.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 109.269 -179.929 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 O-C-N 124.458 1.099 . . . . 0.0 111.044 179.987 . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 30.5 m . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 13.3 p-10 -156.84 28.45 0.32 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.986 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . 0.511 ' CG2' ' N ' ' A' ' 183' ' ' THR . 1.3 mm -71.64 -85.68 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.326 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 183' ' ' THR . . . . . 0.511 ' N ' ' CG2' ' A' ' 182' ' ' ILE . 0.9 OUTLIER -53.85 -20.76 6.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.397 -179.978 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.8 mp -65.29 -65.27 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.457 1.098 . . . . 0.0 109.276 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.25 -29.7 4.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 109.325 179.983 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.99 -52.52 10.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 -179.985 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 11.5 t-160 -56.58 -18.39 11.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.649 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 53.9 m -82.62 -20.68 35.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.434 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.406 ' O ' ' N ' ' A' ' 193' ' ' THR . 21.1 t -75.0 -31.88 25.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.933 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 7.4 m -61.55 -54.46 42.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.514 1.134 . . . . 0.0 110.45 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 6.9 t -69.06 -41.32 77.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.122 . . . . 0.0 110.458 179.899 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 192' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 193' ' ' THR . 87.7 m -81.48 4.98 19.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 179.967 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.407 ' C ' ' O ' ' A' ' 192' ' ' THR . 0.7 OUTLIER 37.65 49.27 1.03 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.369 179.955 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.06 71.38 10.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 179.988 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.517 1.135 . . . . 0.0 111.102 -179.918 . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 39.1 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 20.4 t30 -138.47 15.86 2.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.318 -179.96 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.3 mp -84.7 -48.74 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.0 m -58.1 -40.67 81.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.555 1.159 . . . . 0.0 110.386 -179.976 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.8 mp -61.88 -46.96 95.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.96 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 13.7 tttt -66.05 -24.98 66.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.965 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.83 -55.92 5.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 110.289 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 14.8 t-80 -62.93 -16.37 58.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 0.0 109.6 -179.994 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 99.9 m -85.13 -20.75 29.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.122 . . . . 0.0 110.383 -179.966 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.443 HG23 ' CG ' ' A' ' 194' ' ' LYS . 8.4 t -70.76 -11.76 15.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.363 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 7.6 m -69.68 -62.48 1.36 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.398 -179.985 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 12.6 t -87.74 47.27 1.48 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.407 179.988 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -170.77 -39.23 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.441 -179.998 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.424 ' N ' ' O ' ' A' ' 189' ' ' VAL . 0.2 OUTLIER 57.75 49.18 12.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.388 179.952 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . 0.443 ' CG ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -41.19 -35.91 0.67 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.972 . . . . . . . . 3 3 . 1 . 028 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.567 1.167 . . . . 0.0 111.05 179.981 . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 34.8 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 16.1 t30 -132.18 14.98 4.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.3 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.9 mp -85.0 -46.32 17.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.415 1.072 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.4 m -62.47 -44.32 96.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 110.468 179.95 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 3.9 mp -59.46 -46.82 92.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.311 179.979 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 7.8 ttpt -65.58 -25.39 67.39 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 109.35 179.933 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -75.1 -56.9 4.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 110.224 -179.924 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 8.9 m-70 -57.74 -17.67 16.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.108 . . . . 0.0 109.612 -179.995 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 90.4 m -82.8 -20.58 35.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 110.409 -179.997 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 13.6 t -75.03 -11.98 14.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.46 1.1 . . . . 0.0 109.27 -179.985 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 35.0 m -65.92 -65.45 0.67 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 10.4 t -85.22 45.91 1.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.361 -179.95 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -163.87 -41.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.426 1.079 . . . . 0.0 110.392 179.928 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER 59.67 49.01 8.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 110.371 179.942 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.26 -34.18 77.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.942 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.508 1.13 . . . . 0.0 110.978 -179.98 . . . . . . . . 0 0 . 1 . 030 nuclear orig full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 33.3 t . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 030 nuclear orig full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 -137.24 16.86 2.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.952 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.1 mp -83.2 -49.97 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.33 -179.995 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.1 m -59.64 -38.2 80.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.416 179.991 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 1.3 mp -59.65 -51.16 75.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 -179.951 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.22 -26.45 67.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.234 -179.928 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -74.98 -55.68 5.51 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.485 1.116 . . . . 0.0 110.247 -179.975 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -60.27 -15.44 25.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.57 1.169 . . . . 0.0 109.642 179.959 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 90.3 m -84.32 -20.49 31.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.364 -179.945 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 189' ' ' VAL . . . . . 0.439 ' O ' ' N ' ' A' ' 193' ' ' THR . 3.8 t -74.95 -12.65 15.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 179.975 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.9 m -65.27 -65.98 0.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.434 179.926 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 9.6 t -84.76 46.45 1.26 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.438 1.086 . . . . 0.0 110.473 179.985 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -164.25 -41.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.552 1.158 . . . . 0.0 110.43 -179.968 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 193' ' ' THR . . . . . 0.439 ' N ' ' O ' ' A' ' 189' ' ' VAL . 0.2 OUTLIER 59.65 49.41 8.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.475 -179.951 . . . . . . . . 3 3 . 1 . 030 nuclear orig full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 23.7 tttp -59.97 136.04 57.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -180.0 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.49 1.119 . . . . 0.0 111.025 -179.969 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 54.5 t . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 57.5 t30 -131.51 15.39 4.96 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.412 1.07 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -84.96 -54.73 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.8 m -59.7 -40.08 86.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.385 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 184' ' ' ILE . . . . . 0.435 HD12 ' H ' ' A' ' 184' ' ' ILE . 3.5 mp -60.85 -54.47 34.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -57.78 -27.35 63.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.74 -54.43 7.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.329 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 80.5 t60 -61.05 -14.99 27.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.608 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 188' ' ' THR . . . . . 0.482 ' O ' ' CB ' ' A' ' 192' ' ' THR . 96.5 m -84.75 -20.5 30.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.365 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 3.5 t -74.9 -16.06 16.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 8.9 m -78.05 -33.97 50.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.43 1.082 . . . . 0.0 110.436 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 1.5 t -103.83 -9.97 18.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.1 . . . . 0.0 110.405 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.482 ' CB ' ' O ' ' A' ' 188' ' ' THR . 26.9 m -108.96 -21.27 12.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.159 . . . . 0.0 110.448 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.461 HG22 ' C ' ' A' ' 192' ' ' THR . 3.3 t 43.27 49.57 5.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.422 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 21.1 tttm -77.83 81.05 4.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.252 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.458 1.098 . . . . 0.0 111.005 -179.979 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 3.1 t . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.492 ' HA ' HD12 ' A' ' 184' ' ' ILE . 0.4 OUTLIER -134.18 16.17 3.8 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.272 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.9 mp -84.93 -46.87 17.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.328 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.3 m -61.38 -39.68 91.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 110.423 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 184' ' ' ILE . . . . . 0.492 HD12 ' HA ' ' A' ' 181' ' ' ASN . 2.9 mt -63.73 -50.73 76.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.383 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.484 ' O ' HG23 ' A' ' 189' ' ' VAL . 3.4 mttt -61.98 -26.04 67.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 0.0 109.31 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.08 -55.4 5.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 1.171 . . . . 0.0 110.293 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -57.83 -18.28 21.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.545 1.153 . . . . 0.0 109.639 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 82.4 m -82.93 -20.55 35.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.15 . . . . 0.0 110.383 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.484 HG23 ' O ' ' A' ' 185' ' ' LYS . 25.1 t -74.93 -31.66 25.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 17.1 m -61.48 -49.51 76.47 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 110.421 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 27.9 m -76.47 -41.3 47.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.402 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 57.3 m -79.02 0.63 26.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 110.437 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.426 ' N ' ' O ' ' A' ' 189' ' ' VAL . 67.4 p 38.8 49.48 1.52 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.429 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.451 ' HB3' HG22 ' A' ' 189' ' ' VAL . 0.6 OUTLIER -84.19 64.75 8.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.266 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 0.0 110.995 -179.984 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 78.3 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 2.6 p30 -155.35 28.5 0.4 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.095 . . . . 0.0 109.235 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.0 mp -81.71 -52.45 13.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 27.0 m -68.35 -49.33 61.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 110.407 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.8 mp -47.9 -59.43 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.127 . . . . 0.0 109.383 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 2.5 tttt -52.52 -29.02 23.1 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.524 1.14 . . . . 0.0 109.349 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -74.68 -53.38 9.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.575 1.172 . . . . 0.0 110.294 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 8.7 m170 -59.65 -16.08 23.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.634 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 82.4 m -83.47 -20.55 33.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 110.377 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.731 HG22 ' HB3' ' A' ' 194' ' ' LYS . 3.5 t -74.92 -32.58 27.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 10.7 m -61.8 -52.49 63.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 110.395 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 2.4 t -72.82 -35.73 67.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 110.408 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 35.4 m -85.18 3.32 39.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.452 1.095 . . . . 0.0 110.402 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.432 ' N ' ' O ' ' A' ' 189' ' ' VAL . 4.9 t 39.17 49.68 1.75 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.425 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.731 ' HB3' HG22 ' A' ' 189' ' ' VAL . 0.7 OUTLIER -84.04 135.61 34.36 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 O-C-N 124.605 1.191 . . . . 0.0 110.919 179.98 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 74.8 t . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.477 ' O ' ' ND2' ' A' ' 181' ' ' ASN . 0.1 OUTLIER -132.63 15.74 4.4 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.943 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -84.78 -52.86 11.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.333 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.0 m -59.82 -37.45 79.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 110.405 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 1.7 mp -62.4 -61.12 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.462 1.101 . . . . 0.0 109.279 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 27.2 tttm -51.41 -29.08 14.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -74.99 -53.12 9.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 110.315 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 6.1 t-80 -58.85 -16.69 18.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.538 1.149 . . . . 0.0 109.584 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 63.8 m -83.45 -20.56 33.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 110.389 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.612 HG22 ' CB ' ' A' ' 194' ' ' LYS . 6.3 t -74.99 -21.83 16.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 65.5 m -66.77 -47.85 70.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.13 . . . . 0.0 110.395 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 41.0 m -80.0 -45.82 17.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.415 ' C ' HG22 ' A' ' 193' ' ' THR . 89.9 m -74.55 -4.69 38.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.434 1.084 . . . . 0.0 110.37 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.415 HG22 ' C ' ' A' ' 192' ' ' THR . 2.9 t 40.99 50.67 3.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.423 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.612 ' CB ' HG22 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -58.59 -63.53 1.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 109.239 -179.923 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 195' ' ' GLY . . . . . 0.486 ' H ' HG13 ' A' ' 189' ' ' VAL . . . . . . . . 0 CA--C 1.531 1.045 0 O-C-N 124.532 1.145 . . . . 0.0 110.987 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.4 ' HA ' ' CD1' ' A' ' 184' ' ' ILE . 5.0 p-10 -137.55 15.62 2.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.315 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.1 mp -84.88 -44.16 17.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 3.2 m -61.9 -44.5 96.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.382 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 184' ' ' ILE . . . . . 0.4 ' CD1' ' HA ' ' A' ' 181' ' ' ASN . 2.8 mp -56.05 -59.62 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 1.9 tttt -52.18 -29.11 20.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.581 1.176 . . . . 0.0 109.303 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -53.4 8.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.161 . . . . 0.0 110.293 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 1.6 t-80 -55.44 -19.26 8.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.581 1.176 . . . . 0.0 109.575 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 52.9 m -82.39 -20.56 36.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.381 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.71 HG13 ' HB3' ' A' ' 194' ' ' LYS . 37.3 t -75.05 -29.05 21.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 36.7 m -66.41 -60.2 2.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.359 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 7.6 m -55.21 -52.69 62.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 110.495 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.449 ' O ' HG22 ' A' ' 192' ' ' THR . 1.4 m -79.53 2.33 22.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.098 . . . . 0.0 110.468 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.418 ' CA ' ' O ' ' A' ' 189' ' ' VAL . 5.4 t 40.03 50.49 2.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 0.0 110.375 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.71 ' HB3' HG13 ' A' ' 189' ' ' VAL . 30.3 tttt -66.97 109.0 2.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 O-C-N 124.545 1.153 . . . . 0.0 111.028 -179.998 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 180' ' ' VAL . . . . . 0.477 ' O ' HG12 ' A' ' 180' ' ' VAL . 19.2 t . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 3.4 p30 -155.52 28.91 0.39 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -81.19 -63.63 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.06 -40.49 90.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 3.8 mt -56.95 -70.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 109.312 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.64 -30.99 0.68 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.312 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.79 -51.71 13.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.267 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 26.8 t-80 -60.2 -15.65 26.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.578 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 52.8 m -83.95 -20.55 32.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.447 1.092 . . . . 0.0 110.353 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.675 HG22 ' HB3' ' A' ' 194' ' ' LYS . 3.2 t -75.03 -28.94 21.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 90.0 m -64.67 -40.59 95.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 110.368 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 14.8 t -88.2 -37.92 15.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 110.397 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 59.1 m -82.3 -3.25 54.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 110.416 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.442 ' N ' ' O ' ' A' ' 189' ' ' VAL . 37.8 p 39.77 50.42 2.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 110.43 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.675 ' HB3' HG22 ' A' ' 189' ' ' VAL . 0.1 OUTLIER -67.11 -57.09 7.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 195' ' ' GLY . . . . . 0.591 ' H ' HG13 ' A' ' 189' ' ' VAL . . . . . . . . 0 CA--C 1.53 1.019 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 180' ' ' VAL . . . . . 0.557 ' O ' HG12 ' A' ' 180' ' ' VAL . 45.2 t . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.684 ' OD1' HD12 ' A' ' 182' ' ' ILE . 25.5 p-10 -118.16 -5.27 10.93 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.148 . . . . 0.0 109.27 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 182' ' ' ILE . . . . . 0.684 HD12 ' OD1' ' A' ' 181' ' ' ASN . 1.6 mp -84.56 -50.5 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 109.262 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.94 -28.23 68.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 110.437 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 184' ' ' ILE . . . . . 0.415 ' CG1' ' O ' ' A' ' 180' ' ' VAL . 33.0 mm -63.5 -63.48 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.301 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 9.2 tttt -49.34 -29.69 6.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.319 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.77 -52.81 10.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -58.91 -16.73 19.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.571 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 65.8 m -83.43 -20.59 33.83 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.483 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.501 HG22 ' HB3' ' A' ' 194' ' ' LYS . 6.0 t -74.99 -26.72 19.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.123 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 45.0 m -68.76 -49.87 55.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 110.387 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 50.0 m -67.36 -49.55 63.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.468 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 3.2 m -77.85 -1.4 31.45 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.533 1.145 . . . . 0.0 110.375 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 25.0 p 44.47 49.69 8.23 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 110.377 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.501 ' HB3' HG22 ' A' ' 189' ' ' VAL . 2.3 tptt -72.5 119.27 16.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 O-C-N 124.496 1.123 . . . . 0.0 110.93 -179.962 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 180' ' ' VAL . . . . . 0.425 ' O ' ' CG1' ' A' ' 184' ' ' ILE . 10.8 t . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 51.1 t30 -116.9 -6.85 11.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.311 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.8 mp -84.86 -47.9 16.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 109.355 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.1 m -68.12 -29.71 68.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.383 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 184' ' ' ILE . . . . . 0.425 ' CG1' ' O ' ' A' ' 180' ' ' VAL . 23.4 mm -63.45 -66.65 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 3.7 tttt -46.29 -30.51 2.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.96 -52.36 11.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 110.318 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -54.7 -19.76 6.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.624 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 188' ' ' THR . . . . . 0.432 ' O ' ' CB ' ' A' ' 192' ' ' THR . 45.4 m -82.34 -20.7 36.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 110.385 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.413 ' O ' ' N ' ' A' ' 193' ' ' THR . 42.1 t -74.95 -25.89 18.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 109.324 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 21.4 m -64.82 -46.9 80.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.384 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 9.2 t -84.36 -36.65 22.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 110.373 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.432 ' CB ' ' O ' ' A' ' 188' ' ' THR . 24.6 m -80.74 -5.77 57.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.372 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.413 ' N ' ' O ' ' A' ' 189' ' ' VAL . 70.5 p 39.29 51.86 2.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 110.52 -179.907 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.66 -20.35 43.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.528 0.891 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 179.972 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 14.7 p . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 29.3 p-10 -155.59 31.69 0.37 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.1 mp -84.64 -53.29 11.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.486 1.116 . . . . 0.0 109.293 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.8 m -78.27 -38.73 42.03 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.496 1.123 . . . . 0.0 110.389 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.5 mp -58.03 -47.56 86.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.239 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.974 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.4 OUTLIER -65.13 -25.31 67.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.94 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.69 -56.04 5.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.158 . . . . 0.0 110.297 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -65.03 -18.35 65.22 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.541 1.151 . . . . 0.0 109.583 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 55.2 m -85.12 -20.85 29.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.974 HG23 ' O ' ' A' ' 185' ' ' LYS . 23.0 t -67.67 -11.47 14.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 0.0 109.247 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 3.0 m -70.4 -63.61 1.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 110.43 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 4.5 t -86.25 45.88 1.28 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.461 1.101 . . . . 0.0 110.434 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.41 ' O ' ' OG1' ' A' ' 193' ' ' THR . 0.9 OUTLIER -169.01 -40.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.358 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.422 ' N ' ' O ' ' A' ' 189' ' ' VAL . 5.3 p 54.28 50.73 15.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 110.437 -179.904 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 13.0 tptm -62.05 153.2 30.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.367 179.91 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.048 0 O-C-N 124.514 1.134 . . . . 0.0 111.018 -179.965 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 10.7 t . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.607 ' HA ' HD12 ' A' ' 184' ' ' ILE . 7.3 p30 -137.79 18.09 2.86 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 109.362 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.4 mp -80.64 -57.5 4.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 3.5 m -55.18 -42.54 73.35 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 110.449 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 184' ' ' ILE . . . . . 0.607 HD12 ' HA ' ' A' ' 181' ' ' ASN . 3.7 mt -58.38 -69.72 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 6.9 ttpm? -42.94 -31.63 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.323 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.01 -51.85 12.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.319 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -54.22 -20.11 6.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 109.584 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 188' ' ' THR . . . . . 0.491 ' O ' ' CB ' ' A' ' 192' ' ' THR . 27.7 m -83.21 -20.98 33.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 110.357 -179.935 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.49 HG22 ' HG2' ' A' ' 194' ' ' LYS . 49.3 t -72.13 -11.93 15.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 39.9 m -76.43 -44.12 37.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.373 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 3.0 t -98.2 -12.43 21.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 110.402 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.491 ' CB ' ' O ' ' A' ' 188' ' ' THR . 16.0 m -104.38 -10.65 17.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 110.402 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.735 HG23 ' O ' ' A' ' 193' ' ' THR . 4.4 t 35.47 46.68 0.29 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.121 . . . . 0.0 110.439 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.49 ' HG2' HG22 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -45.15 137.51 4.38 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.441 1.088 . . . . 0.0 109.331 -179.943 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.958 0 O-C-N 124.561 1.163 . . . . 0.0 110.914 -179.978 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 180' ' ' VAL . . . . . 0.558 ' O ' HG23 ' A' ' 180' ' ' VAL . 35.9 m . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.582 ' H ' HD12 ' A' ' 182' ' ' ILE . 57.0 t30 -170.79 33.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.287 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 182' ' ' ILE . . . . . 0.582 HD12 ' H ' ' A' ' 181' ' ' ASN . 3.9 mp -84.88 -48.96 16.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 109.269 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 23.7 m -75.28 -49.39 19.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.398 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.9 mp -52.76 -50.98 39.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.549 1.156 . . . . 0.0 109.232 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.592 ' O ' HG23 ' A' ' 189' ' ' VAL . 25.6 ttpt -60.46 -27.44 67.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 186' ' ' GLN . . . . . 0.404 ' O ' ' N ' ' A' ' 189' ' ' VAL . 0.0 OUTLIER -75.19 -56.18 4.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.47 1.106 . . . . 0.0 110.294 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 10.5 m80 -53.51 -20.45 4.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.595 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.7 m -83.25 -21.52 33.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 110.414 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.609 HG22 ' HG2' ' A' ' 194' ' ' LYS . 54.7 t -69.53 -10.48 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 15.2 m -97.14 -13.49 22.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.449 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 3.7 m -113.96 -29.17 7.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.336 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.401 ' C ' HG22 ' A' ' 193' ' ' THR . 1.1 m -102.58 -6.82 22.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 110.448 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.42 ' C ' ' N ' ' A' ' 195' ' ' GLY . 2.7 t 39.35 56.88 2.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.42 1.075 . . . . 0.0 110.388 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.609 ' HG2' HG22 ' A' ' 189' ' ' VAL . 0.2 OUTLIER -45.14 -26.51 0.48 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 195' ' ' GLY . . . . . 0.429 ' N ' ' HG3' ' A' ' 194' ' ' LYS . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 180' ' ' VAL . . . . . 0.556 ' O ' HG12 ' A' ' 180' ' ' VAL . 41.1 t . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 4.4 p30 -154.58 30.05 0.43 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.591 1.182 . . . . 0.0 109.263 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -84.96 -53.3 11.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.352 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 16.5 m -65.9 -43.91 86.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.421 1.076 . . . . 0.0 110.373 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 1.9 mp -50.52 -57.88 2.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 0.0 109.317 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.514 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.3 OUTLIER -53.81 -28.77 37.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.563 1.164 . . . . 0.0 109.31 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -75.0 -53.79 8.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 14.4 t-80 -56.59 -18.33 11.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.612 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 53.8 m -84.03 -20.62 32.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 110.347 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.731 HG13 ' HB3' ' A' ' 194' ' ' LYS . 49.1 t -75.09 -26.95 19.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.284 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 25.5 m -76.08 -29.94 58.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.418 1.074 . . . . 0.0 110.406 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 55.5 m -92.05 -20.29 21.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 110.365 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.484 ' O ' HG22 ' A' ' 192' ' ' THR . 27.0 m -107.5 9.45 29.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 110.431 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.406 ' C ' ' O ' ' A' ' 192' ' ' THR . 0.7 OUTLIER 37.69 49.23 1.04 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.419 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.731 ' HB3' HG13 ' A' ' 189' ' ' VAL . 3.2 tttt -81.31 105.05 12.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.249 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.971 0 O-C-N 124.446 1.092 . . . . 0.0 111.038 179.965 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 72.7 t . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 6.7 p-10 -132.12 15.03 4.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.157 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.5 mp -83.26 -56.07 6.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.4 m -56.99 -40.04 75.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.398 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 184' ' ' ILE . . . . . 0.451 HD12 ' H ' ' A' ' 184' ' ' ILE . 4.3 mp -62.46 -46.86 95.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.552 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -66.02 -25.03 66.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.03 -56.66 4.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 110.282 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 4.9 m170 -59.48 -16.39 23.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.627 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.2 m -85.11 -20.57 30.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.315 -179.912 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.552 HG23 ' O ' ' A' ' 185' ' ' LYS . 15.6 t -72.53 -11.71 15.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.311 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 3.5 m -71.63 -58.99 2.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 110.35 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 6.0 t -88.49 45.49 1.29 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.095 . . . . 0.0 110.408 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.435 ' C ' HG23 ' A' ' 193' ' ' THR . 0.9 OUTLIER -170.13 -40.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 110.413 179.943 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.449 ' O ' ' N ' ' A' ' 195' ' ' GLY . 1.6 p 55.76 49.67 15.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 110.457 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.82 82.36 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 195' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 193' ' ' THR . . . . . . . . 0 CA--C 1.53 0.981 0 O-C-N 124.479 1.112 . . . . 0.0 111.003 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.356 -0.609 . . . . 0.0 109.356 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.43 ' HA ' HD12 ' A' ' 184' ' ' ILE . 7.8 p-10 -135.53 15.81 3.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.347 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.4 mp -83.5 -54.05 9.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.3 m -56.5 -37.03 69.83 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.409 1.068 . . . . 0.0 110.392 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 184' ' ' ILE . . . . . 0.43 HD12 ' HA ' ' A' ' 181' ' ' ASN . 2.9 mp -64.18 -63.3 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.477 1.111 . . . . 0.0 109.249 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.7 -29.47 7.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -52.78 10.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.169 . . . . 0.0 110.345 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -55.73 -19.06 9.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 1.153 . . . . 0.0 109.639 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 188' ' ' THR . . . . . 0.478 ' O ' ' CB ' ' A' ' 192' ' ' THR . 55.3 m -82.71 -20.62 35.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 110.431 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 37.4 t -74.91 -24.85 18.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.558 1.162 . . . . 0.0 109.337 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 25.7 m -66.32 -45.8 79.06 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.52 1.138 . . . . 0.0 110.37 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 8.9 t -86.6 -34.59 19.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.394 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.478 ' CB ' ' O ' ' A' ' 188' ' ' THR . 21.9 m -82.85 -6.03 59.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 110.321 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.4 ' C ' ' O ' ' A' ' 192' ' ' THR . 0.7 OUTLIER 37.65 49.74 1.09 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.087 . . . . 0.0 110.396 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -64.06 -34.8 78.84 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 O-C-N 124.514 1.134 . . . . 0.0 111.053 -179.959 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 3.2 m . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 5.7 t-20 -173.92 38.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.5 mp -85.01 -56.76 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.267 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.7 m -65.19 -43.88 90.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.102 . . . . 0.0 110.4 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 184' ' ' ILE . . . . . 0.411 ' O ' ' N ' ' A' ' 187' ' ' HIS . 2.7 mp -49.79 -71.83 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.48 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.9 OUTLIER -40.71 -31.97 0.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.309 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.79 -51.14 14.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.438 1.086 . . . . 0.0 110.307 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 187' ' ' HIS . . . . . 0.411 ' N ' ' O ' ' A' ' 184' ' ' ILE . 1.3 m170 -53.26 -22.1 6.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.113 . . . . 0.0 109.628 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 17.7 m -81.28 -22.56 38.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.387 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.48 HG23 ' O ' ' A' ' 185' ' ' LYS . 94.5 t -75.22 -9.85 13.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.112 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 190' ' ' THR . . . . . 0.412 ' N ' ' HB3' ' A' ' 194' ' ' LYS . 89.4 m -46.04 -54.17 8.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 110.43 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 9.1 m -53.9 -19.06 3.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.418 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.917 HG22 HG22 ' A' ' 193' ' ' THR . 1.0 OUTLIER -102.15 -71.58 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.437 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.917 HG22 HG22 ' A' ' 192' ' ' THR . 0.6 OUTLIER 176.12 58.75 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 0.0 110.403 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.412 ' HB3' ' N ' ' A' ' 190' ' ' THR . 0.0 OUTLIER -69.03 -33.84 74.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.569 1.168 . . . . 0.0 111.003 179.978 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 6.5 t-20 -172.82 35.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -179.913 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.2 mp -84.93 -50.68 14.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 4.4 m -69.5 -41.25 76.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 110.347 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 1.5 mp -56.1 -47.01 81.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.362 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.595 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -65.44 -25.36 67.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.955 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.06 -56.74 4.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.277 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 80.2 t60 -58.59 -16.88 17.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 109.617 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.3 m -85.12 -20.37 30.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.556 1.16 . . . . 0.0 110.442 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.595 HG23 ' O ' ' A' ' 185' ' ' LYS . 24.2 t -72.36 -11.53 15.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.483 1.114 . . . . 0.0 109.234 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.3 m -71.44 -59.87 2.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.42 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 3.2 t -87.93 45.43 1.28 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 110.365 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.439 ' C ' HG23 ' A' ' 193' ' ' THR . 0.9 OUTLIER -169.67 -40.38 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 110.352 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.439 HG23 ' C ' ' A' ' 192' ' ' THR . 1.6 p 55.85 49.17 16.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.435 -179.896 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 10.0 tmtt? -59.64 100.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.958 0 O-C-N 124.518 1.136 . . . . 0.0 111.014 179.984 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 51.6 t-20 -173.42 36.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.254 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.7 mp -84.77 -52.46 12.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 18.4 m -70.23 -44.65 68.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.587 1.179 . . . . 0.0 110.421 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.6 mp -56.57 -52.73 49.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.278 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt -59.21 -27.2 65.51 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -55.21 5.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.326 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 75.6 t60 -59.42 -16.15 21.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 109.629 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 95.1 m -84.22 -20.62 32.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.584 1.177 . . . . 0.0 110.456 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 193' ' ' THR . 6.4 t -73.77 -11.77 14.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.437 1.085 . . . . 0.0 109.28 -179.94 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.8 m -70.24 -60.45 2.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.418 1.074 . . . . 0.0 110.376 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 4.9 t -88.69 46.96 1.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 110.419 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.482 ' C ' HG23 ' A' ' 193' ' ' THR . 0.9 OUTLIER -171.16 -39.27 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.522 1.139 . . . . 0.0 110.351 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.482 HG23 ' C ' ' A' ' 192' ' ' THR . 1.9 p 58.79 51.06 7.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 110.411 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.63 -33.53 0.29 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.282 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 O-C-N 124.445 1.091 . . . . 0.0 111.039 -179.988 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 12.3 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.407 ' O ' ' CB ' ' A' ' 185' ' ' LYS . 29.4 p-10 -149.62 21.88 0.91 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.0 mp -80.81 -53.96 11.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.55 1.157 . . . . 0.0 109.297 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -79.66 -40.55 28.85 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 110.403 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.0 mp -58.51 -43.75 87.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.412 1.07 . . . . 0.0 109.279 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.77 ' O ' HG23 ' A' ' 189' ' ' VAL . 6.1 tmtt? -68.91 -24.89 64.35 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.571 1.17 . . . . 0.0 109.332 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -58.46 3.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.155 . . . . 0.0 110.295 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -56.28 -18.7 11.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.616 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 92.1 m -85.0 -20.88 29.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.496 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.77 HG23 ' O ' ' A' ' 185' ' ' LYS . 49.2 t -69.66 -10.35 13.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.103 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 6.1 m -68.72 -67.4 0.47 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 110.404 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 191' ' ' THR . . . . . 0.573 ' O ' HG22 ' A' ' 191' ' ' THR . 21.0 m -86.19 48.31 1.6 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.364 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.598 ' O ' HG22 ' A' ' 193' ' ' THR . 0.9 OUTLIER -171.28 -38.66 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.145 . . . . 0.0 110.37 179.966 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.598 HG22 ' O ' ' A' ' 192' ' ' THR . 6.9 t 47.33 48.67 16.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.437 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.41 ' H ' HG22 ' A' ' 192' ' ' THR . 3.5 tptp -54.96 138.21 44.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.956 0 O-C-N 124.493 1.121 . . . . 0.0 111.002 -179.949 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 53.5 t . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 41.4 p-10 -136.07 17.44 3.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.4 mp -84.15 -58.93 3.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.421 1.076 . . . . 0.0 109.315 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.2 m -58.36 -38.26 76.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.427 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.0 mp -60.26 -45.43 96.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.682 ' O ' HG23 ' A' ' 189' ' ' VAL . 10.9 tptt -67.44 -24.87 65.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -75.12 -57.52 3.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.585 1.178 . . . . 0.0 110.281 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -57.73 -17.56 16.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.585 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 93.7 m -85.06 -20.57 30.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 110.338 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.682 HG23 ' O ' ' A' ' 185' ' ' LYS . 37.4 t -71.42 -11.13 14.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 15.1 m -69.85 -63.41 1.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.375 -179.94 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 4.2 t -86.81 46.8 1.41 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 1.164 . . . . 0.0 110.368 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.498 ' C ' HG23 ' A' ' 193' ' ' THR . 0.9 OUTLIER -169.93 -39.66 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 110.405 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.498 HG23 ' C ' ' A' ' 192' ' ' THR . 1.5 p 57.84 48.88 12.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.115 . . . . 0.0 110.395 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 3.6 pttp -40.35 144.94 0.19 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.942 0 O-C-N 124.41 1.069 . . . . 0.0 111.094 179.995 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.359 -0.608 . . . . 0.0 109.359 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.446 ' HA ' HD12 ' A' ' 184' ' ' ILE . 3.0 t-20 -136.69 16.97 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.581 1.175 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.8 mp -82.26 -48.53 18.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 3.5 m -59.16 -47.47 85.18 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.48 1.113 . . . . 0.0 110.36 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 184' ' ' ILE . . . . . 0.446 HD12 ' HA ' ' A' ' 181' ' ' ASN . 3.8 mt -55.75 -42.76 71.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.182 . . . . 0.0 109.236 -179.902 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.856 ' O ' HG23 ' A' ' 189' ' ' VAL . 4.9 mtpp -69.66 -24.78 63.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.505 1.128 . . . . 0.0 109.216 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.15 -58.57 3.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 35.0 m170 -55.84 -19.22 10.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.412 1.07 . . . . 0.0 109.575 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 96.3 m -85.0 -20.7 30.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 110.414 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.856 HG23 ' O ' ' A' ' 185' ' ' LYS . 67.8 t -71.03 -10.26 13.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.455 1.097 . . . . 0.0 109.234 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 2.9 m -69.45 -65.7 0.68 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.143 . . . . 0.0 110.409 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 191' ' ' THR . . . . . 0.582 ' O ' HG23 ' A' ' 191' ' ' THR . 14.5 t -85.5 46.81 1.34 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.493 1.12 . . . . 0.0 110.42 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.481 ' C ' HG23 ' A' ' 193' ' ' THR . 0.9 OUTLIER -169.21 -39.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 0.0 110.406 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.481 HG23 ' C ' ' A' ' 192' ' ' THR . 1.5 p 57.49 49.15 13.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.41 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 5.6 pttp -40.22 -31.38 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 195' ' ' GLY . . . . . 0.431 ' N ' ' C ' ' A' ' 193' ' ' THR . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.528 1.142 . . . . 0.0 110.999 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -136.32 15.84 3.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.341 179.93 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.3 mp -84.1 -60.51 2.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.1 m -56.97 -33.35 66.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 110.435 179.957 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.4 mt -63.41 -45.76 97.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.77 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -67.16 -25.35 66.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 -179.964 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -75.31 -58.12 3.48 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.563 1.165 . . . . 0.0 110.323 179.963 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -54.95 -19.39 6.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.472 1.107 . . . . 0.0 109.58 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 188' ' ' THR . . . . . 0.665 HG22 ' OG1' ' A' ' 192' ' ' THR . 91.5 m -85.13 -22.37 28.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.398 179.947 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.931 HG22 ' HG2' ' A' ' 194' ' ' LYS . 56.1 t -65.36 -11.93 12.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 3.0 m -78.29 -45.39 22.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.582 1.177 . . . . 0.0 110.412 -179.965 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 8.9 t -101.78 -2.98 28.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.419 179.966 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.665 ' OG1' HG22 ' A' ' 188' ' ' THR . 18.8 m -113.17 -19.69 11.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.14 . . . . 0.0 110.405 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER 37.73 47.19 0.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.417 -179.968 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.931 ' HG2' HG22 ' A' ' 189' ' ' VAL . 0.1 OUTLIER -70.99 -17.56 62.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.33 179.99 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 O-C-N 124.565 1.166 . . . . 0.0 111.02 -179.969 . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.646 ' C ' HD12 ' A' ' 182' ' ' ILE . 33.1 t-20 -175.1 90.8 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.604 1.19 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 182' ' ' ILE . . . . . 0.646 HD12 ' C ' ' A' ' 181' ' ' ASN . 2.1 mp -154.75 -45.52 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -103.94 -13.82 16.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.479 1.112 . . . . 0.0 110.425 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 4.2 mp -72.41 -48.86 45.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.658 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -65.99 -24.85 66.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.564 1.165 . . . . 0.0 109.308 -179.98 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.07 -57.04 4.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 110.336 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 5.5 t-80 -58.77 -17.2 21.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 92.1 m -85.05 -20.88 29.74 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.418 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.658 HG23 ' O ' ' A' ' 185' ' ' LYS . 25.1 t -71.1 -10.84 14.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.941 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 55.3 m -68.96 -65.23 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.4 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 191' ' ' THR . . . . . 0.491 ' O ' HG23 ' A' ' 191' ' ' THR . 10.3 t -87.61 48.66 1.68 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.402 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.595 ' O ' HG22 ' A' ' 193' ' ' THR . 0.8 OUTLIER -172.47 -38.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.46 -179.999 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.595 HG22 ' O ' ' A' ' 192' ' ' THR . 7.0 t 47.42 48.55 16.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.426 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.419 ' H ' HG22 ' A' ' 192' ' ' THR . 0.4 OUTLIER -54.83 91.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.954 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 195' ' ' GLY . . . . . 0.425 ' N ' ' O ' ' A' ' 193' ' ' THR . . . . . . . . 0 CA--C 1.531 1.045 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 179.982 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 180' ' ' VAL . . . . . 0.593 ' O ' HG12 ' A' ' 180' ' ' VAL . 54.8 t . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.635 ' C ' HD12 ' A' ' 182' ' ' ILE . 35.6 t30 -175.11 90.84 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 182' ' ' ILE . . . . . 0.635 HD12 ' C ' ' A' ' 181' ' ' ASN . 2.0 mp -154.79 -45.52 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.421 1.076 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -103.8 -13.95 16.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.387 -179.958 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 5.3 mt -69.29 -47.94 70.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.311 -179.97 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.825 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.7 OUTLIER -66.85 -24.89 66.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.263 179.996 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -57.74 3.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.302 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 51.1 t60 -56.61 -19.16 14.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 109.658 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.9 m -85.19 -21.1 29.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.429 179.983 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 185' ' ' LYS . 55.7 t -68.31 -10.41 12.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 3.2 m -73.73 -59.23 2.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.115 . . . . 0.0 110.429 179.961 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 191' ' ' THR . . . . . 0.4 ' O ' HG23 ' A' ' 191' ' ' THR . 9.4 t -91.61 48.19 1.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.108 . . . . 0.0 110.441 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.534 ' O ' HG22 ' A' ' 193' ' ' THR . 0.8 OUTLIER -174.25 -37.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.575 1.172 . . . . 0.0 110.387 -179.989 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.534 HG22 ' O ' ' A' ' 192' ' ' THR . 4.6 t 46.81 54.56 8.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.577 1.173 . . . . 0.0 110.432 179.952 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 8.4 tttp -61.69 141.9 57.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 O-C-N 124.476 1.11 . . . . 0.0 110.99 -179.949 . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.37 -0.604 . . . . 0.0 109.37 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 24.0 p30 -143.07 19.45 1.94 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.7 mp -83.25 -54.07 10.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.982 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.5 m -59.0 -41.56 87.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 110.355 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 3.5 mp -62.68 -46.32 96.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.435 1.084 . . . . 0.0 109.289 179.994 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.734 ' O ' HG23 ' A' ' 189' ' ' VAL . 2.7 tptm -66.49 -25.02 66.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.565 1.166 . . . . 0.0 109.326 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.03 -57.15 4.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.414 1.071 . . . . 0.0 110.308 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 56.9 t-80 -59.07 -17.66 27.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 109.576 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.3 m -85.08 -20.73 29.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.44 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.734 HG23 ' O ' ' A' ' 185' ' ' LYS . 35.9 t -70.84 -10.96 14.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.263 -179.975 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.0 m -70.04 -63.54 1.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.142 . . . . 0.0 110.454 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 7.5 t -86.92 46.77 1.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.43 1.081 . . . . 0.0 110.466 179.924 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -170.31 -39.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.415 -179.958 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.419 ' N ' ' O ' ' A' ' 189' ' ' VAL . 0.2 OUTLIER 52.09 52.22 14.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.381 180.0 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -61.25 95.22 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.478 1.111 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.942 0 O-C-N 124.522 1.139 . . . . 0.0 111.008 179.993 . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.244 -0.65 . . . . 0.0 109.244 . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -128.61 11.23 6.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 0.0 109.275 -179.951 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.5 mp -84.98 -53.22 11.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.318 -179.99 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.2 m -80.28 -33.09 38.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.526 1.141 . . . . 0.0 110.375 -179.975 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 44.1 mm -61.22 -46.19 97.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.14 . . . . 0.0 109.254 -179.966 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.666 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -66.92 -24.98 66.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.159 . . . . 0.0 109.282 -179.979 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.06 -57.24 4.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 4.1 t60 -58.23 -17.42 19.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.561 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 94.7 m -85.03 -20.67 30.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 110.435 179.999 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.666 HG23 ' O ' ' A' ' 185' ' ' LYS . 30.3 t -71.51 -10.92 14.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 17.8 m -70.03 -63.35 1.1 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.507 1.129 . . . . 0.0 110.42 179.995 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 191' ' ' THR . . . . . 0.425 ' O ' HG23 ' A' ' 191' ' ' THR . 9.3 t -86.98 46.76 1.41 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.158 . . . . 0.0 110.381 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -170.27 -39.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.413 ' N ' ' O ' ' A' ' 189' ' ' VAL . 0.2 OUTLIER 52.24 52.02 15.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.384 179.973 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 8.0 tttt -61.13 106.36 0.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.249 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.511 1.132 . . . . 0.0 110.999 179.977 . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 5.5 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.524 ' O ' ' ND2' ' A' ' 181' ' ' ASN . 0.4 OUTLIER -174.85 35.82 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.493 1.121 . . . . 0.0 109.253 179.986 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 3.0 mp -85.02 -51.61 13.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.289 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 11.4 m -66.85 -45.96 76.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.588 1.18 . . . . 0.0 110.41 -179.992 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.4 mp -52.24 -50.53 36.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.534 1.146 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.706 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -61.24 -27.08 68.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.993 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -56.69 4.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.569 1.168 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 19.6 t-80 -55.06 -19.27 6.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.394 1.059 . . . . 0.0 109.575 -179.961 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 95.0 m -85.19 -21.69 29.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 110.433 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.976 HG22 ' HG2' ' A' ' 194' ' ' LYS . 55.4 t -67.14 -10.39 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.0 m -82.1 -47.34 12.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 0.0 110.355 -179.96 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 5.7 t -97.35 44.81 1.04 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.616 1.198 . . . . 0.0 110.395 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.576 ' C ' HG23 ' A' ' 193' ' ' THR . 0.9 OUTLIER -173.82 -37.9 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.484 1.115 . . . . 0.0 110.356 179.995 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.576 HG23 ' C ' ' A' ' 192' ' ' THR . 1.2 p 60.69 46.18 9.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.413 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.976 ' HG2' HG22 ' A' ' 189' ' ' VAL . 1.6 pttt -58.61 145.14 40.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 109.269 -179.929 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 O-C-N 124.458 1.099 . . . . 0.0 111.044 179.987 . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 180' ' ' VAL . . . . . 0.436 ' O ' HG23 ' A' ' 180' ' ' VAL . 30.5 m . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 181' ' ' ASN . . . . . 0.708 ' HA ' HD13 ' A' ' 184' ' ' ILE . 13.3 p-10 -156.84 28.45 0.32 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 182' ' ' ILE . . . . . 0.774 HG22 ' N ' ' A' ' 183' ' ' THR . 1.3 mm -71.64 -85.68 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.326 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 183' ' ' THR . . . . . 0.774 ' N ' HG22 ' A' ' 182' ' ' ILE . 0.9 OUTLIER -53.85 -20.76 6.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.397 -179.978 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 184' ' ' ILE . . . . . 0.708 HD13 ' HA ' ' A' ' 181' ' ' ASN . 2.8 mp -65.29 -65.27 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.457 1.098 . . . . 0.0 109.276 179.997 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.25 -29.7 4.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 109.325 179.983 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.99 -52.52 10.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 -179.985 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 11.5 t-160 -56.58 -18.39 11.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.649 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 53.9 m -82.62 -20.68 35.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.434 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.442 HG13 ' O ' ' A' ' 194' ' ' LYS . 21.1 t -75.0 -31.88 25.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.933 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 7.4 m -61.55 -54.46 42.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.514 1.134 . . . . 0.0 110.45 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 6.9 t -69.06 -41.32 77.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.122 . . . . 0.0 110.458 179.899 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 192' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 193' ' ' THR . 87.7 m -81.48 4.98 19.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 179.967 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.407 ' C ' ' O ' ' A' ' 192' ' ' THR . 0.7 OUTLIER 37.65 49.27 1.03 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.369 179.955 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.442 ' O ' HG13 ' A' ' 189' ' ' VAL . 0.1 OUTLIER -86.06 71.38 10.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 179.988 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.517 1.135 . . . . 0.0 111.102 -179.918 . . . . . . . . 0 0 . 1 . 028 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 39.1 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 028 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 20.4 t30 -138.47 15.86 2.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.318 -179.96 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.3 mp -84.7 -48.74 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.0 m -58.1 -40.67 81.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.555 1.159 . . . . 0.0 110.386 -179.976 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.8 mp -61.88 -46.96 95.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.96 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.609 ' O ' HG23 ' A' ' 189' ' ' VAL . 13.7 tttt -66.05 -24.98 66.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.83 -55.92 5.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 110.289 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 14.8 t-80 -62.93 -16.37 58.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 0.0 109.6 -179.994 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 99.9 m -85.13 -20.75 29.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.122 . . . . 0.0 110.383 -179.966 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.609 HG23 ' O ' ' A' ' 185' ' ' LYS . 8.4 t -70.76 -11.76 15.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.363 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 7.6 m -69.68 -62.48 1.36 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.398 -179.985 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 191' ' ' THR . . . . . 0.506 ' O ' HG23 ' A' ' 191' ' ' THR . 12.6 t -87.74 47.27 1.48 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.407 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -170.77 -39.23 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.441 -179.998 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 193' ' ' THR . . . . . 0.424 ' N ' ' O ' ' A' ' 189' ' ' VAL . 0.2 OUTLIER 57.75 49.18 12.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.388 179.952 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 194' ' ' LYS . . . . . 0.421 ' CG ' HG22 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -41.19 -35.91 0.67 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.972 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.567 1.167 . . . . 0.0 111.05 179.981 . . . . . . . . 0 0 . 1 . 029 nuclear build full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 34.8 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 029 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 16.1 t30 -132.18 14.98 4.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.3 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.9 mp -85.0 -46.32 17.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.415 1.072 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.4 m -62.47 -44.32 96.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 110.468 179.95 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 184' ' ' ILE . . . . . 0.427 HD12 ' H ' ' A' ' 184' ' ' ILE . 3.9 mp -59.46 -46.82 92.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 185' ' ' LYS . . . . . 0.42 ' O ' HG23 ' A' ' 189' ' ' VAL . 7.8 ttpt -65.58 -25.39 67.39 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 109.35 179.933 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -75.1 -56.9 4.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 110.224 -179.924 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 8.9 m-70 -57.74 -17.67 16.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.108 . . . . 0.0 109.612 -179.995 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 90.4 m -82.8 -20.58 35.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 110.409 -179.997 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 189' ' ' VAL . . . . . 0.42 HG23 ' O ' ' A' ' 185' ' ' LYS . 13.6 t -75.03 -11.98 14.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.46 1.1 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 35.0 m -65.92 -65.45 0.67 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 191' ' ' THR . . . . . 0.627 ' O ' HG23 ' A' ' 191' ' ' THR . 10.4 t -85.22 45.91 1.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.361 -179.95 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -163.87 -41.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.426 1.079 . . . . 0.0 110.392 179.928 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER 59.67 49.01 8.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 110.371 179.942 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.26 -34.18 77.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.942 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.508 1.13 . . . . 0.0 110.978 -179.98 . . . . . . . . 0 0 . 1 . 030 nuclear build full ' A' A ' 180' ' ' VAL . . . . . 0.534 ' O ' HG12 ' A' ' 180' ' ' VAL . 33.3 t . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 -137.24 16.86 2.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.952 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.1 mp -83.2 -49.97 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.33 -179.995 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.1 m -59.64 -38.2 80.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.416 179.991 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 1.3 mp -59.65 -51.16 75.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 -179.951 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.22 -26.45 67.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.234 -179.928 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -74.98 -55.68 5.51 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.485 1.116 . . . . 0.0 110.247 -179.975 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -60.27 -15.44 25.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.57 1.169 . . . . 0.0 109.642 179.959 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 90.3 m -84.32 -20.49 31.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.364 -179.945 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 3.8 t -74.95 -12.65 15.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 179.975 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.9 m -65.27 -65.98 0.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.434 179.926 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 9.6 t -84.76 46.45 1.26 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.438 1.086 . . . . 0.0 110.473 179.985 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -164.25 -41.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.552 1.158 . . . . 0.0 110.43 -179.968 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER 59.65 49.41 8.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.475 -179.951 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 23.7 tttp -59.97 136.04 57.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -180.0 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.49 1.119 . . . . 0.0 111.025 -179.969 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 54.5 t . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 57.5 t30 -131.51 15.39 4.96 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.412 1.07 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -84.96 -54.73 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.8 m -59.7 -40.08 86.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 110.385 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . 0.435 HD12 ' H ' ' A' ' 184' ' ' ILE . 3.5 mp -60.85 -54.47 34.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -57.78 -27.35 63.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.319 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.74 -54.43 7.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.475 1.109 . . . . 0.0 110.329 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 80.5 t60 -61.05 -14.99 27.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.608 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . 0.482 ' O ' ' CB ' ' A' ' 192' ' ' THR . 96.5 m -84.75 -20.5 30.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.365 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 3.5 t -74.9 -16.06 16.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 8.9 m -78.05 -33.97 50.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.43 1.082 . . . . 0.0 110.436 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 1.5 t -103.83 -9.97 18.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.1 . . . . 0.0 110.405 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.482 ' CB ' ' O ' ' A' ' 188' ' ' THR . 26.9 m -108.96 -21.27 12.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.554 1.159 . . . . 0.0 110.448 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.461 HG22 ' C ' ' A' ' 192' ' ' THR . 3.3 t 43.27 49.57 5.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 1.12 . . . . 0.0 110.422 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 21.1 tttm -77.83 81.05 4.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.51 1.131 . . . . 0.0 109.252 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.458 1.098 . . . . 0.0 111.005 -179.979 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 3.1 t . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . 0.492 ' HA ' HD12 ' A' ' 184' ' ' ILE . 3.1 t-20 -134.18 16.17 3.8 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.272 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.9 mp -84.93 -46.87 17.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 109.328 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.3 m -61.38 -39.68 91.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 110.423 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . 0.492 HD12 ' HA ' ' A' ' 181' ' ' ASN . 2.9 mt -63.73 -50.73 76.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.383 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.484 ' O ' HG23 ' A' ' 189' ' ' VAL . 3.4 mttt -61.98 -26.04 67.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.564 1.165 . . . . 0.0 109.31 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.08 -55.4 5.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 1.171 . . . . 0.0 110.293 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -57.83 -18.28 21.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.545 1.153 . . . . 0.0 109.639 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 82.4 m -82.93 -20.55 35.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.539 1.15 . . . . 0.0 110.383 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.484 HG23 ' O ' ' A' ' 185' ' ' LYS . 25.1 t -74.93 -31.66 25.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 109.271 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 17.1 m -61.48 -49.51 76.47 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 110.421 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 27.9 m -76.47 -41.3 47.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.402 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 57.3 m -79.02 0.63 26.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 110.437 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.426 ' N ' ' O ' ' A' ' 189' ' ' VAL . 67.4 p 38.8 49.48 1.52 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 0.0 110.429 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.451 ' HB3' HG22 ' A' ' 189' ' ' VAL . 0.6 OUTLIER -84.19 64.75 8.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.492 1.12 . . . . 0.0 109.266 -179.949 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.955 0 O-C-N 124.507 1.129 . . . . 0.0 110.995 -179.984 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 78.3 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 2.6 p30 -155.35 28.5 0.4 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.095 . . . . 0.0 109.235 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.0 mp -81.71 -52.45 13.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 27.0 m -68.35 -49.33 61.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 110.407 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.8 mp -47.9 -59.43 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.504 1.127 . . . . 0.0 109.383 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 2.5 tttt -52.52 -29.02 23.1 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.524 1.14 . . . . 0.0 109.349 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -74.68 -53.38 9.39 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.575 1.172 . . . . 0.0 110.294 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 8.7 m170 -59.65 -16.08 23.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.634 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 82.4 m -83.47 -20.55 33.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 110.377 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.731 HG22 ' HB3' ' A' ' 194' ' ' LYS . 3.5 t -74.92 -32.58 27.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.588 1.18 . . . . 0.0 109.284 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 10.7 m -61.8 -52.49 63.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 110.395 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 2.4 t -72.82 -35.73 67.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.537 1.148 . . . . 0.0 110.408 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 35.4 m -85.18 3.32 39.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.452 1.095 . . . . 0.0 110.402 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.432 ' N ' ' O ' ' A' ' 189' ' ' VAL . 4.9 t 39.17 49.68 1.75 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.425 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.731 ' HB3' HG22 ' A' ' 189' ' ' VAL . 0.7 OUTLIER -84.04 135.61 34.36 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 O-C-N 124.605 1.191 . . . . 0.0 110.919 179.98 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 74.8 t . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 13.1 t-20 -132.63 15.74 4.4 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.318 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -84.78 -52.86 11.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.333 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.0 m -59.82 -37.45 79.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 110.405 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 1.7 mp -62.4 -61.12 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.462 1.101 . . . . 0.0 109.279 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 27.2 tttm -51.41 -29.08 14.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -74.99 -53.12 9.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 110.315 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 6.1 t-80 -58.85 -16.69 18.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.538 1.149 . . . . 0.0 109.584 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 63.8 m -83.45 -20.56 33.84 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.449 1.093 . . . . 0.0 110.389 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.612 HG22 ' CB ' ' A' ' 194' ' ' LYS . 6.3 t -74.99 -21.83 16.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.319 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 65.5 m -66.77 -47.85 70.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.13 . . . . 0.0 110.395 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 41.0 m -80.0 -45.82 17.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 110.353 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.415 ' C ' HG22 ' A' ' 193' ' ' THR . 89.9 m -74.55 -4.69 38.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.434 1.084 . . . . 0.0 110.37 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.415 HG22 ' C ' ' A' ' 192' ' ' THR . 2.9 t 40.99 50.67 3.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.423 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.612 ' CB ' HG22 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -58.59 -63.53 1.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 109.239 -179.923 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . 0.486 ' H ' HG13 ' A' ' 189' ' ' VAL . . . . . . . . 0 CA--C 1.531 1.045 0 O-C-N 124.532 1.145 . . . . 0.0 110.987 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . 0.4 ' HA ' ' CD1' ' A' ' 184' ' ' ILE . 5.0 p-10 -137.55 15.62 2.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.455 1.097 . . . . 0.0 109.315 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.1 mp -84.88 -44.16 17.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 3.2 m -61.9 -44.5 96.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.382 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . 0.4 ' CD1' ' HA ' ' A' ' 181' ' ' ASN . 2.8 mp -56.05 -59.62 2.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 1.9 tttt -52.18 -29.11 20.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.581 1.176 . . . . 0.0 109.303 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -53.4 8.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.161 . . . . 0.0 110.293 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 1.6 t-80 -55.44 -19.26 8.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.581 1.176 . . . . 0.0 109.575 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 52.9 m -82.39 -20.56 36.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.381 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.71 HG13 ' HB3' ' A' ' 194' ' ' LYS . 37.3 t -75.05 -29.05 21.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 36.7 m -66.41 -60.2 2.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 110.359 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 7.6 m -55.21 -52.69 62.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 110.495 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.449 ' O ' HG22 ' A' ' 192' ' ' THR . 1.4 m -79.53 2.33 22.54 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.098 . . . . 0.0 110.468 179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.418 ' CA ' ' O ' ' A' ' 189' ' ' VAL . 5.4 t 40.03 50.49 2.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.156 . . . . 0.0 110.375 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.71 ' HB3' HG13 ' A' ' 189' ' ' VAL . 30.3 tttt -66.97 109.0 2.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.285 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 O-C-N 124.545 1.153 . . . . 0.0 111.028 -179.998 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . 0.477 ' O ' HG12 ' A' ' 180' ' ' VAL . 19.2 t . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 3.4 p30 -155.52 28.91 0.39 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -81.19 -63.63 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.06 -40.49 90.95 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.543 1.152 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 3.8 mt -56.95 -70.3 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 109.312 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.64 -30.99 0.68 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.312 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.79 -51.71 13.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.267 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . 0.471 ' CD2' ' O ' ' A' ' 187' ' ' HIS . 8.8 t60 -60.2 -15.65 26.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.578 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 52.8 m -83.95 -20.55 32.73 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.447 1.092 . . . . 0.0 110.353 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.675 HG22 ' HB3' ' A' ' 194' ' ' LYS . 3.2 t -75.03 -28.94 21.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 90.0 m -64.67 -40.59 95.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 110.368 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 14.8 t -88.2 -37.92 15.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 110.397 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 59.1 m -82.3 -3.25 54.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 110.416 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.442 ' N ' ' O ' ' A' ' 189' ' ' VAL . 37.8 p 39.77 50.42 2.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 110.43 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.675 ' HB3' HG22 ' A' ' 189' ' ' VAL . 0.1 OUTLIER -67.11 -57.09 7.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 109.267 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . 0.591 ' H ' HG13 ' A' ' 189' ' ' VAL . . . . . . . . 0 CA--C 1.53 1.019 0 O-C-N 124.511 1.132 . . . . 0.0 110.964 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . 0.557 ' O ' HG12 ' A' ' 180' ' ' VAL . 45.2 t . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . 0.684 ' OD1' HD12 ' A' ' 182' ' ' ILE . 25.5 p-10 -118.16 -5.27 10.93 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.148 . . . . 0.0 109.27 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . 0.684 HD12 ' OD1' ' A' ' 181' ' ' ASN . 1.6 mp -84.56 -50.5 14.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.558 1.161 . . . . 0.0 109.262 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.94 -28.23 68.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 110.437 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . 0.415 ' CG1' ' O ' ' A' ' 180' ' ' VAL . 33.0 mm -63.5 -63.48 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.301 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 9.2 tttt -49.34 -29.69 6.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 109.319 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.77 -52.81 10.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -58.91 -16.73 19.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.571 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 65.8 m -83.43 -20.59 33.83 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.483 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.501 HG22 ' HB3' ' A' ' 194' ' ' LYS . 6.0 t -74.99 -26.72 19.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.123 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 45.0 m -68.76 -49.87 55.12 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 110.387 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 50.0 m -67.36 -49.55 63.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.468 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 3.2 m -77.85 -1.4 31.45 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.533 1.145 . . . . 0.0 110.375 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 25.0 p 44.47 49.69 8.23 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.59 1.181 . . . . 0.0 110.377 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.501 ' HB3' HG22 ' A' ' 189' ' ' VAL . 2.3 tptt -72.5 119.27 16.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.101 . . . . 0.0 109.291 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 O-C-N 124.496 1.123 . . . . 0.0 110.93 -179.962 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . 0.425 ' O ' ' CG1' ' A' ' 184' ' ' ILE . 10.8 t . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 51.1 t30 -116.9 -6.85 11.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.311 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.8 mp -84.86 -47.9 16.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 109.355 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.1 m -68.12 -29.71 68.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.383 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . 0.425 ' CG1' ' O ' ' A' ' 180' ' ' VAL . 23.4 mm -63.45 -66.65 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 3.7 tttt -46.29 -30.51 2.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 109.329 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.96 -52.36 11.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.479 1.112 . . . . 0.0 110.318 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . 0.464 ' CD2' ' O ' ' A' ' 187' ' ' HIS . 21.2 t-160 -54.7 -19.76 6.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.544 1.152 . . . . 0.0 109.624 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . 0.432 ' O ' ' CB ' ' A' ' 192' ' ' THR . 45.4 m -82.34 -20.7 36.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 110.385 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.413 ' O ' ' N ' ' A' ' 193' ' ' THR . 42.1 t -74.95 -25.89 18.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.509 1.131 . . . . 0.0 109.324 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 21.4 m -64.82 -46.9 80.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.384 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 9.2 t -84.36 -36.65 22.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 110.373 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.432 ' CB ' ' O ' ' A' ' 188' ' ' THR . 24.6 m -80.74 -5.77 57.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.372 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.413 ' N ' ' O ' ' A' ' 189' ' ' VAL . 70.5 p 39.29 51.86 2.13 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 110.52 -179.907 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.66 -20.35 43.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 1.151 . . . . 0.0 109.31 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.528 0.891 0 O-C-N 124.533 1.145 . . . . 0.0 111.016 179.972 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 14.7 p . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 29.3 p-10 -155.59 31.69 0.37 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.316 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.1 mp -84.64 -53.29 11.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.486 1.116 . . . . 0.0 109.293 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.8 m -78.27 -38.73 42.03 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.496 1.123 . . . . 0.0 110.389 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.5 mp -58.03 -47.56 86.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.239 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.974 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.4 OUTLIER -65.13 -25.31 67.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.282 -179.94 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.69 -56.04 5.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.552 1.158 . . . . 0.0 110.297 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -65.03 -18.35 65.22 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.541 1.151 . . . . 0.0 109.583 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 55.2 m -85.12 -20.85 29.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 110.34 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.974 HG23 ' O ' ' A' ' 185' ' ' LYS . 23.0 t -67.67 -11.47 14.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.497 1.123 . . . . 0.0 109.247 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 3.0 m -70.4 -63.61 1.05 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.507 1.129 . . . . 0.0 110.43 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 4.5 t -86.25 45.88 1.28 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.461 1.101 . . . . 0.0 110.434 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.41 ' O ' ' OG1' ' A' ' 193' ' ' THR . 0.9 OUTLIER -169.01 -40.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.144 . . . . 0.0 110.358 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.422 ' N ' ' O ' ' A' ' 189' ' ' VAL . 5.3 p 54.28 50.73 15.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 110.437 -179.904 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 13.0 tptm -62.05 153.2 30.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.367 179.91 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.048 0 O-C-N 124.514 1.134 . . . . 0.0 111.018 -179.965 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 10.7 t . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . 0.607 ' HA ' HD12 ' A' ' 184' ' ' ILE . 4.8 p-10 -137.79 18.09 2.86 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 109.362 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.4 mp -80.64 -57.5 4.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 3.5 m -55.18 -42.54 73.35 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.52 1.138 . . . . 0.0 110.449 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . 0.607 HD12 ' HA ' ' A' ' 181' ' ' ASN . 3.7 mt -58.38 -69.72 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 6.9 ttpm? -42.94 -31.63 0.53 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 109.323 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.01 -51.85 12.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.319 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -54.22 -20.11 6.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 109.584 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . 0.491 ' O ' ' CB ' ' A' ' 192' ' ' THR . 27.7 m -83.21 -20.98 33.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 110.357 -179.935 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.49 HG22 ' HG2' ' A' ' 194' ' ' LYS . 49.3 t -72.13 -11.93 15.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 39.9 m -76.43 -44.12 37.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.373 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 3.0 t -98.2 -12.43 21.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 110.402 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.491 ' CB ' ' O ' ' A' ' 188' ' ' THR . 16.0 m -104.38 -10.65 17.61 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 1.152 . . . . 0.0 110.402 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.735 HG23 ' O ' ' A' ' 193' ' ' THR . 4.4 t 35.47 46.68 0.29 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.121 . . . . 0.0 110.439 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.49 ' HG2' HG22 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -45.15 137.51 4.38 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.441 1.088 . . . . 0.0 109.331 -179.943 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.958 0 O-C-N 124.561 1.163 . . . . 0.0 110.914 -179.978 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . 0.558 ' O ' HG23 ' A' ' 180' ' ' VAL . 35.9 m . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . 0.582 ' H ' HD12 ' A' ' 182' ' ' ILE . 57.0 t30 -170.79 33.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.12 . . . . 0.0 109.287 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . 0.582 HD12 ' H ' ' A' ' 181' ' ' ASN . 3.9 mp -84.88 -48.96 16.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 109.269 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 23.7 m -75.28 -49.39 19.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.398 -179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.9 mp -52.76 -50.98 39.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.549 1.156 . . . . 0.0 109.232 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.592 ' O ' HG23 ' A' ' 189' ' ' VAL . 25.6 ttpt -60.46 -27.44 67.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . 0.404 ' O ' ' N ' ' A' ' 189' ' ' VAL . 0.0 OUTLIER -75.19 -56.18 4.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.47 1.106 . . . . 0.0 110.294 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 31.1 m-70 -53.51 -20.45 4.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.527 1.142 . . . . 0.0 109.595 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.7 m -83.25 -21.52 33.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 110.414 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.609 HG22 ' HG2' ' A' ' 194' ' ' LYS . 54.7 t -69.53 -10.48 13.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 15.2 m -97.14 -13.49 22.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.449 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 3.7 m -113.96 -29.17 7.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.336 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.401 ' C ' HG22 ' A' ' 193' ' ' THR . 1.1 m -102.58 -6.82 22.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 110.448 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.42 ' C ' ' N ' ' A' ' 195' ' ' GLY . 2.7 t 39.35 56.88 2.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.42 1.075 . . . . 0.0 110.388 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.609 ' HG2' HG22 ' A' ' 189' ' ' VAL . 0.2 OUTLIER -45.14 -26.51 0.48 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . 0.429 ' N ' ' HG3' ' A' ' 194' ' ' LYS . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . 0.556 ' O ' HG12 ' A' ' 180' ' ' VAL . 41.1 t . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 4.4 p30 -154.58 30.05 0.43 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.591 1.182 . . . . 0.0 109.263 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.6 mp -84.96 -53.3 11.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.352 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 16.5 m -65.9 -43.91 86.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.421 1.076 . . . . 0.0 110.373 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 1.9 mp -50.52 -57.88 2.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.485 1.116 . . . . 0.0 109.317 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.514 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.3 OUTLIER -53.81 -28.77 37.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.563 1.164 . . . . 0.0 109.31 179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -75.0 -53.79 8.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 110.287 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 14.4 t-80 -56.59 -18.33 11.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.612 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 53.8 m -84.03 -20.62 32.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 110.347 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.731 HG13 ' HB3' ' A' ' 194' ' ' LYS . 49.1 t -75.09 -26.95 19.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.107 . . . . 0.0 109.284 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 25.5 m -76.08 -29.94 58.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.418 1.074 . . . . 0.0 110.406 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 55.5 m -92.05 -20.29 21.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 110.365 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.484 ' O ' HG22 ' A' ' 192' ' ' THR . 27.0 m -107.5 9.45 29.58 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.566 1.166 . . . . 0.0 110.431 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.406 ' C ' ' O ' ' A' ' 192' ' ' THR . 0.7 OUTLIER 37.69 49.23 1.04 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.419 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.731 ' HB3' HG13 ' A' ' 189' ' ' VAL . 3.2 tttt -81.31 105.05 12.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.249 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.971 0 O-C-N 124.446 1.092 . . . . 0.0 111.038 179.965 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 72.7 t . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 6.7 p-10 -132.12 15.03 4.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.552 1.157 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.5 mp -83.26 -56.07 6.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.4 m -56.99 -40.04 75.82 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.398 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . 0.451 HD12 ' H ' ' A' ' 184' ' ' ILE . 4.3 mp -62.46 -46.86 95.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.552 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -66.02 -25.03 66.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.03 -56.66 4.52 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 110.282 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 4.9 m170 -59.48 -16.39 23.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.627 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.2 m -85.11 -20.57 30.12 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.315 -179.912 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.552 HG23 ' O ' ' A' ' 185' ' ' LYS . 15.6 t -72.53 -11.71 15.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.311 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 3.5 m -71.63 -58.99 2.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.135 . . . . 0.0 110.35 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 6.0 t -88.49 45.49 1.29 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.095 . . . . 0.0 110.408 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.435 ' C ' HG23 ' A' ' 193' ' ' THR . 0.9 OUTLIER -170.13 -40.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.562 1.164 . . . . 0.0 110.413 179.943 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.449 ' O ' ' N ' ' A' ' 195' ' ' GLY . 1.6 p 55.76 49.67 15.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.133 . . . . 0.0 110.457 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.82 82.36 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.436 1.085 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 193' ' ' THR . . . . . . . . 0 CA--C 1.53 0.981 0 O-C-N 124.479 1.112 . . . . 0.0 111.003 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.356 -0.609 . . . . 0.0 109.356 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . 0.43 ' HA ' HD12 ' A' ' 184' ' ' ILE . 7.8 p-10 -135.53 15.81 3.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.347 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.4 mp -83.5 -54.05 9.98 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 109.29 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.3 m -56.5 -37.03 69.83 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.409 1.068 . . . . 0.0 110.392 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . 0.43 HD12 ' HA ' ' A' ' 181' ' ' ASN . 2.9 mp -64.18 -63.3 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 O-C-N 124.477 1.111 . . . . 0.0 109.249 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.7 -29.47 7.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -52.78 10.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.571 1.169 . . . . 0.0 110.345 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -55.73 -19.06 9.68 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.545 1.153 . . . . 0.0 109.639 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . 0.478 ' O ' ' CB ' ' A' ' 192' ' ' THR . 55.3 m -82.71 -20.62 35.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 110.431 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 37.4 t -74.91 -24.85 18.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.558 1.162 . . . . 0.0 109.337 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 25.7 m -66.32 -45.8 79.06 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.52 1.138 . . . . 0.0 110.37 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 8.9 t -86.6 -34.59 19.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.394 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.478 ' CB ' ' O ' ' A' ' 188' ' ' THR . 21.9 m -82.85 -6.03 59.26 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.487 1.117 . . . . 0.0 110.321 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.4 ' C ' ' O ' ' A' ' 192' ' ' THR . 0.7 OUTLIER 37.65 49.74 1.09 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.44 1.087 . . . . 0.0 110.396 180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -64.06 -34.8 78.84 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 O-C-N 124.514 1.134 . . . . 0.0 111.053 -179.959 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 3.2 m . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 5.7 t-20 -173.92 38.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.318 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.5 mp -85.01 -56.76 5.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.267 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.7 m -65.19 -43.88 90.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.102 . . . . 0.0 110.4 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . 0.411 ' O ' ' N ' ' A' ' 187' ' ' HIS . 2.7 mp -49.79 -71.83 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.48 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.9 OUTLIER -40.71 -31.97 0.19 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.309 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.79 -51.14 14.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.438 1.086 . . . . 0.0 110.307 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . 0.411 ' N ' ' O ' ' A' ' 184' ' ' ILE . 1.3 m170 -53.26 -22.1 6.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.113 . . . . 0.0 109.628 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 17.7 m -81.28 -22.56 38.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.387 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.48 HG23 ' O ' ' A' ' 185' ' ' LYS . 94.5 t -75.22 -9.85 13.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.112 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . 0.412 ' N ' ' HB3' ' A' ' 194' ' ' LYS . 89.4 m -46.04 -54.17 8.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.138 . . . . 0.0 110.43 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 9.1 m -53.9 -19.06 3.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 110.418 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.917 HG22 HG22 ' A' ' 193' ' ' THR . 1.0 OUTLIER -102.15 -71.58 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 0.0 110.437 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.917 HG22 HG22 ' A' ' 192' ' ' THR . 0.6 OUTLIER 176.12 58.75 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 0.0 110.403 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.412 ' HB3' ' N ' ' A' ' 190' ' ' THR . 0.0 OUTLIER -69.03 -33.84 74.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.569 1.168 . . . . 0.0 111.003 179.978 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 6.5 t-20 -172.82 35.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -179.913 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.2 mp -84.93 -50.68 14.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 109.278 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 4.4 m -69.5 -41.25 76.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 110.347 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 1.5 mp -56.1 -47.01 81.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.362 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.595 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -65.44 -25.36 67.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.955 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.06 -56.74 4.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.277 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 80.2 t60 -58.59 -16.88 17.75 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 109.617 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.3 m -85.12 -20.37 30.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.556 1.16 . . . . 0.0 110.442 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.595 HG23 ' O ' ' A' ' 185' ' ' LYS . 24.2 t -72.36 -11.53 15.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.483 1.114 . . . . 0.0 109.234 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.3 m -71.44 -59.87 2.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.531 1.144 . . . . 0.0 110.42 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 3.2 t -87.93 45.43 1.28 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 110.365 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.439 ' C ' HG23 ' A' ' 193' ' ' THR . 0.9 OUTLIER -169.67 -40.38 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 110.352 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.439 HG23 ' C ' ' A' ' 192' ' ' THR . 1.6 p 55.85 49.17 16.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 110.435 -179.896 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 10.0 tmtt? -59.64 100.42 0.08 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.958 0 O-C-N 124.518 1.136 . . . . 0.0 111.014 179.984 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 51.6 t-20 -173.42 36.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.254 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.7 mp -84.77 -52.46 12.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.447 1.092 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 18.4 m -70.23 -44.65 68.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.587 1.179 . . . . 0.0 110.421 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.6 mp -56.57 -52.73 49.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 1.121 . . . . 0.0 109.278 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt -59.21 -27.2 65.51 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -55.21 5.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.326 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 75.6 t60 -59.42 -16.15 21.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 109.629 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 95.1 m -84.22 -20.62 32.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.584 1.177 . . . . 0.0 110.456 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.432 ' O ' ' N ' ' A' ' 193' ' ' THR . 6.4 t -73.77 -11.77 14.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.437 1.085 . . . . 0.0 109.28 -179.94 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.8 m -70.24 -60.45 2.27 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.418 1.074 . . . . 0.0 110.376 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 4.9 t -88.69 46.96 1.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.431 1.082 . . . . 0.0 110.419 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.482 ' C ' HG23 ' A' ' 193' ' ' THR . 0.9 OUTLIER -171.16 -39.27 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.522 1.139 . . . . 0.0 110.351 -179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.482 HG23 ' C ' ' A' ' 192' ' ' THR . 1.9 p 58.79 51.06 7.9 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.536 1.147 . . . . 0.0 110.411 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.63 -33.53 0.29 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 0.0 109.282 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 O-C-N 124.445 1.091 . . . . 0.0 111.039 -179.988 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 12.3 m . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . 0.407 ' O ' ' CB ' ' A' ' 185' ' ' LYS . 29.4 p-10 -149.62 21.88 0.91 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.309 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.0 mp -80.81 -53.96 11.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.55 1.157 . . . . 0.0 109.297 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -79.66 -40.55 28.85 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.538 1.149 . . . . 0.0 110.403 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.0 mp -58.51 -43.75 87.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.412 1.07 . . . . 0.0 109.279 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.77 ' O ' HG23 ' A' ' 189' ' ' VAL . 6.1 tmtt? -68.91 -24.89 64.35 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.571 1.17 . . . . 0.0 109.332 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.11 -58.46 3.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.155 . . . . 0.0 110.295 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -56.28 -18.7 11.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.616 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 92.1 m -85.0 -20.88 29.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 110.496 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.77 HG23 ' O ' ' A' ' 185' ' ' LYS . 49.2 t -69.66 -10.35 13.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.464 1.103 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 6.1 m -68.72 -67.4 0.47 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 110.404 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . 0.573 ' O ' HG22 ' A' ' 191' ' ' THR . 21.0 m -86.19 48.31 1.6 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 110.364 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.598 ' O ' HG22 ' A' ' 193' ' ' THR . 0.9 OUTLIER -171.28 -38.66 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.145 . . . . 0.0 110.37 179.966 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.598 HG22 ' O ' ' A' ' 192' ' ' THR . 6.9 t 47.33 48.67 16.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.437 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.41 ' H ' HG22 ' A' ' 192' ' ' THR . 3.5 tptp -54.96 138.21 44.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.956 0 O-C-N 124.493 1.121 . . . . 0.0 111.002 -179.949 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 53.5 t . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 41.4 p-10 -136.07 17.44 3.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 109.3 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.4 mp -84.15 -58.93 3.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.421 1.076 . . . . 0.0 109.315 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.2 m -58.36 -38.26 76.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.427 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.0 mp -60.26 -45.43 96.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.318 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.682 ' O ' HG23 ' A' ' 189' ' ' VAL . 10.9 tptt -67.44 -24.87 65.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.532 1.145 . . . . 0.0 109.313 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -75.12 -57.52 3.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.585 1.178 . . . . 0.0 110.281 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -57.73 -17.56 16.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.585 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 93.7 m -85.06 -20.57 30.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.539 1.149 . . . . 0.0 110.338 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.682 HG23 ' O ' ' A' ' 185' ' ' LYS . 37.4 t -71.42 -11.13 14.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 15.1 m -69.85 -63.41 1.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 110.375 -179.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 4.2 t -86.81 46.8 1.41 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.562 1.164 . . . . 0.0 110.368 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.498 ' C ' HG23 ' A' ' 193' ' ' THR . 0.9 OUTLIER -169.93 -39.66 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 110.405 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.498 HG23 ' C ' ' A' ' 192' ' ' THR . 1.5 p 57.84 48.88 12.91 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.115 . . . . 0.0 110.395 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 3.6 pttp -40.35 144.94 0.19 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 109.321 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.942 0 O-C-N 124.41 1.069 . . . . 0.0 111.094 179.995 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.359 -0.608 . . . . 0.0 109.359 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . 0.446 ' HA ' HD12 ' A' ' 184' ' ' ILE . 3.0 t-20 -136.69 16.97 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.581 1.175 . . . . 0.0 109.309 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.8 mp -82.26 -48.53 18.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 3.5 m -59.16 -47.47 85.18 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.48 1.113 . . . . 0.0 110.36 -179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . 0.446 HD12 ' HA ' ' A' ' 181' ' ' ASN . 3.8 mt -55.75 -42.76 71.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.592 1.182 . . . . 0.0 109.236 -179.902 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.856 ' O ' HG23 ' A' ' 189' ' ' VAL . 4.9 mtpp -69.66 -24.78 63.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.505 1.128 . . . . 0.0 109.216 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.15 -58.57 3.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 35.0 m170 -55.84 -19.22 10.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.412 1.07 . . . . 0.0 109.575 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 96.3 m -85.0 -20.7 30.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 110.414 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.856 HG23 ' O ' ' A' ' 185' ' ' LYS . 67.8 t -71.03 -10.26 13.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.455 1.097 . . . . 0.0 109.234 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 2.9 m -69.45 -65.7 0.68 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.143 . . . . 0.0 110.409 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . 0.582 ' O ' HG23 ' A' ' 191' ' ' THR . 14.5 t -85.5 46.81 1.34 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.493 1.12 . . . . 0.0 110.42 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.481 ' C ' HG23 ' A' ' 193' ' ' THR . 0.9 OUTLIER -169.21 -39.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 0.0 110.406 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.481 HG23 ' C ' ' A' ' 192' ' ' THR . 1.5 p 57.49 49.15 13.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.41 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 5.6 pttp -40.22 -31.38 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.306 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . 0.431 ' N ' ' C ' ' A' ' 193' ' ' THR . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.528 1.142 . . . . 0.0 110.999 179.976 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -136.32 15.84 3.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.341 179.93 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.3 mp -84.1 -60.51 2.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.454 1.096 . . . . 0.0 109.32 -179.993 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.1 m -56.97 -33.35 66.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 110.435 179.957 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.4 mt -63.41 -45.76 97.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -179.988 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.77 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -67.16 -25.35 66.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 -179.964 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -75.31 -58.12 3.48 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.563 1.165 . . . . 0.0 110.323 179.963 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 15.0 t-80 -54.95 -19.39 6.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.472 1.107 . . . . 0.0 109.58 179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . 0.665 HG22 ' OG1' ' A' ' 192' ' ' THR . 91.5 m -85.13 -22.37 28.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.398 179.947 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.931 HG22 ' HG2' ' A' ' 194' ' ' LYS . 56.1 t -65.36 -11.93 12.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.967 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 3.0 m -78.29 -45.39 22.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.582 1.177 . . . . 0.0 110.412 -179.965 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 8.9 t -101.78 -2.98 28.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.564 1.165 . . . . 0.0 110.419 179.966 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.665 ' OG1' HG22 ' A' ' 188' ' ' THR . 18.8 m -113.17 -19.69 11.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.14 . . . . 0.0 110.405 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER 37.73 47.19 0.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.417 -179.968 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.931 ' HG2' HG22 ' A' ' 189' ' ' VAL . 0.1 OUTLIER -70.99 -17.56 62.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.33 179.99 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 O-C-N 124.565 1.166 . . . . 0.0 111.02 -179.969 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . 0.646 ' C ' HD12 ' A' ' 182' ' ' ILE . 33.1 t-20 -175.1 90.8 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.604 1.19 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . 0.646 HD12 ' C ' ' A' ' 181' ' ' ASN . 2.1 mp -154.75 -45.52 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.315 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -103.94 -13.82 16.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.479 1.112 . . . . 0.0 110.425 179.957 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 4.2 mp -72.41 -48.86 45.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.658 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -65.99 -24.85 66.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.564 1.165 . . . . 0.0 109.308 -179.98 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.07 -57.04 4.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 110.336 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 5.5 t-80 -58.77 -17.2 21.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.522 1.139 . . . . 0.0 109.589 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 92.1 m -85.05 -20.88 29.74 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.418 179.995 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.658 HG23 ' O ' ' A' ' 185' ' ' LYS . 25.1 t -71.1 -10.84 14.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.941 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 55.3 m -68.96 -65.23 0.73 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.4 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . 0.491 ' O ' HG23 ' A' ' 191' ' ' THR . 10.3 t -87.61 48.66 1.68 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 110.402 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.595 ' O ' HG22 ' A' ' 193' ' ' THR . 0.8 OUTLIER -172.47 -38.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.541 1.151 . . . . 0.0 110.46 -179.999 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.595 HG22 ' O ' ' A' ' 192' ' ' THR . 7.0 t 47.42 48.55 16.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 0.0 110.426 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.419 ' H ' HG22 ' A' ' 192' ' ' THR . 0.4 OUTLIER -54.83 91.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 -179.954 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . 0.425 ' N ' ' O ' ' A' ' 193' ' ' THR . . . . . . . . 0 CA--C 1.531 1.045 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 179.982 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . 0.593 ' O ' HG12 ' A' ' 180' ' ' VAL . 54.8 t . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . 0.635 ' C ' HD12 ' A' ' 182' ' ' ILE . 35.6 t30 -175.11 90.84 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.998 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . 0.635 HD12 ' C ' ' A' ' 181' ' ' ASN . 2.0 mp -154.79 -45.52 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.421 1.076 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -103.8 -13.95 16.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.124 . . . . 0.0 110.387 -179.958 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 5.3 mt -69.29 -47.94 70.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.311 -179.97 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.825 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.7 OUTLIER -66.85 -24.89 66.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.263 179.996 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.04 -57.74 3.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 110.302 -179.985 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 51.1 t60 -56.61 -19.16 14.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 109.658 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.9 m -85.19 -21.1 29.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 110.429 179.983 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.825 HG23 ' O ' ' A' ' 185' ' ' LYS . 55.7 t -68.31 -10.41 12.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.34 179.967 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 3.2 m -73.73 -59.23 2.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.485 1.115 . . . . 0.0 110.429 179.961 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . 0.4 ' O ' HG23 ' A' ' 191' ' ' THR . 9.4 t -91.61 48.19 1.44 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.108 . . . . 0.0 110.441 179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.534 ' O ' HG22 ' A' ' 193' ' ' THR . 0.8 OUTLIER -174.25 -37.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.575 1.172 . . . . 0.0 110.387 -179.989 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.534 HG22 ' O ' ' A' ' 192' ' ' THR . 4.6 t 46.81 54.56 8.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.577 1.173 . . . . 0.0 110.432 179.952 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 8.4 tttp -61.69 141.9 57.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 -179.968 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.004 0 O-C-N 124.476 1.11 . . . . 0.0 110.99 -179.949 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.37 -0.604 . . . . 0.0 109.37 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 24.0 p30 -143.07 19.45 1.94 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.093 . . . . 0.0 109.312 179.997 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.7 mp -83.25 -54.07 10.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.982 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.5 m -59.0 -41.56 87.99 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.583 1.177 . . . . 0.0 110.355 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 3.5 mp -62.68 -46.32 96.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.435 1.084 . . . . 0.0 109.289 179.994 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.734 ' O ' HG23 ' A' ' 189' ' ' VAL . 2.7 tptm -66.49 -25.02 66.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.565 1.166 . . . . 0.0 109.326 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.03 -57.15 4.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.414 1.071 . . . . 0.0 110.308 -179.991 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 15.4 t60 -59.07 -17.66 27.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 109.576 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 97.3 m -85.08 -20.73 29.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.44 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.734 HG23 ' O ' ' A' ' 185' ' ' LYS . 35.9 t -70.84 -10.96 14.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 0.0 109.263 -179.975 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.0 m -70.04 -63.54 1.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.142 . . . . 0.0 110.454 179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 7.5 t -86.92 46.77 1.41 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.43 1.081 . . . . 0.0 110.466 179.924 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -170.31 -39.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.415 -179.958 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.419 ' N ' ' O ' ' A' ' 189' ' ' VAL . 0.2 OUTLIER 52.09 52.22 14.81 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.381 180.0 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -61.25 95.22 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.478 1.111 . . . . 0.0 109.341 179.996 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.942 0 O-C-N 124.522 1.139 . . . . 0.0 111.008 179.993 . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.244 -0.65 . . . . 0.0 109.244 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 12.1 t-20 -128.61 11.23 6.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 0.0 109.275 -179.951 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.5 mp -84.98 -53.22 11.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.318 -179.99 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.2 m -80.28 -33.09 38.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.526 1.141 . . . . 0.0 110.375 -179.975 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 44.1 mm -61.22 -46.19 97.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.14 . . . . 0.0 109.254 -179.966 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.666 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -66.92 -24.98 66.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.159 . . . . 0.0 109.282 -179.979 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.06 -57.24 4.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 4.1 t60 -58.23 -17.42 19.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.116 . . . . 0.0 109.561 179.985 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 94.7 m -85.03 -20.67 30.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 110.435 179.999 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.666 HG23 ' O ' ' A' ' 185' ' ' LYS . 30.3 t -71.51 -10.92 14.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.306 179.972 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 17.8 m -70.03 -63.35 1.1 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.507 1.129 . . . . 0.0 110.42 179.995 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . 0.425 ' O ' HG23 ' A' ' 191' ' ' THR . 9.3 t -86.98 46.76 1.41 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.158 . . . . 0.0 110.381 -179.961 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -170.27 -39.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.406 179.95 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.413 ' N ' ' O ' ' A' ' 189' ' ' VAL . 0.2 OUTLIER 52.24 52.02 15.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.489 1.118 . . . . 0.0 110.384 179.973 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 8.0 tttt -61.13 106.36 0.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 109.249 179.991 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.511 1.132 . . . . 0.0 110.999 179.977 . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 5.5 m . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 13.6 t-20 -174.85 35.82 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.493 1.121 . . . . 0.0 109.253 179.986 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 3.0 mp -85.02 -51.61 13.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.089 . . . . 0.0 109.289 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 11.4 m -66.85 -45.96 76.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.588 1.18 . . . . 0.0 110.41 -179.992 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.4 mp -52.24 -50.53 36.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.534 1.146 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.706 ' O ' HG23 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -61.24 -27.08 68.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 179.993 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -56.69 4.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.569 1.168 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 187' ' ' HIS . 7.1 t60 -55.06 -19.27 6.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.394 1.059 . . . . 0.0 109.575 -179.961 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 95.0 m -85.19 -21.69 29.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 110.433 179.992 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.976 HG22 ' HG2' ' A' ' 194' ' ' LYS . 55.4 t -67.14 -10.39 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.29 179.989 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.0 m -82.1 -47.34 12.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 0.0 110.355 -179.96 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 5.7 t -97.35 44.81 1.04 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.616 1.198 . . . . 0.0 110.395 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.576 ' C ' HG23 ' A' ' 193' ' ' THR . 0.9 OUTLIER -173.82 -37.9 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.484 1.115 . . . . 0.0 110.356 179.995 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.576 HG23 ' C ' ' A' ' 192' ' ' THR . 1.2 p 60.69 46.18 9.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 110.413 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.976 ' HG2' HG22 ' A' ' 189' ' ' VAL . 1.6 pttt -58.61 145.14 40.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 109.269 -179.929 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 O-C-N 124.458 1.099 . . . . 0.0 111.044 179.987 . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . 0.436 ' O ' HG23 ' A' ' 180' ' ' VAL . 30.5 m . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . 0.708 ' HA ' HD13 ' A' ' 184' ' ' ILE . 13.3 p-10 -156.84 28.45 0.32 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . 0.774 HG22 ' N ' ' A' ' 183' ' ' THR . 1.3 mm -71.64 -85.68 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 109.326 179.986 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . 0.774 ' N ' HG22 ' A' ' 182' ' ' ILE . 0.9 OUTLIER -53.85 -20.76 6.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.397 -179.978 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . 0.708 HD13 ' HA ' ' A' ' 181' ' ' ASN . 2.8 mp -65.29 -65.27 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.457 1.098 . . . . 0.0 109.276 179.997 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.25 -29.7 4.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 109.325 179.983 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.99 -52.52 10.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 110.284 -179.985 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 11.5 t-160 -56.58 -18.39 11.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.649 179.976 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 53.9 m -82.62 -20.68 35.88 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.434 -179.993 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.442 HG13 ' O ' ' A' ' 194' ' ' LYS . 21.1 t -75.0 -31.88 25.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 -179.933 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 7.4 m -61.55 -54.46 42.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.514 1.134 . . . . 0.0 110.45 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 6.9 t -69.06 -41.32 77.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.122 . . . . 0.0 110.458 179.899 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 193' ' ' THR . 87.7 m -81.48 4.98 19.16 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.415 179.967 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.407 ' C ' ' O ' ' A' ' 192' ' ' THR . 0.7 OUTLIER 37.65 49.27 1.03 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.369 179.955 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.442 ' O ' HG13 ' A' ' 189' ' ' VAL . 0.1 OUTLIER -86.06 71.38 10.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 179.988 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.517 1.135 . . . . 0.0 111.102 -179.918 . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 39.1 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 20.4 t30 -138.47 15.86 2.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.318 -179.96 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.3 mp -84.7 -48.74 16.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 109.323 179.991 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.0 m -58.1 -40.67 81.77 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.555 1.159 . . . . 0.0 110.386 -179.976 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 2.8 mp -61.88 -46.96 95.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.96 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.609 ' O ' HG23 ' A' ' 189' ' ' VAL . 13.7 tttt -66.05 -24.98 66.84 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.965 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.83 -55.92 5.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 110.289 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 14.8 t-80 -62.93 -16.37 58.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 0.0 109.6 -179.994 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 99.9 m -85.13 -20.75 29.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.496 1.122 . . . . 0.0 110.383 -179.966 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.609 HG23 ' O ' ' A' ' 185' ' ' LYS . 8.4 t -70.76 -11.76 15.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 109.363 179.976 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 7.6 m -69.68 -62.48 1.36 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 110.398 -179.985 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . 0.506 ' O ' HG23 ' A' ' 191' ' ' THR . 12.6 t -87.74 47.27 1.48 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.407 179.988 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -170.77 -39.23 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.542 1.151 . . . . 0.0 110.441 -179.998 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . 0.424 ' N ' ' O ' ' A' ' 189' ' ' VAL . 0.2 OUTLIER 57.75 49.18 12.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.388 179.952 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . 0.421 ' CG ' HG22 ' A' ' 189' ' ' VAL . 0.0 OUTLIER -41.19 -35.91 0.67 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.348 179.972 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.567 1.167 . . . . 0.0 111.05 179.981 . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . . . . . . . . . 34.8 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 16.1 t30 -132.18 14.98 4.65 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.3 -179.984 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 1.9 mp -85.0 -46.32 17.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.415 1.072 . . . . 0.0 109.281 -179.987 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 2.4 m -62.47 -44.32 96.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 0.0 110.468 179.95 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . 0.427 HD12 ' H ' ' A' ' 184' ' ' ILE . 3.9 mp -59.46 -46.82 92.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.311 179.979 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . 0.42 ' O ' HG23 ' A' ' 189' ' ' VAL . 7.8 ttpt -65.58 -25.39 67.39 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.512 1.133 . . . . 0.0 109.35 179.933 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -75.1 -56.9 4.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 110.224 -179.924 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 8.9 m-70 -57.74 -17.67 16.82 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.108 . . . . 0.0 109.612 -179.995 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 90.4 m -82.8 -20.58 35.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 110.409 -179.997 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . 0.42 HG23 ' O ' ' A' ' 185' ' ' LYS . 13.6 t -75.03 -11.98 14.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.46 1.1 . . . . 0.0 109.27 -179.985 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 35.0 m -65.92 -65.45 0.67 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . 0.627 ' O ' HG23 ' A' ' 191' ' ' THR . 10.4 t -85.22 45.91 1.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.361 -179.95 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -163.87 -41.21 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.426 1.079 . . . . 0.0 110.392 179.928 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER 59.67 49.01 8.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.565 1.166 . . . . 0.0 110.371 179.942 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.26 -34.18 77.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.942 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.508 1.13 . . . . 0.0 110.978 -179.98 . . . . . . . . 0 0 . 1 . 030 nuclear nobuild full ' A' A ' 180' ' ' VAL . . . . . 0.534 ' O ' HG12 ' A' ' 180' ' ' VAL . 33.3 t . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 181' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 -137.24 16.86 2.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.952 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 182' ' ' ILE . . . . . . . . . . . . . 2.1 mp -83.2 -49.97 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.129 . . . . 0.0 109.33 -179.995 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 183' ' ' THR . . . . . . . . . . . . . 1.1 m -59.64 -38.2 80.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.416 179.991 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 184' ' ' ILE . . . . . . . . . . . . . 1.3 mp -59.65 -51.16 75.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 -179.951 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 185' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.22 -26.45 67.75 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.234 -179.928 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 186' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -74.98 -55.68 5.51 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.485 1.116 . . . . 0.0 110.247 -179.975 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 187' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -60.27 -15.44 25.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.57 1.169 . . . . 0.0 109.642 179.959 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 188' ' ' THR . . . . . . . . . . . . . 90.3 m -84.32 -20.49 31.98 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.516 1.135 . . . . 0.0 110.364 -179.945 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 189' ' ' VAL . . . . . . . . . . . . . 3.8 t -74.95 -12.65 15.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 179.975 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 190' ' ' THR . . . . . . . . . . . . . 5.9 m -65.27 -65.98 0.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 110.434 179.926 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 191' ' ' THR . . . . . . . . . . . . . 9.6 t -84.76 46.45 1.26 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.438 1.086 . . . . 0.0 110.473 179.985 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 192' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -164.25 -41.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.552 1.158 . . . . 0.0 110.43 -179.968 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 193' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER 59.65 49.41 8.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.475 -179.951 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 194' ' ' LYS . . . . . . . . . . . . . 23.7 tttp -59.97 136.04 57.89 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 0.0 109.317 -180.0 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 195' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.49 1.119 . . . . 0.0 111.025 -179.969 . . . . . . . . 0 0 . 1 stop_ save_