data_2b19_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 2b19 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 57.9 t -63.65 -24.47 35.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.27 58.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -74.97 -24.45 58.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.33 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -75.01 -24.14 58.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.5 mtpt -75.06 -23.92 58.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.01 -24.44 58.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -75.1 -25.61 58.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.2 m-85 -75.03 -21.83 58.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.506 1.129 . . . . 0.0 111.025 179.962 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.634 -0.506 . . . . 0.0 109.634 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.425 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 44.5 mttm -65.0 -18.62 65.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.346 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.0 ptm180 -80.7 -18.25 48.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 110.281 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.02 -22.3 59.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.608 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.425 ' CG ' ' O ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -73.58 -24.73 60.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 4.8 m -75.06 -25.53 58.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.1 . . . . 0.0 110.38 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -75.0 -21.34 59.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 t -74.34 -22.45 59.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.994 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -74.88 -16.85 60.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 73.2 t -67.25 -20.91 27.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.25 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -70.12 -17.45 73.88 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.525 1.141 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.6 -21.38 62.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.2 ttm . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 110.973 179.987 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 41.2 mm-40 . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 57.3 t -66.82 -24.33 32.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.165 . . . . 0.0 109.359 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.35 58.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 5.8 tp -74.94 -24.49 58.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mm? -75.05 -24.12 58.21 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.557 1.16 . . . . 0.0 109.309 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 8.3 mttp -74.98 -23.96 58.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.01 -24.43 58.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -75.06 -25.56 58.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.3 m-85 -75.11 -21.9 58.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 110.985 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 O-C-N 124.586 1.178 . . . . 0.0 111.054 179.97 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.644 -0.502 . . . . 0.0 109.644 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.1 mmtm -70.52 -19.0 62.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.77 -18.28 65.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.353 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 22.7 t-80 -72.31 -16.83 61.9 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 109.676 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 24.3 tttt -71.16 -23.44 62.06 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 16.6 p -74.95 -27.02 60.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.135 . . . . 0.0 110.408 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.07 -20.61 59.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.609 1.193 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -61.52 -21.14 63.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.997 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 17.4 m-85 -73.45 -3.83 29.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 111.046 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.9 p -58.5 -18.72 12.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.253 -179.929 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.62 -13.12 73.64 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.94 15.82 9.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.777 . . . . 0.0 109.308 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 110.981 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 47.5 mm-40 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.245 -0.279 . . . . 0.0 110.245 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.8 m -58.86 -25.08 28.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.93 58.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.1 -24.42 58.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.102 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.1 tp -75.05 -24.1 58.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.299 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -75.03 -23.95 58.23 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.98 -24.49 58.44 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.565 1.166 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.4 mp -74.95 -25.75 59.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.575 1.172 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.9 m-85 -75.02 -21.72 58.9 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.536 1.148 . . . . 0.0 111.034 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.505 1.128 . . . . 0.0 110.967 -179.985 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 26.9 m170 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.652 -0.499 . . . . 0.0 109.652 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.5 tptt -70.25 -21.8 62.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.372 1.045 . . . . 0.0 109.279 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.67 -21.43 32.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.554 1.159 . . . . 0.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 6.1 t60 -66.23 -14.78 62.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.181 . . . . 0.0 109.644 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.24 -24.63 40.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 179.913 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 1.2 t -75.08 -25.2 58.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.442 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -75.13 -22.69 58.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -62.76 -13.16 29.58 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.496 1.122 . . . . 0.0 109.99 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 6.1 p90 -54.97 -20.04 8.15 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.461 1.101 . . . . 0.0 111.077 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.427 ' O ' ' CG ' ' A' ' 36' ' ' MET . 9.6 p -58.2 -22.22 19.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.428 1.08 . . . . 0.0 109.254 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.89 -17.63 62.95 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.551 1.157 . . . . 0.0 110.963 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 4.9 mp -74.48 -22.84 58.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 0.774 . . . . 0.0 109.358 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' MET . . . . . 0.427 ' CG ' ' O ' ' A' ' 33' ' ' VAL . 1.2 ptm . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.936 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.286 -0.265 . . . . 0.0 110.286 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.9 p -74.67 -24.39 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.13 58.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 109.356 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -75.05 -24.47 58.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.97 -24.26 58.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.579 1.174 . . . . 0.0 109.327 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.07 -23.68 58.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.13 -24.56 58.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 109.234 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.1 mp -75.11 -25.43 58.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.21 -21.71 58.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.436 1.085 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 O-C-N 124.485 1.116 . . . . 0.0 110.971 -179.994 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 3.9 m80 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.581 -0.526 . . . . 0.0 109.581 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.4 tttt -75.41 -22.31 57.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.11 -17.55 46.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.571 1.169 . . . . 0.0 110.301 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -61.91 -23.18 66.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.115 . . . . 0.0 109.56 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.6 tmtt? -67.83 -24.73 65.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 -179.917 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 1.3 t -75.06 -25.42 58.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.358 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -75.06 -21.28 59.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.404 1.065 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.3 t -58.49 -19.8 40.23 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.983 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -55.08 -18.06 4.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 111.033 179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 8.8 p -63.72 -17.35 20.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.49 -16.88 79.84 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 1.3 tt -84.37 -21.18 30.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 0.742 . . . . 0.0 109.33 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 24.8 ttp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.974 -179.975 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 9.5 pt20 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 12.6 m -59.17 -24.9 28.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.48 1.113 . . . . 0.0 109.308 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.67 58.17 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.546 1.154 . . . . 0.0 109.273 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -24.39 58.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.45 ' HA ' ' CD1' ' A' ' 16' ' ' LEU . 3.6 tt -74.99 -24.22 58.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 109.28 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 3.0 tmtm? -74.95 -23.96 58.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.306 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.0 -24.47 58.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.344 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.45 ' CD1' ' HA ' ' A' ' 13' ' ' LEU . 1.2 mt -75.08 -25.57 58.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -21.77 58.65 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 -179.967 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.582 -0.525 . . . . 0.0 109.582 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.8 tttp -71.24 -15.83 62.46 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.427 1.079 . . . . 0.0 109.281 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.3 ptt180 -70.55 -19.28 62.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.393 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . 0.405 ' CD2' ' O ' ' A' ' 27' ' ' HIS . 22.7 t-160 -62.14 -18.68 61.61 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.538 1.148 . . . . 0.0 109.541 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.33 -24.83 62.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.504 1.128 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.598 ' O ' ' CD1' ' A' ' 32' ' ' PHE . 4.3 m -75.09 -25.43 58.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 110.407 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -74.94 -21.32 59.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.082 . . . . 0.0 109.322 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -65.41 -18.77 65.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . 0.598 ' CD1' ' O ' ' A' ' 29' ' ' THR . 0.2 OUTLIER -62.77 -12.4 23.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 111.018 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.3 p -56.38 -20.67 10.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.283 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.47 -13.54 73.09 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.503 1.127 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 5.4 tp -83.47 -23.04 32.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.552 0.795 . . . . 0.0 109.304 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 1.7 ptt? . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 110.995 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.1 pp0? . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 10.1 t -59.54 -24.91 29.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 109.339 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.12 -24.78 58.07 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -24.44 58.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.6 tp -74.99 -24.14 58.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 22.9 mttm -75.03 -23.99 58.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.98 -24.34 58.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.342 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -75.07 -25.64 58.78 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.15 -21.83 58.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 -179.978 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.587 -0.523 . . . . 0.0 109.587 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.41 ' N ' ' HD3' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -64.98 -14.98 61.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 179.973 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.8 ppt_? -71.54 -12.11 61.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.553 1.158 . . . . 0.0 110.321 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -74.85 -20.02 59.92 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 109.546 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -67.71 -24.78 65.43 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.496 1.123 . . . . 0.0 109.378 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 15.2 m -75.06 -25.5 58.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 110.401 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.0 -21.31 59.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.345 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.15 -22.12 15.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 109.97 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -54.88 -20.06 7.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 111.037 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 8.5 p -58.74 -18.04 11.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.78 -11.99 75.74 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.462 1.101 . . . . 0.0 111.045 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.97 15.86 9.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 0.724 . . . . 0.0 109.336 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.2 ptp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 111.017 179.989 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 27.7 mm100 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 40.5 t -73.19 -24.28 20.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.229 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.12 58.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.07 -24.65 58.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.596 1.185 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.445 HD22 ' CD2' ' A' ' 16' ' ' LEU . 21.5 mt -75.15 -25.64 58.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.32 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 2.3 mttm -75.16 -19.78 59.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.339 179.9 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.06 -31.18 61.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.445 ' CD2' HD22 ' A' ' 13' ' ' LEU . 0.6 OUTLIER -75.13 -21.38 58.88 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.55 1.156 . . . . 0.0 109.347 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -20.57 59.27 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.445 1.091 . . . . 0.0 111.022 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.519 1.137 . . . . 0.0 111.016 179.964 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.625 -0.509 . . . . 0.0 109.625 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -65.92 -21.0 66.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 109.311 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 4.0 ppt_? -69.82 -22.03 63.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.096 . . . . 0.0 110.316 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -72.35 -20.73 61.42 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 0.0 109.615 179.934 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.3 ttpt -67.76 -24.69 65.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 109.327 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 21.4 m -75.11 -25.37 58.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 0.0 110.365 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 77.1 m-20 -74.99 -21.49 59.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.09 . . . . 0.0 109.317 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.27 -22.5 59.28 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.55 1.156 . . . . 0.0 110.002 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -74.79 -10.51 59.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.99 -179.915 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.1 t -73.81 -18.22 17.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -81.63 -15.03 76.82 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.476 1.11 . . . . 0.0 111.031 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.13 -21.02 62.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.2 mmm . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 m -59.22 -24.37 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.07 -27.82 60.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.26 -19.3 59.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -75.09 -27.85 60.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . 0.471 ' CD ' ' C ' ' A' ' 14' ' ' LYS . 0.0 OUTLIER -75.11 -24.87 58.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.271 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.53 -24.24 60.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 38.4 mt -75.09 -25.59 58.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.394 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.27 -21.67 58.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.965 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.976 0 O-C-N 124.558 1.161 . . . . 0.0 110.992 179.988 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 14.7 m-70 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.603 -0.517 . . . . 0.0 109.603 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.82 -15.9 61.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . 0.47 ' O ' ' CG2' ' A' ' 29' ' ' THR . 8.1 ptm180 -68.49 -22.23 64.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.162 . . . . 0.0 110.311 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -56.49 -21.05 23.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.615 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.69 -24.79 64.54 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.536 1.148 . . . . 0.0 109.289 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.47 ' CG2' ' O ' ' A' ' 26' ' ' ARG . 6.4 t -75.06 -25.36 58.59 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 110.408 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . 0.412 ' O ' ' CG1' ' A' ' 33' ' ' VAL . 0.3 OUTLIER -75.07 -21.34 59.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 59.4 m -58.96 -22.36 60.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.563 1.164 . . . . 0.0 109.985 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 20.8 m-85 -71.55 -6.29 39.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 111.017 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . 0.412 ' CG1' ' O ' ' A' ' 30' ' ' ASP . 9.0 p -69.54 -18.34 22.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.97 -15.22 64.62 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.441 1.088 . . . . 0.0 111.017 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.06 -20.49 60.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 26.1 mm100 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.2 m -59.03 -25.03 28.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 109.274 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -25.21 58.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.0 -24.69 58.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.374 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.405 ' HA ' ' CD1' ' A' ' 16' ' ' LEU . 0.9 OUTLIER -74.8 -24.37 58.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.03 -23.49 58.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.91 -25.2 58.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.234 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.405 ' CD1' ' HA ' ' A' ' 13' ' ' LEU . 1.1 mt -75.02 -25.07 58.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -75.05 -21.73 58.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 111.005 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.027 0 O-C-N 124.528 1.143 . . . . 0.0 111.035 -179.998 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.633 -0.506 . . . . 0.0 109.633 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.9 mtmp? -67.81 -17.83 64.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.253 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -83.81 -12.98 54.87 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.564 1.165 . . . . 0.0 110.323 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 16.6 t-80 -74.14 -18.92 60.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.383 1.052 . . . . 0.0 109.573 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.88 -24.87 65.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 2.9 m -75.03 -25.43 58.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.437 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 14.7 t70 -74.98 -21.33 59.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.336 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 61.3 m -58.29 -22.43 52.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.938 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -54.98 -21.03 10.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 3.6 p -72.3 -19.11 19.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -70.23 -16.18 72.98 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.518 1.137 . . . . 0.0 111.004 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 2.1 tt -75.1 -19.96 59.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 0.774 . . . . 0.0 109.321 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.5 tmm? . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.574 1.171 . . . . 0.0 111.038 179.939 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 50.6 t -72.36 -24.36 22.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.09 58.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -24.42 58.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.369 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.01 -24.07 58.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.374 179.878 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -74.97 -23.99 58.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 0.0 109.286 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.04 -24.44 58.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.125 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -75.14 -25.57 58.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -75.09 -21.82 58.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.402 1.064 . . . . 0.0 110.935 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.53 1.143 . . . . 0.0 111.057 179.954 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.617 -0.512 . . . . 0.0 109.617 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.87 -21.67 60.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.424 1.078 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -69.85 -19.93 63.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.433 1.083 . . . . 0.0 110.34 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -69.84 -23.24 63.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.572 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.6 mtpt -65.95 -24.72 66.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.138 . . . . 0.0 109.265 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 32.4 m -75.06 -25.44 58.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.45 1.094 . . . . 0.0 110.326 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -75.01 -21.38 59.14 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.66 -22.11 43.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.059 179.928 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -20.37 59.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 110.994 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 59.3 t -62.41 -18.91 21.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -80.42 -13.98 80.87 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.483 1.115 . . . . 0.0 110.963 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.23 -16.01 41.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.453 0.737 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.125 . . . . 0.0 111.047 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 54.9 t -74.18 -24.37 19.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.05 -24.23 58.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 109.307 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.9 tm? -75.06 -24.44 58.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.97 -24.13 58.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 6.9 mmmm -75.02 -23.89 58.26 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.359 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.32 58.16 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -75.04 -25.65 58.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -75.26 -21.73 58.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 111.003 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 179.967 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.614 -0.513 . . . . 0.0 109.614 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -18.1 64.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 3.7 ptm180 -65.4 -14.05 60.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.408 1.067 . . . . 0.0 110.273 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.35 -14.84 60.93 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.17 . . . . 0.0 109.607 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.15 -24.88 60.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 2.5 m -74.95 -25.68 59.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.442 1.089 . . . . 0.0 110.394 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -74.98 -21.21 59.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.355 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.66 -13.23 29.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -59.41 -14.58 12.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 110.975 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 16.9 m -55.07 -22.47 10.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.97 -14.99 64.29 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.526 1.141 . . . . 0.0 111.008 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.52 -15.95 62.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 0.768 . . . . 0.0 109.215 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 16.4 tmm? . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.416 1.072 . . . . 0.0 110.987 -179.979 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 46.2 mm-40 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.6 m -60.03 -24.87 31.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.13 -24.73 58.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 2.6 tm? -74.94 -24.51 58.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -75.05 -24.11 58.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.2 tmtt? -75.1 -23.89 58.03 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.166 . . . . 0.0 109.24 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.32 58.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 4.3 mt -75.13 -25.53 58.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -75.27 -21.76 58.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.998 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.515 1.134 . . . . 0.0 110.976 179.997 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.609 -0.515 . . . . 0.0 109.609 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.19 -16.6 60.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.451 1.094 . . . . 0.0 109.321 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 28.8 ptt180 -65.25 -22.11 66.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 110.365 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 5.9 p-80 -58.95 -20.73 54.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.592 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.88 -24.8 62.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.244 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 87.4 m -74.99 -25.42 58.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -75.1 -21.22 59.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.59 -14.42 30.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.14 . . . . 0.0 110.005 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -63.6 -11.38 24.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 11.5 t -55.71 -22.39 12.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -75.85 -16.88 80.37 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.482 1.114 . . . . 0.0 110.963 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.97 15.86 9.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.432 0.725 . . . . 0.0 109.337 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 7.5 ptt? . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.971 -179.975 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 37.3 t -67.14 -24.61 32.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.0 -24.28 58.39 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.552 1.157 . . . . 0.0 109.265 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 8.3 tt -75.08 -24.42 58.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.423 1.077 . . . . 0.0 109.291 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.45 ' HA ' ' CD1' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -75.1 -24.07 58.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.288 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.11 -23.73 57.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.568 1.168 . . . . 0.0 109.341 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.67 58.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.45 ' CD1' ' HA ' ' A' ' 13' ' ' LEU . 1.2 mt -74.98 -25.47 58.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.464 1.102 . . . . 0.0 109.349 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.15 -21.88 58.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.409 1.068 . . . . 0.0 111.047 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.49 1.119 . . . . 0.0 110.951 -179.964 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.621 -0.511 . . . . 0.0 109.621 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.79 -21.92 29.75 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.415 1.072 . . . . 0.0 109.321 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 -65.03 -17.54 64.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.401 1.063 . . . . 0.0 110.335 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 2.2 t60 -68.52 -20.04 64.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.585 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.4 -24.8 60.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.367 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 5.5 m -75.1 -25.37 58.45 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.506 1.129 . . . . 0.0 110.353 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -75.09 -21.27 59.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.9 t -72.54 -22.33 61.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 109.97 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 32' ' ' PHE . 0.1 OUTLIER -75.13 -20.44 59.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.443 1.089 . . . . 0.0 110.986 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.3 t -65.67 -18.42 23.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.445 1.09 . . . . 0.0 109.261 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.99 -15.12 81.55 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.445 1.091 . . . . 0.0 110.958 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -86.68 -19.44 29.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.245 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.977 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.278 -0.267 . . . . 0.0 110.278 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.81 -24.69 36.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.38 58.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -24.44 58.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.02 -24.14 58.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.98 -24.0 58.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.95 -24.41 58.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.3 mp -75.05 -25.74 58.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.258 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.09 -21.79 58.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 110.974 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.997 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 m170 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.589 -0.523 . . . . 0.0 109.589 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.81 -16.83 43.17 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.457 1.098 . . . . 0.0 109.354 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -81.03 -18.41 46.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 110.324 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -62.1 -19.59 63.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.617 179.896 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -24.94 64.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 78.8 m -75.12 -25.23 58.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 110.384 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -75.04 -21.38 59.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.14 . . . . 0.0 109.329 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.02 -19.04 16.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 110.043 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . 0.552 ' CD1' ' C ' ' A' ' 32' ' ' PHE . 0.0 OUTLIER -75.16 -13.01 60.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 111.006 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 24.4 t -66.48 -17.47 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.31 -11.4 85.55 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.471 1.107 . . . . 0.0 110.954 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 3.9 tp -70.1 -17.12 63.21 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.574 0.808 . . . . 0.0 109.241 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 111.088 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.247 -0.279 . . . . 0.0 110.247 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.1 p -61.15 -24.98 34.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.45 58.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 2.0 tp -75.07 -24.39 58.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.467 HD12 ' CD2' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -70.98 -31.6 68.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.29 -17.05 60.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.21 -33.76 72.09 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.467 ' CD2' HD12 ' A' ' 13' ' ' LEU . 0.9 OUTLIER -75.06 -25.69 58.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.145 . . . . 0.0 109.361 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.22 -20.05 59.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 111.009 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 179.968 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 t-160 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.577 -0.527 . . . . 0.0 109.577 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.0 mmtm -67.77 -23.01 65.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -83.08 -19.12 37.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 110.362 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 3.1 t60 -58.43 -21.8 52.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 0.0 109.651 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.8 pttm -66.16 -24.8 66.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 17.3 m -75.12 -25.39 58.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.373 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.04 -21.27 59.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 56.2 m -60.5 -21.66 62.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.018 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 22.9 m-85 -69.99 -20.96 63.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 111.019 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 59.1 t -74.84 -16.64 16.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -82.38 -16.14 72.15 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.522 1.139 . . . . 0.0 110.976 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 11.3 mt -76.53 -21.75 55.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 0.786 . . . . 0.0 109.363 179.915 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 31.3 mtt . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 0.0 111.051 179.894 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.412 ' NE2' ' HA ' ' A' ' 10' ' ' VAL . 2.2 pp0? . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.265 -0.272 . . . . 0.0 110.265 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.412 ' HA ' ' NE2' ' A' ' 9' ' ' GLN . 11.2 p -61.79 -24.52 34.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.347 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.03 -24.62 58.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.264 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.98 -24.65 58.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.444 HD11 ' CD2' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -75.03 -25.86 59.06 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 19.6 mmtt -75.16 -19.57 59.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.03 -31.41 61.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 109.264 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.444 ' CD2' HD11 ' A' ' 13' ' ' LEU . 0.6 OUTLIER -75.07 -22.84 58.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.344 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.13 -20.44 59.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 179.939 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 3.6 t-80 . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.594 -0.521 . . . . 0.0 109.594 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.14 -21.14 66.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.589 1.181 . . . . 0.0 109.333 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.01 -20.75 44.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -74.79 -21.27 59.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.445 1.091 . . . . 0.0 109.527 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -85.14 -23.38 28.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.272 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 33.6 m -61.19 -38.14 85.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.521 1.138 . . . . 0.0 110.416 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.54 -24.33 56.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.5 -21.37 25.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.961 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -56.42 -18.49 11.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.968 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 65.1 t -68.8 -20.12 24.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.34 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -81.37 -17.27 71.77 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.513 1.133 . . . . 0.0 111.068 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 8.5 tp -80.24 -21.98 42.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 0.768 . . . . 0.0 109.341 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 111.006 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.7 p -59.44 -25.3 30.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.284 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.08 -25.09 58.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.556 1.16 . . . . 0.0 109.274 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -75.09 -24.5 58.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.495 1.122 . . . . 0.0 109.225 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.4 tp -74.98 -24.14 58.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.293 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 11.2 mmtp -75.04 -23.98 58.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.247 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.41 58.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.574 1.171 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.3 mp -75.08 -25.64 58.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.13 -21.82 58.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 0.0 111.012 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.141 . . . . 0.0 111.031 179.964 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.574 -0.528 . . . . 0.0 109.574 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.65 -18.04 64.81 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.484 1.115 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 30.0 ptt180 -65.22 -14.55 60.94 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.431 1.082 . . . . 0.0 110.264 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 4.7 t60 -74.59 -18.83 60.51 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.525 1.141 . . . . 0.0 109.565 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.4 tmtt? -67.11 -24.82 65.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.584 1.177 . . . . 0.0 109.361 179.92 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 29.8 p -75.06 -25.45 58.66 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 47.3 m-20 -75.02 -21.38 59.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 109.248 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.7 t -74.22 -22.49 59.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.447 1.092 . . . . 0.0 109.994 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.11 -20.8 59.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.99 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 53.6 t -74.77 -17.09 16.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -71.45 -17.68 76.42 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.507 1.129 . . . . 0.0 111.032 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.429 ' O ' ' CD1' ' A' ' 35' ' ' LEU . 0.4 OUTLIER -90.04 15.87 9.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 0.785 . . . . 0.0 109.292 -179.94 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 48.8 t -61.89 -24.73 35.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.429 1.081 . . . . 0.0 109.319 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.1 -24.44 58.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.242 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 5.5 tt -75.03 -23.9 58.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.454 ' O ' ' CD2' ' A' ' 16' ' ' LEU . 1.1 tm? -74.27 -29.01 61.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.18 -16.22 60.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 109.355 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.14 -33.33 61.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.454 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.0 OUTLIER -75.18 -18.16 60.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.405 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -75.23 -21.6 58.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.916 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.527 1.142 . . . . 0.0 111.013 179.948 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.593 -0.521 . . . . 0.0 109.593 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.6 tttt -64.84 -16.02 62.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.566 1.167 . . . . 0.0 109.289 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -64.92 -13.34 56.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 110.302 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.02 -13.62 60.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.649 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.2 tttm -82.0 -25.09 35.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 1.5 t -75.1 -25.49 58.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 110.368 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -75.1 -21.3 58.99 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 51.9 m -57.15 -22.25 38.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.583 1.177 . . . . 0.0 110.037 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -55.01 -20.96 10.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 2.3 p -59.2 -22.44 22.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 109.254 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -67.27 -16.45 67.0 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 0.0 111.027 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.09 -21.83 56.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.2 mmm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 110.949 179.989 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 pp0? . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.7 p -66.45 -24.37 33.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.359 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.34 58.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.97 -24.97 58.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.01 -32.44 69.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.9 mttt -75.76 -13.17 60.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 109.326 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.11 -31.72 61.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.36 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.507 ' CD2' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -75.31 -26.53 58.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 109.307 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.437 ' N ' HD12 ' A' ' 16' ' ' LEU . 0.1 OUTLIER -75.17 -17.63 60.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 111.016 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 O-C-N 124.517 1.135 . . . . 0.0 111.007 179.967 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . 0.659 ' HD1' ' N ' ' A' ' 25' ' ' LYS . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.638 -0.504 . . . . 0.0 109.638 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 0.659 ' N ' ' HD1' ' A' ' 24' ' ' HIS . 0.0 OUTLIER -67.09 -19.97 65.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 0.0 109.355 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.72 -18.96 56.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.267 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 5.9 m80 -74.75 -13.79 60.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.566 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.0 -24.76 62.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.32 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 1.1 t -75.01 -25.61 58.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.395 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -75.06 -21.33 59.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.23 -17.54 12.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . 0.53 ' O ' ' CG ' ' A' ' 32' ' ' PHE . 0.3 OUTLIER -75.15 -1.33 22.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.1 p -65.74 -16.89 21.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.98 -11.83 75.6 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.483 1.115 . . . . 0.0 110.978 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.92 15.87 9.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 0.733 . . . . 0.0 109.268 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 32.3 ttp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.424 1.078 . . . . 0.0 110.958 -179.991 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.0 p -74.3 -24.16 18.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.12 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.34 58.05 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.07 -24.57 58.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.538 1.149 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 10.5 tt -75.06 -23.96 58.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.01 -24.07 58.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.12 -24.42 58.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.255 -179.926 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.8 mp -74.99 -25.61 58.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.334 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -75.24 -21.72 58.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 111.05 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 O-C-N 124.565 1.165 . . . . 0.0 111.028 179.977 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 t60 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.58 -0.526 . . . . 0.0 109.58 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.89 -23.33 28.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -85.08 -15.93 42.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.614 1.196 . . . . 0.0 110.251 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 -62.7 -20.79 65.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.582 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.8 mtmt -65.95 -25.03 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 16.4 m -75.09 -25.36 58.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.576 1.172 . . . . 0.0 110.364 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -74.99 -21.04 59.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.1 t -55.02 -19.18 6.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 109.967 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -67.24 -10.84 54.67 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.583 1.177 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 11.0 p -57.72 -22.45 18.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -74.25 -16.12 79.87 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.464 1.102 . . . . 0.0 111.045 179.911 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.419 ' O ' ' CD1' ' A' ' 35' ' ' LEU . 0.6 OUTLIER -73.53 -21.7 60.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 0.778 . . . . 0.0 109.323 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.69 -17.09 60.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 109.334 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.413 ' O ' ' CG1' ' A' ' 6' ' ' ILE . 1.5 m-20 -54.64 -20.43 8.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -74.0 -7.26 51.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.007 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 30.8 t -74.23 -22.43 59.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 109.974 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.413 ' CG1' ' O ' ' A' ' 3' ' ' ASP . 1.3 pp -74.98 -23.05 17.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -69.8 -23.01 63.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 110.26 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.24 -22.95 61.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.288 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.19 -23.22 64.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.325 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 57.9 t -63.65 -24.47 35.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.27 58.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -74.97 -24.45 58.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.33 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -75.01 -24.14 58.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.5 mtpt -75.06 -23.92 58.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.01 -24.44 58.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -75.1 -25.61 58.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.2 m-85 -75.03 -21.83 58.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -62.5 -17.72 57.44 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.506 1.129 . . . . 0.0 111.025 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 17.6 m-70 -70.75 -18.22 62.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 0.739 . . . . 0.0 109.626 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -74.65 -17.56 79.98 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.57 1.168 . . . . 0.0 110.969 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -68.2 -23.1 64.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 0.767 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 23.8 mt -70.38 -23.13 24.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.098 . . . . 0.0 109.274 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 7.8 t -81.18 -22.09 39.18 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.442 1.088 . . . . 0.0 109.983 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -85.0 -13.7 49.77 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.634 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.425 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 44.5 mttm -65.0 -18.62 65.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.346 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.0 ptm180 -80.7 -18.25 48.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 110.281 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.02 -22.3 59.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.608 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.425 ' CG ' ' O ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -73.58 -24.73 60.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 4.8 m -75.06 -25.53 58.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.1 . . . . 0.0 110.38 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -75.0 -21.34 59.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 t -74.34 -22.45 59.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.994 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -74.88 -16.85 60.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 73.2 t -67.25 -20.91 27.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.25 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -70.12 -17.45 73.88 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.525 1.141 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.6 -21.38 62.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.2 ttm . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 110.973 179.987 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.51 -19.66 64.95 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.534 1.146 . . . . 0.0 109.244 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 63.8 m-20 -74.97 -15.81 60.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.28 -179.883 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 59.0 p -57.01 -20.73 25.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.987 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.54 -18.75 65.55 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.457 1.098 . . . . 0.0 110.011 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.2 pp -73.58 -22.33 18.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 109.272 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 42.2 mt-10 -67.65 -10.52 52.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 110.317 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.96 -20.84 25.94 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 41.2 mm-40 -74.61 -23.22 58.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.599 1.187 . . . . 0.0 110.313 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 57.3 t -66.82 -24.33 32.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.165 . . . . 0.0 109.359 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.35 58.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 5.8 tp -74.94 -24.49 58.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mm? -75.05 -24.12 58.21 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.557 1.16 . . . . 0.0 109.309 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 8.3 mttp -74.98 -23.96 58.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.01 -24.43 58.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -75.06 -25.56 58.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.3 m-85 -75.11 -21.9 58.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 110.985 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.27 -17.47 52.69 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.586 1.178 . . . . 0.0 111.054 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.9 p-80 -72.83 -18.33 61.47 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.482 0.754 . . . . 0.0 109.6 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -84.5 -9.29 81.82 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.098 . . . . 0.0 111.002 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -75.15 -16.88 60.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 0.766 . . . . 0.0 110.274 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.7 pp -77.03 -17.96 14.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.56 1.162 . . . . 0.0 109.282 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -81.65 -19.1 42.43 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.546 1.154 . . . . 0.0 109.995 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -83.77 -16.18 45.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.644 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.1 mmtm -70.52 -19.0 62.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.77 -18.28 65.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.353 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 22.7 t-80 -72.31 -16.83 61.9 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 109.676 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 24.3 tttt -71.16 -23.44 62.06 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 16.6 p -74.95 -27.02 60.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.135 . . . . 0.0 110.408 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.07 -20.61 59.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.609 1.193 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -61.52 -21.14 63.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.997 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 17.4 m-85 -73.45 -3.83 29.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 111.046 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.9 p -58.5 -18.72 12.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.253 -179.929 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.62 -13.12 73.64 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.94 15.82 9.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.777 . . . . 0.0 109.308 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 110.981 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.07 -21.63 61.48 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -73.02 -18.29 61.36 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.345 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 41.8 m -60.58 -15.1 24.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.019 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.08 -22.33 27.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 0.0 110.003 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 4.1 tt -62.61 -17.97 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.483 ' O ' ' CG2' ' A' ' 10' ' ' VAL . 8.9 pt-20 -67.16 -11.41 57.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 110.271 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 10.7 mmtt -54.91 -21.29 11.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 47.5 mm-40 -64.5 -11.35 33.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.421 1.075 . . . . 0.0 110.245 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.483 ' CG2' ' O ' ' A' ' 7' ' ' GLU . 13.8 m -58.86 -25.08 28.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.93 58.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.1 -24.42 58.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.102 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.1 tp -75.05 -24.1 58.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.299 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -75.03 -23.95 58.23 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.98 -24.49 58.44 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.565 1.166 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.4 mp -74.95 -25.75 59.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.575 1.172 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.9 m-85 -75.02 -21.72 58.9 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.536 1.148 . . . . 0.0 111.034 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -59.63 -17.65 42.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.505 1.128 . . . . 0.0 110.967 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.2 p-80 -72.52 -15.53 61.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.428 0.722 . . . . 0.0 109.634 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -74.44 -17.6 79.81 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.511 1.132 . . . . 0.0 110.957 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -66.13 -15.82 63.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 0.738 . . . . 0.0 110.273 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -85.06 7.84 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.428 1.08 . . . . 0.0 109.267 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 86.5 p -84.99 -22.37 29.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 109.966 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 26.9 m170 -65.42 -22.18 66.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.652 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.5 tptt -70.25 -21.8 62.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.372 1.045 . . . . 0.0 109.279 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.67 -21.43 32.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.554 1.159 . . . . 0.0 110.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 6.1 t60 -66.23 -14.78 62.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.181 . . . . 0.0 109.644 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.24 -24.63 40.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 179.913 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 1.2 t -75.08 -25.2 58.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.442 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -75.13 -22.69 58.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -62.76 -13.16 29.58 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.496 1.122 . . . . 0.0 109.99 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 6.1 p90 -54.97 -20.04 8.15 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.461 1.101 . . . . 0.0 111.077 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.427 ' O ' ' CG ' ' A' ' 36' ' ' MET . 9.6 p -58.2 -22.22 19.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.428 1.08 . . . . 0.0 109.254 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.89 -17.63 62.95 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.551 1.157 . . . . 0.0 110.963 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 4.9 mp -74.48 -22.84 58.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 0.774 . . . . 0.0 109.358 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' MET . . . . . 0.427 ' CG ' ' O ' ' A' ' 33' ' ' VAL . 1.2 ptm . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.936 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.53 -16.32 62.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.622 1.201 . . . . 0.0 109.31 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 72.3 m-20 -62.76 -16.11 56.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 97.6 p -55.48 -21.76 17.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 109.983 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -58.83 -21.73 57.2 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.521 1.138 . . . . 0.0 109.955 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.9 tt -61.67 -19.6 21.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.465 ' O ' ' CG1' ' A' ' 10' ' ' VAL . 0.0 OUTLIER -64.41 -11.9 37.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 110.28 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.95 -20.5 66.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.327 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.81 -15.53 54.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.286 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.465 ' CG1' ' O ' ' A' ' 7' ' ' GLU . 9.9 p -74.67 -24.39 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.13 58.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 109.356 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -75.05 -24.47 58.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.97 -24.26 58.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.579 1.174 . . . . 0.0 109.327 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.07 -23.68 58.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.13 -24.56 58.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 109.234 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.1 mp -75.11 -25.43 58.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.21 -21.71 58.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.436 1.085 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -60.03 -14.86 33.56 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.485 1.116 . . . . 0.0 110.971 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.6 m170 -83.82 -20.41 33.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 0.75 . . . . 0.0 109.547 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -79.3 -16.15 78.82 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.607 1.192 . . . . 0.0 111.049 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -11.61 61.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 0.747 . . . . 0.0 110.314 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -82.08 -16.69 11.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.421 1.076 . . . . 0.0 109.365 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.8 -13.92 60.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 110.036 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 3.9 m80 -65.23 -17.51 64.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 109.581 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.4 tttt -75.41 -22.31 57.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.11 -17.55 46.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.571 1.169 . . . . 0.0 110.301 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -61.91 -23.18 66.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.115 . . . . 0.0 109.56 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.6 tmtt? -67.83 -24.73 65.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 -179.917 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 1.3 t -75.06 -25.42 58.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.358 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -75.06 -21.28 59.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.404 1.065 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.3 t -58.49 -19.8 40.23 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.983 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -55.08 -18.06 4.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 111.033 179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 8.8 p -63.72 -17.35 20.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.49 -16.88 79.84 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 1.3 tt -84.37 -21.18 30.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 0.742 . . . . 0.0 109.33 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 24.8 ttp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.974 -179.975 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.43 -18.72 62.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -72.4 -17.17 61.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.71 -17.3 61.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 110.008 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.42 -14.2 55.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.993 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.5 pp -71.99 -16.55 18.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -73.37 -6.05 43.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 110.349 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.0 -17.68 60.49 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.421 1.076 . . . . 0.0 109.314 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 9.5 pt20 -58.62 -16.62 16.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 110.323 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 12.6 m -59.17 -24.9 28.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.48 1.113 . . . . 0.0 109.308 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.67 58.17 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.546 1.154 . . . . 0.0 109.273 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -24.39 58.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.45 ' HA ' ' CD1' ' A' ' 16' ' ' LEU . 3.6 tt -74.99 -24.22 58.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 109.28 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 3.0 tmtm? -74.95 -23.96 58.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.306 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.0 -24.47 58.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.344 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.45 ' CD1' ' HA ' ' A' ' 13' ' ' LEU . 1.2 mt -75.08 -25.57 58.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -21.77 58.65 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -63.48 -15.61 57.38 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.8 m-70 -84.64 -13.65 50.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 0.776 . . . . 0.0 109.589 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -76.53 -14.47 82.41 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.525 1.141 . . . . 0.0 110.936 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 8.1 pt20 -71.2 -9.46 58.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 0.771 . . . . 0.0 110.315 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -78.15 -16.39 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 0.0 109.275 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 64.0 p -68.07 -11.39 58.94 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.471 1.107 . . . . 0.0 109.999 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -76.62 -13.57 60.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.582 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.8 tttp -71.24 -15.83 62.46 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.427 1.079 . . . . 0.0 109.281 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.3 ptt180 -70.55 -19.28 62.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.393 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . 0.405 ' CD2' ' O ' ' A' ' 27' ' ' HIS . 22.7 t-160 -62.14 -18.68 61.61 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.538 1.148 . . . . 0.0 109.541 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.33 -24.83 62.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.504 1.128 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.598 ' O ' ' CD1' ' A' ' 32' ' ' PHE . 4.3 m -75.09 -25.43 58.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 110.407 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -74.94 -21.32 59.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.082 . . . . 0.0 109.322 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -65.41 -18.77 65.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . 0.598 ' CD1' ' O ' ' A' ' 29' ' ' THR . 0.2 OUTLIER -62.77 -12.4 23.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 111.018 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.3 p -56.38 -20.67 10.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.283 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.47 -13.54 73.09 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.503 1.127 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 5.4 tp -83.47 -23.04 32.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.552 0.795 . . . . 0.0 109.304 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 1.7 ptt? . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 110.995 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.4 t70 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.7 -17.43 61.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 26.3 m-20 -65.67 -17.85 64.9 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.287 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 14.6 t -71.79 -9.13 57.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 109.957 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 t -69.34 -13.81 62.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 109.987 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 3.6 tt -74.52 -22.08 17.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.562 1.164 . . . . 0.0 109.327 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -70.83 -9.28 57.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.449 1.093 . . . . 0.0 110.296 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.5 tptp -62.21 -20.99 64.76 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.494 1.121 . . . . 0.0 109.245 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.1 pp0? -62.44 -13.01 25.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.32 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 10.1 t -59.54 -24.91 29.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 109.339 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.12 -24.78 58.07 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -24.44 58.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.6 tp -74.99 -24.14 58.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 22.9 mttm -75.03 -23.99 58.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.98 -24.34 58.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.342 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -75.07 -25.64 58.78 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.15 -21.83 58.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -64.16 -17.02 60.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 21.5 m-70 -82.83 -13.46 56.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 0.8 . . . . 0.0 109.62 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -83.9 -8.34 84.34 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.508 1.13 . . . . 0.0 110.947 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -75.26 -9.78 58.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 0.771 . . . . 0.0 110.264 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 tp -84.78 -22.75 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.579 1.174 . . . . 0.0 109.297 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 13.1 p -85.05 -9.0 58.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.928 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -65.05 -15.46 62.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 109.587 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.41 ' N ' ' HD3' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -64.98 -14.98 61.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 179.973 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.8 ppt_? -71.54 -12.11 61.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.553 1.158 . . . . 0.0 110.321 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -74.85 -20.02 59.92 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 109.546 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -67.71 -24.78 65.43 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.496 1.123 . . . . 0.0 109.378 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 15.2 m -75.06 -25.5 58.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 110.401 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.0 -21.31 59.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.345 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.15 -22.12 15.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 109.97 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -54.88 -20.06 7.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 111.037 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 8.5 p -58.74 -18.04 11.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.78 -11.99 75.74 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.462 1.101 . . . . 0.0 111.045 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.97 15.86 9.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 0.724 . . . . 0.0 109.336 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.2 ptp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 111.017 179.989 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -62.72 -14.72 47.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 21.3 m-20 -61.6 -15.57 40.39 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.502 1.126 . . . . 0.0 109.24 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.39 -8.17 44.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.556 1.16 . . . . 0.0 109.905 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.1 p -59.63 -19.79 51.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 110.026 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.9 pp -74.93 -23.1 17.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.247 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -75.05 -2.22 26.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.335 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.4 mmtt -62.15 -22.06 65.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.342 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 27.7 mm100 -65.58 -21.63 66.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 40.5 t -73.19 -24.28 20.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.229 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.12 58.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.07 -24.65 58.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.596 1.185 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.445 HD22 ' CD2' ' A' ' 16' ' ' LEU . 21.5 mt -75.15 -25.64 58.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.32 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 2.3 mttm -75.16 -19.78 59.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.339 179.9 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.06 -31.18 61.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.445 ' CD2' HD22 ' A' ' 13' ' ' LEU . 0.6 OUTLIER -75.13 -21.38 58.88 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.55 1.156 . . . . 0.0 109.347 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -20.57 59.27 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.445 1.091 . . . . 0.0 111.022 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.1 -17.66 52.64 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.519 1.137 . . . . 0.0 111.016 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.507 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 5.0 t60 -72.74 -19.45 61.38 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 0.744 . . . . 0.0 109.582 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -85.02 -17.17 63.58 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.546 1.154 . . . . 0.0 110.939 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -82.4 -21.56 35.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 110.273 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 6.8 tt -85.03 7.83 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.341 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' SER . . . . . 0.425 ' O ' ' CG ' ' A' ' 26' ' ' ARG . 69.2 m -83.49 -21.12 32.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.97 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -82.26 -17.53 45.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.625 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -65.92 -21.0 66.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 109.311 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . 0.425 ' CG ' ' O ' ' A' ' 23' ' ' SER . 4.0 ppt_? -69.82 -22.03 63.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.096 . . . . 0.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -72.35 -20.73 61.42 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 0.0 109.615 179.934 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.3 ttpt -67.76 -24.69 65.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 109.327 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 21.4 m -75.11 -25.37 58.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 0.0 110.365 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 77.1 m-20 -74.99 -21.49 59.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.09 . . . . 0.0 109.317 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.27 -22.5 59.28 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.55 1.156 . . . . 0.0 110.002 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -74.79 -10.51 59.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.99 -179.915 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.1 t -73.81 -18.22 17.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -81.63 -15.03 76.82 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.476 1.11 . . . . 0.0 111.031 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.13 -21.02 62.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.2 mmm . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -75.0 -16.21 60.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.237 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -69.33 -15.64 63.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.1 . . . . 0.0 109.281 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.3 m -57.43 -17.45 13.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.455 1.097 . . . . 0.0 109.989 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.5 p -67.52 -12.25 59.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 110.024 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.3 tp -74.28 -15.85 16.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 109.331 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -73.92 -12.64 60.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.145 . . . . 0.0 110.258 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.0 mmtt -72.36 -14.26 61.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.1 -8.31 37.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 110.282 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 m -59.22 -24.37 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.07 -27.82 60.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.26 -19.3 59.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -75.09 -27.85 60.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . 0.471 ' CD ' ' C ' ' A' ' 14' ' ' LYS . 0.0 OUTLIER -75.11 -24.87 58.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.271 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.53 -24.24 60.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.445 ' O ' ' ND1' ' A' ' 19' ' ' HIS . 38.4 mt -75.09 -25.59 58.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.394 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.27 -21.67 58.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.965 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -67.49 -17.49 68.74 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.558 1.161 . . . . 0.0 110.992 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.445 ' ND1' ' O ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -79.1 -18.17 53.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 0.742 . . . . 0.0 109.542 -179.959 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -82.94 -14.73 74.47 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.129 . . . . 0.0 111.004 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.4 mp0 -72.33 -19.52 61.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 0.742 . . . . 0.0 110.331 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.5 -16.37 12.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -73.01 -14.44 61.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.986 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 14.7 m-70 -65.57 -13.81 59.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.603 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.82 -15.9 61.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . 0.47 ' O ' ' CG2' ' A' ' 29' ' ' THR . 8.1 ptm180 -68.49 -22.23 64.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.162 . . . . 0.0 110.311 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -56.49 -21.05 23.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.615 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.69 -24.79 64.54 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.536 1.148 . . . . 0.0 109.289 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.47 ' CG2' ' O ' ' A' ' 26' ' ' ARG . 6.4 t -75.06 -25.36 58.59 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 110.408 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . 0.412 ' O ' ' CG1' ' A' ' 33' ' ' VAL . 0.3 OUTLIER -75.07 -21.34 59.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 59.4 m -58.96 -22.36 60.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.563 1.164 . . . . 0.0 109.985 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 20.8 m-85 -71.55 -6.29 39.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 111.017 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.412 ' CG1' ' O ' ' A' ' 30' ' ' ASP . 9.0 p -69.54 -18.34 22.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.97 -15.22 64.62 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.441 1.088 . . . . 0.0 111.017 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.06 -20.49 60.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.51 -14.8 32.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 1.135 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 32.0 m-20 -68.83 -16.47 63.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 51.7 m -55.98 -19.37 12.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 110.025 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.88 -18.62 64.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.961 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -73.27 -20.85 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.343 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.437 ' O ' ' CG2' ' A' ' 10' ' ' VAL . 7.1 mm-40 -67.1 -10.57 51.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 20.0 mtmt -59.48 -18.3 38.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 26.1 mm100 -68.13 -8.4 38.06 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.536 1.147 . . . . 0.0 110.287 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.437 ' CG2' ' O ' ' A' ' 7' ' ' GLU . 14.2 m -59.03 -25.03 28.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 109.274 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -25.21 58.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.0 -24.69 58.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.374 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.405 ' HA ' ' CD1' ' A' ' 16' ' ' LEU . 0.9 OUTLIER -74.8 -24.37 58.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.03 -23.49 58.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.91 -25.2 58.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.234 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.405 ' CD1' ' HA ' ' A' ' 13' ' ' LEU . 1.1 mt -75.02 -25.07 58.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -75.05 -21.73 58.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 111.005 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -58.72 -15.44 26.51 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.528 1.143 . . . . 0.0 111.035 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -84.51 -21.53 30.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 0.803 . . . . 0.0 109.549 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -84.59 -14.12 71.36 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.505 1.128 . . . . 0.0 111.061 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 63.1 mt-30 -65.38 -17.41 64.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 0.792 . . . . 0.0 110.261 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.3 pp -69.53 -19.33 23.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.68 -10.58 57.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.967 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -68.48 -16.13 63.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.633 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.9 mtmp? -67.81 -17.83 64.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.253 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -83.81 -12.98 54.87 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.564 1.165 . . . . 0.0 110.323 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 16.6 t-80 -74.14 -18.92 60.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.383 1.052 . . . . 0.0 109.573 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.88 -24.87 65.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 2.9 m -75.03 -25.43 58.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.437 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 14.7 t70 -74.98 -21.33 59.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.336 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 61.3 m -58.29 -22.43 52.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.938 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -54.98 -21.03 10.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 3.6 p -72.3 -19.11 19.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -70.23 -16.18 72.98 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.518 1.137 . . . . 0.0 111.004 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 2.1 tt -75.1 -19.96 59.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 0.774 . . . . 0.0 109.321 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.5 tmm? . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.574 1.171 . . . . 0.0 111.038 179.939 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.18 -16.84 60.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.226 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -63.08 -16.52 60.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -55.34 -20.02 10.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.167 . . . . 0.0 109.954 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 22.9 t -56.8 -20.61 23.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.979 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.0 pp -68.75 -22.64 26.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -59.7 -18.37 41.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.304 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -68.57 -22.97 64.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -57.66 -23.3 50.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 -179.912 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 50.6 t -72.36 -24.36 22.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.09 58.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -24.42 58.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.369 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.01 -24.07 58.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.374 179.878 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -74.97 -23.99 58.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 0.0 109.286 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.04 -24.44 58.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.125 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -75.14 -25.57 58.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -75.09 -21.82 58.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.402 1.064 . . . . 0.0 110.935 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -62.61 -17.72 57.8 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.53 1.143 . . . . 0.0 111.057 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 34.8 t60 -69.46 -16.07 63.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.516 0.774 . . . . 0.0 109.604 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -71.42 -15.66 75.21 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.571 1.169 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.3 mp0 -71.26 -17.3 62.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 0.769 . . . . 0.0 110.324 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 21.6 mm -73.9 -15.99 16.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -69.28 -15.86 63.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 109.952 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.27 -15.86 63.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.617 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.87 -21.67 60.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.424 1.078 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -69.85 -19.93 63.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.433 1.083 . . . . 0.0 110.34 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -69.84 -23.24 63.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.572 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.6 mtpt -65.95 -24.72 66.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.138 . . . . 0.0 109.265 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 32.4 m -75.06 -25.44 58.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.45 1.094 . . . . 0.0 110.326 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -75.01 -21.38 59.14 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.66 -22.11 43.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.059 179.928 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -20.37 59.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 110.994 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 59.3 t -62.41 -18.91 21.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -80.42 -13.98 80.87 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.483 1.115 . . . . 0.0 110.963 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.23 -16.01 41.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.453 0.737 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.125 . . . . 0.0 111.047 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.11 -20.22 60.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -56.77 -19.54 17.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.155 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 15.0 m -60.19 -15.21 22.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.05 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 m -61.74 -22.2 65.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.154 . . . . 0.0 110.037 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.7 pp -58.73 -19.78 15.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.155 . . . . 0.0 109.331 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 35.3 mt-10 -74.91 -2.19 25.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.447 1.092 . . . . 0.0 110.287 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -20.08 63.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.138 . . . . 0.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 -66.54 -21.37 66.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 110.293 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 54.9 t -74.18 -24.37 19.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.05 -24.23 58.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 109.307 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.9 tm? -75.06 -24.44 58.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.97 -24.13 58.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 6.9 mmmm -75.02 -23.89 58.26 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.359 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.32 58.16 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -75.04 -25.65 58.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -75.26 -21.73 58.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 111.003 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -73.46 -12.86 80.22 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -74.67 -13.9 60.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.453 0.737 . . . . 0.0 109.624 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -84.13 -8.73 83.4 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.565 1.165 . . . . 0.0 111.007 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 -74.2 -10.41 59.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 0.768 . . . . 0.0 110.338 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 2.2 pp -75.0 -18.38 16.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 47.6 t -79.12 -4.81 52.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 110.035 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -84.01 -13.25 53.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.614 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -18.1 64.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 3.7 ptm180 -65.4 -14.05 60.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.408 1.067 . . . . 0.0 110.273 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.35 -14.84 60.93 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.17 . . . . 0.0 109.607 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.15 -24.88 60.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 2.5 m -74.95 -25.68 59.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.442 1.089 . . . . 0.0 110.394 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -74.98 -21.21 59.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.355 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.66 -13.23 29.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -59.41 -14.58 12.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 110.975 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 16.9 m -55.07 -22.47 10.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.97 -14.99 64.29 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.526 1.141 . . . . 0.0 111.008 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.52 -15.95 62.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 0.768 . . . . 0.0 109.215 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 16.4 tmm? . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.416 1.072 . . . . 0.0 110.987 -179.979 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -66.35 -16.37 64.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.68 -16.03 60.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 69.3 m -55.68 -18.95 9.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 110.002 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -57.33 -18.68 18.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 0.0 109.957 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 9.3 pt -68.55 -19.54 24.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -60.8 -14.78 23.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 110.327 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.1 ptmm? -74.23 -15.72 60.98 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.445 1.091 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 46.2 mm-40 -64.32 -14.27 55.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.561 1.163 . . . . 0.0 110.315 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.6 m -60.03 -24.87 31.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.13 -24.73 58.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 2.6 tm? -74.94 -24.51 58.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -75.05 -24.11 58.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.2 tmtt? -75.1 -23.89 58.03 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.166 . . . . 0.0 109.24 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.32 58.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 4.3 mt -75.13 -25.53 58.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 -179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -75.27 -21.76 58.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.998 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -74.91 -17.0 80.21 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.515 1.134 . . . . 0.0 110.976 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.453 ' O ' ' CG2' ' A' ' 22' ' ' ILE . 2.5 t60 -65.77 -19.98 66.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 0.791 . . . . 0.0 109.595 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -67.23 -17.33 68.06 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.406 1.066 . . . . 0.0 110.986 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -83.73 -22.91 31.83 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.416 0.715 . . . . 0.0 110.297 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.453 ' CG2' ' O ' ' A' ' 19' ' ' HIS . 2.7 tt -85.09 7.92 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.464 1.103 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 53.6 p -71.57 -20.47 62.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.012 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -74.29 -13.11 60.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.538 1.149 . . . . 0.0 109.609 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.19 -16.6 60.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.451 1.094 . . . . 0.0 109.321 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 28.8 ptt180 -65.25 -22.11 66.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 110.365 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 5.9 p-80 -58.95 -20.73 54.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.592 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.88 -24.8 62.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.244 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 87.4 m -74.99 -25.42 58.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -75.1 -21.22 59.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.59 -14.42 30.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.14 . . . . 0.0 110.005 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -63.6 -11.38 24.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 11.5 t -55.71 -22.39 12.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -75.85 -16.88 80.37 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.482 1.114 . . . . 0.0 110.963 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.97 15.86 9.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.432 0.725 . . . . 0.0 109.337 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 7.5 ptt? . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.971 -179.975 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.8 -15.86 60.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.115 . . . . 0.0 109.326 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -54.14 -20.58 6.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -59.77 -20.25 55.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.56 1.163 . . . . 0.0 109.987 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.4 t -74.96 -19.63 60.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.51 1.132 . . . . 0.0 109.968 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -55.77 -21.44 10.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -64.57 -12.81 48.94 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 1.124 . . . . 0.0 110.32 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.93 -23.04 58.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.24 -16.75 61.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.446 1.091 . . . . 0.0 110.274 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 37.3 t -67.14 -24.61 32.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.0 -24.28 58.39 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.552 1.157 . . . . 0.0 109.265 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 8.3 tt -75.08 -24.42 58.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.423 1.077 . . . . 0.0 109.291 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.45 ' HA ' ' CD1' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -75.1 -24.07 58.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.288 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.11 -23.73 57.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.568 1.168 . . . . 0.0 109.341 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.67 58.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.45 ' CD1' ' HA ' ' A' ' 13' ' ' LEU . 1.2 mt -74.98 -25.47 58.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.464 1.102 . . . . 0.0 109.349 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.15 -21.88 58.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.409 1.068 . . . . 0.0 111.047 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -72.61 -10.08 75.27 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.49 1.119 . . . . 0.0 110.951 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -78.19 -13.4 59.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 0.0 109.565 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -80.29 -10.51 85.32 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.477 1.111 . . . . 0.0 111.004 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 4.3 tm0? -77.4 -18.0 57.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 0.739 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 pp -79.93 -16.57 12.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.098 . . . . 0.0 109.317 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 23.3 t -67.29 -10.44 50.79 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.417 1.073 . . . . 0.0 109.976 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -79.9 -17.12 53.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.621 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.79 -21.92 29.75 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.415 1.072 . . . . 0.0 109.321 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 -65.03 -17.54 64.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.401 1.063 . . . . 0.0 110.335 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 2.2 t60 -68.52 -20.04 64.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.585 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.4 -24.8 60.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.367 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 5.5 m -75.1 -25.37 58.45 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.506 1.129 . . . . 0.0 110.353 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -75.09 -21.27 59.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.9 t -72.54 -22.33 61.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 109.97 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 32' ' ' PHE . 0.1 OUTLIER -75.13 -20.44 59.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.443 1.089 . . . . 0.0 110.986 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.3 t -65.67 -18.42 23.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.445 1.09 . . . . 0.0 109.261 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.99 -15.12 81.55 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.445 1.091 . . . . 0.0 110.958 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -86.68 -19.44 29.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.245 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.977 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 54.1 m-20 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -62.23 -16.29 52.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.35 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.415 ' O ' ' CG1' ' A' ' 6' ' ' ILE . 9.8 t0 -58.22 -18.61 27.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.082 . . . . 0.0 109.334 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.52 -15.7 60.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.413 1.071 . . . . 0.0 110.034 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -73.83 -20.71 60.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 110.031 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.415 ' CG1' ' O ' ' A' ' 3' ' ' ASP . 1.7 pp -58.83 -20.95 17.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.436 1.085 . . . . 0.0 109.355 179.925 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 20.2 mm-40 -66.23 -19.39 65.81 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.569 1.168 . . . . 0.0 110.327 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.76 -22.38 64.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 -61.12 -16.68 46.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.092 . . . . 0.0 110.278 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.81 -24.69 36.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.38 58.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -24.44 58.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.02 -24.14 58.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.98 -24.0 58.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.95 -24.41 58.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.3 mp -75.05 -25.74 58.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.258 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.09 -21.79 58.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 110.974 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -70.04 -17.59 73.85 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -68.15 -22.08 64.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 0.774 . . . . 0.0 109.646 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -84.53 -15.13 69.19 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.527 1.142 . . . . 0.0 111.016 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 1.6 tm0? -70.14 -22.75 62.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 0.768 . . . . 0.0 110.243 -179.9 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 13.7 mt -84.46 -20.13 8.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 47.7 t -77.44 -20.42 54.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.445 1.09 . . . . 0.0 109.985 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 m170 -80.18 -20.59 44.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.589 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.81 -16.83 43.17 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.457 1.098 . . . . 0.0 109.354 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -81.03 -18.41 46.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 110.324 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -62.1 -19.59 63.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.617 179.896 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -24.94 64.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 78.8 m -75.12 -25.23 58.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 110.384 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -75.04 -21.38 59.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.14 . . . . 0.0 109.329 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.02 -19.04 16.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 110.043 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . 0.552 ' CD1' ' C ' ' A' ' 32' ' ' PHE . 0.0 OUTLIER -75.16 -13.01 60.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 111.006 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 24.4 t -66.48 -17.47 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.31 -11.4 85.55 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.471 1.107 . . . . 0.0 110.954 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 3.9 tp -70.1 -17.12 63.21 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.574 0.808 . . . . 0.0 109.241 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 111.088 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 34.3 t0 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.11 -16.18 61.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.494 1.121 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -71.7 -16.64 62.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.116 . . . . 0.0 109.345 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -67.28 -9.49 41.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.018 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 10.1 p -56.38 -18.31 10.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.994 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 3.5 pt -72.25 -16.04 18.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.85 -16.36 63.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 110.245 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.4 -22.7 65.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 109.266 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 -59.49 -15.29 16.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 110.247 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.1 p -61.15 -24.98 34.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.45 58.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 2.0 tp -75.07 -24.39 58.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.467 HD12 ' CD2' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -70.98 -31.6 68.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.29 -17.05 60.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.21 -33.76 72.09 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.467 ' CD2' HD12 ' A' ' 13' ' ' LEU . 0.9 OUTLIER -75.06 -25.69 58.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.145 . . . . 0.0 109.361 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.22 -20.05 59.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 111.009 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.41 -14.55 42.01 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.444 ' O ' ' CG2' ' A' ' 22' ' ' ILE . 1.6 t60 -81.2 -20.29 41.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.461 0.741 . . . . 0.0 109.555 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -67.05 -17.62 68.01 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.549 1.156 . . . . 0.0 110.978 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -73.6 -21.97 60.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 0.783 . . . . 0.0 110.296 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.444 ' CG2' ' O ' ' A' ' 19' ' ' HIS . 2.7 tt -85.04 7.86 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.87 -22.01 29.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.986 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 t-160 -65.24 -22.97 66.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 109.577 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.0 mmtm -67.77 -23.01 65.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -83.08 -19.12 37.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 110.362 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 3.1 t60 -58.43 -21.8 52.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 0.0 109.651 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.8 pttm -66.16 -24.8 66.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 17.3 m -75.12 -25.39 58.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.373 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.04 -21.27 59.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 56.2 m -60.5 -21.66 62.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.018 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 22.9 m-85 -69.99 -20.96 63.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 111.019 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 59.1 t -74.84 -16.64 16.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -82.38 -16.14 72.15 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.522 1.139 . . . . 0.0 110.976 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 11.3 mt -76.53 -21.75 55.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 0.786 . . . . 0.0 109.363 179.915 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 31.3 mtt . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 0.0 111.051 179.894 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 27.5 m-20 . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -56.99 -18.07 12.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -54.8 -20.14 7.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.462 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 4.2 m -58.61 -17.66 23.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.031 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -21.68 61.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.988 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.7 tp -58.97 -22.64 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.379 179.89 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . 0.462 ' CG ' ' O ' ' A' ' 4' ' ' SER . 0.5 OUTLIER -60.7 -14.53 21.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.414 1.071 . . . . 0.0 110.327 179.955 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.2 mttt -66.14 -22.37 66.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.412 ' NE2' ' HA ' ' A' ' 10' ' ' VAL . 2.2 pp0? -56.97 -17.81 11.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.412 ' HA ' ' NE2' ' A' ' 9' ' ' GLN . 11.2 p -61.79 -24.52 34.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.347 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.03 -24.62 58.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.264 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.98 -24.65 58.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.444 HD11 ' CD2' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -75.03 -25.86 59.06 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 19.6 mmtt -75.16 -19.57 59.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.03 -31.41 61.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 109.264 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.444 ' CD2' HD11 ' A' ' 13' ' ' LEU . 0.6 OUTLIER -75.07 -22.84 58.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.344 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.13 -20.44 59.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.65 -17.41 53.87 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.452 ' CD2' ' C ' ' A' ' 19' ' ' HIS . 0.1 OUTLIER -70.41 -15.38 62.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 0.76 . . . . 0.0 109.607 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -74.16 -16.39 79.68 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.546 1.154 . . . . 0.0 111.068 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -71.28 -18.73 62.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 0.766 . . . . 0.0 110.257 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -65.26 -21.8 30.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' SER . . . . . 0.416 ' O ' ' CG ' ' A' ' 26' ' ' ARG . 0.4 OUTLIER -67.42 -16.04 64.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 110.011 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 3.6 t-80 -80.38 -17.57 51.51 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.56 1.163 . . . . 0.0 109.594 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.14 -21.14 66.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.589 1.181 . . . . 0.0 109.333 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . 0.416 ' CG ' ' O ' ' A' ' 23' ' ' SER . 0.0 OUTLIER -80.01 -20.75 44.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -74.79 -21.27 59.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.445 1.091 . . . . 0.0 109.527 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -85.14 -23.38 28.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.272 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 33.6 m -61.19 -38.14 85.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.521 1.138 . . . . 0.0 110.416 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.54 -24.33 56.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.5 -21.37 25.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.961 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -56.42 -18.49 11.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.968 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 65.1 t -68.8 -20.12 24.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.34 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -81.37 -17.27 71.77 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.513 1.133 . . . . 0.0 111.068 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 8.5 tp -80.24 -21.98 42.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 0.768 . . . . 0.0 109.341 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 111.006 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.89 -15.94 61.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -74.79 -15.8 60.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.414 1.071 . . . . 0.0 109.359 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 51.6 p -54.98 -22.01 13.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.594 1.184 . . . . 0.0 110.065 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 p -72.41 -19.93 61.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 110.056 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -63.64 -23.51 33.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -75.21 -22.65 57.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.279 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.2 mtmm -75.0 -16.92 60.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -69.14 -7.37 35.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.331 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.7 p -59.44 -25.3 30.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.284 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.08 -25.09 58.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.556 1.16 . . . . 0.0 109.274 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -75.09 -24.5 58.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.495 1.122 . . . . 0.0 109.225 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.4 tp -74.98 -24.14 58.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.293 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 11.2 mmtp -75.04 -23.98 58.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.247 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.41 58.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.574 1.171 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.3 mp -75.08 -25.64 58.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.13 -21.82 58.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 0.0 111.012 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.413 ' O ' ' CG ' ' A' ' 21' ' ' GLN . . . -74.83 -17.31 80.13 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.141 . . . . 0.0 111.031 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -69.81 -12.93 62.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 0.792 . . . . 0.0 109.593 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -82.64 -17.84 67.34 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.536 1.148 . . . . 0.0 110.997 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.413 ' CG ' ' O ' ' A' ' 18' ' ' GLY . 0.0 OUTLIER -85.05 -16.95 38.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.54 0.788 . . . . 0.0 110.3 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 10.4 mm -81.04 -0.6 4.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.344 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 47.4 p -65.0 -15.17 62.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.597 1.186 . . . . 0.0 109.964 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.12 -14.2 62.55 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.154 . . . . 0.0 109.574 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.65 -18.04 64.81 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.484 1.115 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 30.0 ptt180 -65.22 -14.55 60.94 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.431 1.082 . . . . 0.0 110.264 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 4.7 t60 -74.59 -18.83 60.51 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.525 1.141 . . . . 0.0 109.565 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.4 tmtt? -67.11 -24.82 65.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.584 1.177 . . . . 0.0 109.361 179.92 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 29.8 p -75.06 -25.45 58.66 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 47.3 m-20 -75.02 -21.38 59.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 109.248 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.7 t -74.22 -22.49 59.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.447 1.092 . . . . 0.0 109.994 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.11 -20.8 59.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.99 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 53.6 t -74.77 -17.09 16.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -71.45 -17.68 76.42 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.507 1.129 . . . . 0.0 111.032 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.429 ' O ' ' CD1' ' A' ' 35' ' ' LEU . 0.4 OUTLIER -90.04 15.87 9.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 0.785 . . . . 0.0 109.292 -179.94 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.75 -21.95 60.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.431 ' O ' ' CG2' ' A' ' 6' ' ' ILE . 2.5 t70 -54.45 -20.48 7.64 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.599 1.187 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 47.4 t -74.1 -22.26 59.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 110.015 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.1 t -74.92 -20.0 59.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 109.962 -179.901 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.431 ' CG2' ' O ' ' A' ' 3' ' ' ASP . 0.6 OUTLIER -55.1 -22.66 11.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 0.0 109.278 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -74.32 -23.08 59.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.333 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.6 tttt -72.05 -23.03 61.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -56.37 -22.04 28.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.308 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 48.8 t -61.89 -24.73 35.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.429 1.081 . . . . 0.0 109.319 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.1 -24.44 58.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.242 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 5.5 tt -75.03 -23.9 58.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.454 ' O ' ' CD2' ' A' ' 16' ' ' LEU . 1.1 tm? -74.27 -29.01 61.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.18 -16.22 60.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 109.355 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.14 -33.33 61.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.454 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.0 OUTLIER -75.18 -18.16 60.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.405 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -75.23 -21.6 58.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.916 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -71.77 -17.6 76.84 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.527 1.142 . . . . 0.0 111.013 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 69.0 t60 -68.88 -22.05 64.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 0.782 . . . . 0.0 109.591 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -73.29 -17.05 78.67 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.54 1.15 . . . . 0.0 110.915 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -78.47 -23.04 46.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 0.783 . . . . 0.0 110.27 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.417 ' CG2' ' O ' ' A' ' 22' ' ' ILE . 12.3 mt -85.02 7.71 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.511 1.132 . . . . 0.0 109.237 -179.919 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' SER . . . . . 0.508 ' O ' ' CG ' ' A' ' 26' ' ' ARG . 4.0 m -72.54 -21.42 61.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.103 . . . . 0.0 110.015 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -64.65 -30.85 71.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 109.593 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.6 tttt -64.84 -16.02 62.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.566 1.167 . . . . 0.0 109.289 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . 0.508 ' CG ' ' O ' ' A' ' 23' ' ' SER . 0.2 OUTLIER -64.92 -13.34 56.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 110.302 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.02 -13.62 60.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.649 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.2 tttm -82.0 -25.09 35.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 1.5 t -75.1 -25.49 58.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 110.368 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -75.1 -21.3 58.99 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 51.9 m -57.15 -22.25 38.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.583 1.177 . . . . 0.0 110.037 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -55.01 -20.96 10.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 2.3 p -59.2 -22.44 22.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 109.254 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -67.27 -16.45 67.0 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 0.0 111.027 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.09 -21.83 56.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.2 mmm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 110.949 179.989 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.9 m-20 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.63 -15.77 60.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.583 1.177 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.423 ' O ' ' CG1' ' A' ' 6' ' ' ILE . 30.4 m-20 -67.6 -16.12 64.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 109.262 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 34.3 p -64.99 -11.48 39.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.06 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.7 t -70.19 -10.94 60.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.49 1.119 . . . . 0.0 109.961 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.423 ' CG1' ' O ' ' A' ' 3' ' ' ASP . 2.5 pp -74.9 -16.17 16.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.274 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -73.98 -3.03 26.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.46 -22.56 61.72 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.558 1.161 . . . . 0.0 109.253 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 pp0? -60.57 -14.96 23.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 110.308 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.7 p -66.45 -24.37 33.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.359 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.34 58.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.97 -24.97 58.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.01 -32.44 69.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.9 mttt -75.76 -13.17 60.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 109.326 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.11 -31.72 61.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.36 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.507 ' CD2' ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -75.31 -26.53 58.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 109.307 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.437 ' N ' HD12 ' A' ' 16' ' ' LEU . 0.1 OUTLIER -75.17 -17.63 60.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 111.016 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -66.77 -13.41 61.27 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.517 1.135 . . . . 0.0 111.007 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.7 p-80 -78.5 -15.34 58.71 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 0.734 . . . . 0.0 109.593 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -72.7 -15.99 77.87 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.593 ' O ' ' CD2' ' A' ' 24' ' ' HIS . 0.0 OUTLIER -70.13 -12.8 61.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 0.786 . . . . 0.0 110.3 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 3.8 tt -84.97 7.7 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 56.8 p -75.69 -20.31 58.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.167 . . . . 0.0 110.054 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . 0.659 ' HD1' ' N ' ' A' ' 25' ' ' LYS . 0.7 OUTLIER -64.91 -28.91 69.86 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.541 1.151 . . . . 0.0 109.638 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.659 ' N ' ' HD1' ' A' ' 24' ' ' HIS . 0.0 OUTLIER -67.09 -19.97 65.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 0.0 109.355 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.72 -18.96 56.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.267 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 5.9 m80 -74.75 -13.79 60.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.566 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.0 -24.76 62.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.32 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 1.1 t -75.01 -25.61 58.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.395 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -75.06 -21.33 59.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.23 -17.54 12.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . 0.53 ' O ' ' CG ' ' A' ' 32' ' ' PHE . 0.3 OUTLIER -75.15 -1.33 22.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.1 p -65.74 -16.89 21.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.98 -11.83 75.6 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.483 1.115 . . . . 0.0 110.978 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.92 15.87 9.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 0.733 . . . . 0.0 109.268 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 32.3 ttp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.424 1.078 . . . . 0.0 110.958 -179.991 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 64.0 m-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.45 -16.22 59.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 29.2 t70 -58.83 -17.15 21.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.135 . . . . 0.0 109.353 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.8 p -69.86 -7.24 38.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.952 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.9 p -57.57 -19.84 28.19 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.442 1.088 . . . . 0.0 110.04 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 9.7 pt -63.62 -16.04 17.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.468 1.105 . . . . 0.0 109.324 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 1.7 mp0 -70.78 -8.67 54.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 11.8 mttm -59.8 -23.15 63.07 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.442 1.089 . . . . 0.0 109.241 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -58.79 -15.92 14.56 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.446 1.091 . . . . 0.0 110.294 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.0 p -74.3 -24.16 18.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.12 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.34 58.05 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.07 -24.57 58.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.538 1.149 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 10.5 tt -75.06 -23.96 58.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.01 -24.07 58.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.12 -24.42 58.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.255 -179.926 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.8 mp -74.99 -25.61 58.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.334 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -75.24 -21.72 58.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 111.05 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.09 -16.89 50.23 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.565 1.165 . . . . 0.0 111.028 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 2.1 t60 -83.56 -16.33 45.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 0.773 . . . . 0.0 109.625 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -86.43 -2.32 85.24 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.491 1.12 . . . . 0.0 110.961 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.55 -10.79 28.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 0.751 . . . . 0.0 110.339 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ILE . . . . . 0.433 HD12 ' N ' ' A' ' 23' ' ' SER . 0.1 OUTLIER -64.96 -11.76 12.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' SER . . . . . 0.446 ' O ' ' CG ' ' A' ' 26' ' ' ARG . 8.8 m -84.74 -6.31 59.35 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 110.014 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 t60 -85.03 -13.72 49.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.58 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.89 -23.33 28.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 23' ' ' SER . 0.7 OUTLIER -85.08 -15.93 42.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.614 1.196 . . . . 0.0 110.251 -179.945 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 -62.7 -20.79 65.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.582 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.8 mtmt -65.95 -25.03 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 16.4 m -75.09 -25.36 58.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.576 1.172 . . . . 0.0 110.364 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -74.99 -21.04 59.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.1 t -55.02 -19.18 6.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 109.967 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -67.24 -10.84 54.67 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.583 1.177 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 11.0 p -57.72 -22.45 18.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -74.25 -16.12 79.87 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.464 1.102 . . . . 0.0 111.045 179.911 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.419 ' O ' ' CD1' ' A' ' 35' ' ' LEU . 0.6 OUTLIER -73.53 -21.7 60.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 0.778 . . . . 0.0 109.323 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 57.9 t -63.65 -24.47 35.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.27 58.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -74.97 -24.45 58.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.33 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -75.01 -24.14 58.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.5 mtpt -75.06 -23.92 58.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.01 -24.44 58.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -75.1 -25.61 58.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.2 m-85 -75.03 -21.83 58.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.506 1.129 . . . . 0.0 111.025 179.962 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.634 -0.506 . . . . 0.0 109.634 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.425 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 44.5 mttm -65.0 -18.62 65.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.346 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.0 ptm180 -80.7 -18.25 48.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 110.281 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.02 -22.3 59.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.608 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.425 ' CG ' ' O ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -73.58 -24.73 60.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 4.8 m -75.06 -25.53 58.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.1 . . . . 0.0 110.38 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -75.0 -21.34 59.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 t -74.34 -22.45 59.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.994 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -74.88 -16.85 60.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 73.2 t -67.25 -20.91 27.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.25 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -70.12 -17.45 73.88 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.525 1.141 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.6 -21.38 62.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.2 ttm . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 110.973 179.987 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 41.2 mm-40 . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 57.3 t -66.82 -24.33 32.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.165 . . . . 0.0 109.359 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.35 58.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 5.8 tp -74.94 -24.49 58.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mm? -75.05 -24.12 58.21 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.557 1.16 . . . . 0.0 109.309 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 8.3 mttp -74.98 -23.96 58.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.01 -24.43 58.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.501 HD13 ' HA ' ' A' ' 16' ' ' LEU . 1.1 mm? -75.06 -25.56 58.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.3 m-85 -75.11 -21.9 58.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 110.985 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 O-C-N 124.586 1.178 . . . . 0.0 111.054 179.97 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.644 -0.502 . . . . 0.0 109.644 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.1 mmtm -70.52 -19.0 62.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.77 -18.28 65.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.353 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 22.7 t-80 -72.31 -16.83 61.9 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 109.676 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 24.3 tttt -71.16 -23.44 62.06 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 16.6 p -74.95 -27.02 60.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.135 . . . . 0.0 110.408 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.07 -20.61 59.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.609 1.193 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -61.52 -21.14 63.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.997 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 17.4 m-85 -73.45 -3.83 29.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 111.046 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.9 p -58.5 -18.72 12.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.253 -179.929 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.62 -13.12 73.64 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.94 15.82 9.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.777 . . . . 0.0 109.308 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 110.981 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 47.5 mm-40 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.245 -0.279 . . . . 0.0 110.245 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.8 m -58.86 -25.08 28.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.93 58.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.1 -24.42 58.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.102 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.1 tp -75.05 -24.1 58.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.299 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -75.03 -23.95 58.23 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.98 -24.49 58.44 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.565 1.166 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.4 mp -74.95 -25.75 59.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.575 1.172 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.9 m-85 -75.02 -21.72 58.9 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.536 1.148 . . . . 0.0 111.034 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.505 1.128 . . . . 0.0 110.967 -179.985 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 26.9 m170 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.652 -0.499 . . . . 0.0 109.652 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.5 tptt -70.25 -21.8 62.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.372 1.045 . . . . 0.0 109.279 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ARG . . . . . 0.579 ' O ' HG22 ' A' ' 29' ' ' THR . 0.0 OUTLIER -83.67 -21.43 32.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.554 1.159 . . . . 0.0 110.317 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 6.1 t60 -66.23 -14.78 62.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.181 . . . . 0.0 109.644 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.24 -24.63 40.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 179.913 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.579 HG22 ' O ' ' A' ' 26' ' ' ARG . 1.2 t -75.08 -25.2 58.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.442 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -75.13 -22.69 58.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -62.76 -13.16 29.58 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.496 1.122 . . . . 0.0 109.99 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 6.1 p90 -54.97 -20.04 8.15 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.461 1.101 . . . . 0.0 111.077 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.427 ' O ' ' CG ' ' A' ' 36' ' ' MET . 9.6 p -58.2 -22.22 19.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.428 1.08 . . . . 0.0 109.254 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.89 -17.63 62.95 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.551 1.157 . . . . 0.0 110.963 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 4.9 mp -74.48 -22.84 58.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 0.774 . . . . 0.0 109.358 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' MET . . . . . 0.427 ' CG ' ' O ' ' A' ' 33' ' ' VAL . 1.2 ptm . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.936 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.286 -0.265 . . . . 0.0 110.286 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.9 p -74.67 -24.39 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.13 58.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 109.356 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.488 ' O ' HD12 ' A' ' 16' ' ' LEU . 1.0 OUTLIER -75.05 -24.47 58.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.97 -24.26 58.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.579 1.174 . . . . 0.0 109.327 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.07 -23.68 58.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.13 -24.56 58.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 109.234 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.488 HD12 ' O ' ' A' ' 12' ' ' LEU . 1.1 mp -75.11 -25.43 58.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.21 -21.71 58.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.436 1.085 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 O-C-N 124.485 1.116 . . . . 0.0 110.971 -179.994 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 3.9 m80 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.581 -0.526 . . . . 0.0 109.581 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.4 tttt -75.41 -22.31 57.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ARG . . . . . 0.644 ' O ' HG22 ' A' ' 29' ' ' THR . 0.0 OUTLIER -82.11 -17.55 46.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.571 1.169 . . . . 0.0 110.301 -179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -61.91 -23.18 66.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.115 . . . . 0.0 109.56 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.6 tmtt? -67.83 -24.73 65.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 -179.917 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.644 HG22 ' O ' ' A' ' 26' ' ' ARG . 1.3 t -75.06 -25.42 58.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.358 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -75.06 -21.28 59.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.404 1.065 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.3 t -58.49 -19.8 40.23 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.983 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -55.08 -18.06 4.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 111.033 179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 8.8 p -63.72 -17.35 20.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.49 -16.88 79.84 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.469 HD23 ' C ' ' A' ' 35' ' ' LEU . 1.3 tt -84.37 -21.18 30.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 0.742 . . . . 0.0 109.33 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 24.8 ttp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.974 -179.975 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 9.5 pt20 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 12.6 m -59.17 -24.9 28.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.48 1.113 . . . . 0.0 109.308 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.67 58.17 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.546 1.154 . . . . 0.0 109.273 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -24.39 58.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.766 ' HA ' HD12 ' A' ' 16' ' ' LEU . 3.6 tt -74.99 -24.22 58.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 109.28 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 3.0 tmtm? -74.95 -23.96 58.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.306 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.0 -24.47 58.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.344 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.766 HD12 ' HA ' ' A' ' 13' ' ' LEU . 1.2 mt -75.08 -25.57 58.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -21.77 58.65 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 -179.967 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.582 -0.525 . . . . 0.0 109.582 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.8 tttp -71.24 -15.83 62.46 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.427 1.079 . . . . 0.0 109.281 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.3 ptt180 -70.55 -19.28 62.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.393 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -62.14 -18.68 61.61 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.538 1.148 . . . . 0.0 109.541 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.33 -24.83 62.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.504 1.128 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.598 ' O ' ' CD1' ' A' ' 32' ' ' PHE . 4.3 m -75.09 -25.43 58.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 110.407 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -74.94 -21.32 59.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.082 . . . . 0.0 109.322 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -65.41 -18.77 65.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' PHE . . . . . 0.598 ' CD1' ' O ' ' A' ' 29' ' ' THR . 0.2 OUTLIER -62.77 -12.4 23.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 111.018 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.3 p -56.38 -20.67 10.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.283 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.47 -13.54 73.09 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.503 1.127 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 5.4 tp -83.47 -23.04 32.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.552 0.795 . . . . 0.0 109.304 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 1.7 ptt? . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 110.995 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 10.1 t -59.54 -24.91 29.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 109.339 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.12 -24.78 58.07 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -24.44 58.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.6 tp -74.99 -24.14 58.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 22.9 mttm -75.03 -23.99 58.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.98 -24.34 58.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.342 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -75.07 -25.64 58.78 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.15 -21.83 58.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 -179.978 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.587 -0.523 . . . . 0.0 109.587 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.41 ' N ' ' HD3' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -64.98 -14.98 61.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 179.973 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.8 ppt_? -71.54 -12.11 61.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.553 1.158 . . . . 0.0 110.321 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -74.85 -20.02 59.92 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 109.546 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -67.71 -24.78 65.43 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.496 1.123 . . . . 0.0 109.378 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 15.2 m -75.06 -25.5 58.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 110.401 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.0 -21.31 59.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.345 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.15 -22.12 15.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 109.97 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -54.88 -20.06 7.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 111.037 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 8.5 p -58.74 -18.04 11.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.78 -11.99 75.74 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.462 1.101 . . . . 0.0 111.045 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.97 15.86 9.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 0.724 . . . . 0.0 109.336 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.2 ptp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 111.017 179.989 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 27.7 mm100 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.48 ' HA ' HD12 ' A' ' 13' ' ' LEU . 40.5 t -73.19 -24.28 20.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.229 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.12 58.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.07 -24.65 58.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.596 1.185 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.805 ' HA ' HD23 ' A' ' 16' ' ' LEU . 21.5 mt -75.15 -25.64 58.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.32 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 2.3 mttm -75.16 -19.78 59.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.339 179.9 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.06 -31.18 61.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.805 HD23 ' HA ' ' A' ' 13' ' ' LEU . 0.6 OUTLIER -75.13 -21.38 58.88 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.55 1.156 . . . . 0.0 109.347 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -20.57 59.27 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.445 1.091 . . . . 0.0 111.022 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.519 1.137 . . . . 0.0 111.016 179.964 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.625 -0.509 . . . . 0.0 109.625 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -65.92 -21.0 66.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 109.311 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 4.0 ppt_? -69.82 -22.03 63.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.096 . . . . 0.0 110.316 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -72.35 -20.73 61.42 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 0.0 109.615 179.934 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.3 ttpt -67.76 -24.69 65.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 109.327 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 21.4 m -75.11 -25.37 58.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 0.0 110.365 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 77.1 m-20 -74.99 -21.49 59.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.09 . . . . 0.0 109.317 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.27 -22.5 59.28 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.55 1.156 . . . . 0.0 110.002 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -74.79 -10.51 59.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.99 -179.915 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.1 t -73.81 -18.22 17.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -81.63 -15.03 76.82 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.476 1.11 . . . . 0.0 111.031 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.478 HD13 ' O ' ' A' ' 35' ' ' LEU . 0.2 OUTLIER -71.13 -21.02 62.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 109.265 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.2 mmm . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 m -59.22 -24.37 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.07 -27.82 60.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.26 -19.3 59.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.401 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.8 OUTLIER -75.09 -27.85 60.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 14' ' ' LYS . . . . . 0.471 ' C ' ' CD ' ' A' ' 14' ' ' LYS . 0.0 OUTLIER -75.11 -24.87 58.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.271 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.53 -24.24 60.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.401 HD12 ' HA ' ' A' ' 13' ' ' LEU . 38.4 mt -75.09 -25.59 58.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.394 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.27 -21.67 58.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.965 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.976 0 O-C-N 124.558 1.161 . . . . 0.0 110.992 179.988 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 14.7 m-70 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.603 -0.517 . . . . 0.0 109.603 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.82 -15.9 61.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ARG . . . . . 0.879 ' O ' HG22 ' A' ' 29' ' ' THR . 8.1 ptm180 -68.49 -22.23 64.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.162 . . . . 0.0 110.311 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -56.49 -21.05 23.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.615 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.69 -24.79 64.54 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.536 1.148 . . . . 0.0 109.289 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.879 HG22 ' O ' ' A' ' 26' ' ' ARG . 6.4 t -75.06 -25.36 58.59 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 110.408 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ASP . . . . . 0.642 ' O ' HG12 ' A' ' 33' ' ' VAL . 0.3 OUTLIER -75.07 -21.34 59.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 59.4 m -58.96 -22.36 60.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.563 1.164 . . . . 0.0 109.985 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 20.8 m-85 -71.55 -6.29 39.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 111.017 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.642 HG12 ' O ' ' A' ' 30' ' ' ASP . 9.0 p -69.54 -18.34 22.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.97 -15.22 64.62 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.441 1.088 . . . . 0.0 111.017 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.06 -20.49 60.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 26.1 mm100 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.2 m -59.03 -25.03 28.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 109.274 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -25.21 58.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.0 -24.69 58.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.374 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.712 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.9 OUTLIER -74.8 -24.37 58.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.03 -23.49 58.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.91 -25.2 58.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.234 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.712 HD12 ' HA ' ' A' ' 13' ' ' LEU . 1.1 mt -75.02 -25.07 58.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -75.05 -21.73 58.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 111.005 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.027 0 O-C-N 124.528 1.143 . . . . 0.0 111.035 -179.998 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.633 -0.506 . . . . 0.0 109.633 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.9 mtmp? -67.81 -17.83 64.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.253 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -83.81 -12.98 54.87 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.564 1.165 . . . . 0.0 110.323 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 16.6 t-80 -74.14 -18.92 60.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.383 1.052 . . . . 0.0 109.573 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.88 -24.87 65.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 2.9 m -75.03 -25.43 58.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.437 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 14.7 t70 -74.98 -21.33 59.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.336 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 61.3 m -58.29 -22.43 52.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.938 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -54.98 -21.03 10.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 3.6 p -72.3 -19.11 19.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -70.23 -16.18 72.98 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.518 1.137 . . . . 0.0 111.004 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.485 HD23 ' C ' ' A' ' 35' ' ' LEU . 2.1 tt -75.1 -19.96 59.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 0.774 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.5 tmm? . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.574 1.171 . . . . 0.0 111.038 179.939 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 50.6 t -72.36 -24.36 22.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.09 58.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -24.42 58.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.369 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.01 -24.07 58.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.374 179.878 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -74.97 -23.99 58.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 0.0 109.286 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.04 -24.44 58.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.125 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -75.14 -25.57 58.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -75.09 -21.82 58.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.402 1.064 . . . . 0.0 110.935 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.53 1.143 . . . . 0.0 111.057 179.954 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.617 -0.512 . . . . 0.0 109.617 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.87 -21.67 60.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.424 1.078 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -69.85 -19.93 63.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.433 1.083 . . . . 0.0 110.34 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -69.84 -23.24 63.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.572 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.6 mtpt -65.95 -24.72 66.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.138 . . . . 0.0 109.265 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 32.4 m -75.06 -25.44 58.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.45 1.094 . . . . 0.0 110.326 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -75.01 -21.38 59.14 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.66 -22.11 43.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.059 179.928 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -20.37 59.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 110.994 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 59.3 t -62.41 -18.91 21.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -80.42 -13.98 80.87 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.483 1.115 . . . . 0.0 110.963 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.23 -16.01 41.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.453 0.737 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.125 . . . . 0.0 111.047 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 54.9 t -74.18 -24.37 19.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.05 -24.23 58.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 109.307 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.425 HD13 ' O ' ' A' ' 12' ' ' LEU . 1.9 tm? -75.06 -24.44 58.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.97 -24.13 58.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 6.9 mmmm -75.02 -23.89 58.26 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.359 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.32 58.16 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -75.04 -25.65 58.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -75.26 -21.73 58.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 111.003 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 179.967 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.614 -0.513 . . . . 0.0 109.614 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -18.1 64.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 3.7 ptm180 -65.4 -14.05 60.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.408 1.067 . . . . 0.0 110.273 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 2.2 p-80 -74.35 -14.84 60.93 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.17 . . . . 0.0 109.607 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.15 -24.88 60.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 2.5 m -74.95 -25.68 59.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.442 1.089 . . . . 0.0 110.394 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ASP . . . . . 0.48 ' O ' HG13 ' A' ' 33' ' ' VAL . 2.8 t70 -74.98 -21.21 59.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.355 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.66 -13.23 29.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -59.41 -14.58 12.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 110.975 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' VAL . . . . . 0.48 HG13 ' O ' ' A' ' 30' ' ' ASP . 16.9 m -55.07 -22.47 10.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.97 -14.99 64.29 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.526 1.141 . . . . 0.0 111.008 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.608 HD12 ' C ' ' A' ' 35' ' ' LEU . 0.9 OUTLIER -71.52 -15.95 62.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 0.768 . . . . 0.0 109.215 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 16.4 tmm? . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.416 1.072 . . . . 0.0 110.987 -179.979 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 46.2 mm-40 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.6 m -60.03 -24.87 31.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.13 -24.73 58.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.648 HD13 ' O ' ' A' ' 12' ' ' LEU . 2.6 tm? -74.94 -24.51 58.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.92 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.7 OUTLIER -75.05 -24.11 58.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 -179.955 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.2 tmtt? -75.1 -23.89 58.03 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.166 . . . . 0.0 109.24 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.32 58.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.92 HD12 ' HA ' ' A' ' 13' ' ' LEU . 4.3 mt -75.13 -25.53 58.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -75.27 -21.76 58.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.998 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.515 1.134 . . . . 0.0 110.976 179.997 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.609 -0.515 . . . . 0.0 109.609 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.19 -16.6 60.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.451 1.094 . . . . 0.0 109.321 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 28.8 ptt180 -65.25 -22.11 66.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 110.365 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 5.9 p-80 -58.95 -20.73 54.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.592 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.88 -24.8 62.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.244 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 87.4 m -74.99 -25.42 58.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -75.1 -21.22 59.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.59 -14.42 30.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.14 . . . . 0.0 110.005 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -63.6 -11.38 24.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 11.5 t -55.71 -22.39 12.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -75.85 -16.88 80.37 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.482 1.114 . . . . 0.0 110.963 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.97 15.86 9.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.432 0.725 . . . . 0.0 109.337 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 7.5 ptt? . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.971 -179.975 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 37.3 t -67.14 -24.61 32.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.0 -24.28 58.39 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.552 1.157 . . . . 0.0 109.265 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.673 ' O ' HD23 ' A' ' 12' ' ' LEU . 8.3 tt -75.08 -24.42 58.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.423 1.077 . . . . 0.0 109.291 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.774 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -75.1 -24.07 58.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.288 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.11 -23.73 57.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.568 1.168 . . . . 0.0 109.341 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.67 58.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.774 HD12 ' HA ' ' A' ' 13' ' ' LEU . 1.2 mt -74.98 -25.47 58.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.464 1.102 . . . . 0.0 109.349 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.15 -21.88 58.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.409 1.068 . . . . 0.0 111.047 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.49 1.119 . . . . 0.0 110.951 -179.964 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.621 -0.511 . . . . 0.0 109.621 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.79 -21.92 29.75 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.415 1.072 . . . . 0.0 109.321 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 -65.03 -17.54 64.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.401 1.063 . . . . 0.0 110.335 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -68.52 -20.04 64.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.585 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.4 -24.8 60.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.367 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 5.5 m -75.1 -25.37 58.45 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.506 1.129 . . . . 0.0 110.353 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -75.09 -21.27 59.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.9 t -72.54 -22.33 61.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 109.97 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 32' ' ' PHE . 0.1 OUTLIER -75.13 -20.44 59.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.443 1.089 . . . . 0.0 110.986 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.3 t -65.67 -18.42 23.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.445 1.09 . . . . 0.0 109.261 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.99 -15.12 81.55 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.445 1.091 . . . . 0.0 110.958 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -86.68 -19.44 29.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.245 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.977 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.278 -0.267 . . . . 0.0 110.278 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.81 -24.69 36.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.38 58.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -24.44 58.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.02 -24.14 58.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.98 -24.0 58.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.95 -24.41 58.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.3 mp -75.05 -25.74 58.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.258 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.09 -21.79 58.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 110.974 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.997 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 m170 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.589 -0.523 . . . . 0.0 109.589 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.81 -16.83 43.17 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.457 1.098 . . . . 0.0 109.354 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -81.03 -18.41 46.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 110.324 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -62.1 -19.59 63.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.617 179.896 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -24.94 64.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 78.8 m -75.12 -25.23 58.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 110.384 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -75.04 -21.38 59.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.14 . . . . 0.0 109.329 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.02 -19.04 16.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 110.043 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' PHE . . . . . 0.552 ' CD1' ' C ' ' A' ' 32' ' ' PHE . 0.0 OUTLIER -75.16 -13.01 60.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 111.006 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 24.4 t -66.48 -17.47 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.31 -11.4 85.55 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.471 1.107 . . . . 0.0 110.954 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 3.9 tp -70.1 -17.12 63.21 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.574 0.808 . . . . 0.0 109.241 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 111.088 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.247 -0.279 . . . . 0.0 110.247 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.1 p -61.15 -24.98 34.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.45 58.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.405 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 2.0 tp -75.07 -24.39 58.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.689 HD13 HD21 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -70.98 -31.6 68.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.29 -17.05 60.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.405 ' HB3' ' O ' ' A' ' 12' ' ' LEU . . . -70.21 -33.76 72.09 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.689 HD21 HD13 ' A' ' 13' ' ' LEU . 0.9 OUTLIER -75.06 -25.69 58.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.145 . . . . 0.0 109.361 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.22 -20.05 59.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 111.009 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 179.968 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 t-160 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.577 -0.527 . . . . 0.0 109.577 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.0 mmtm -67.77 -23.01 65.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -83.08 -19.12 37.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 110.362 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 3.1 t60 -58.43 -21.8 52.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 0.0 109.651 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.8 pttm -66.16 -24.8 66.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 17.3 m -75.12 -25.39 58.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.373 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.04 -21.27 59.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 56.2 m -60.5 -21.66 62.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.018 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 22.9 m-85 -69.99 -20.96 63.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 111.019 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 59.1 t -74.84 -16.64 16.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -82.38 -16.14 72.15 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.522 1.139 . . . . 0.0 110.976 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 11.3 mt -76.53 -21.75 55.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 0.786 . . . . 0.0 109.363 179.915 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 31.3 mtt . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 0.0 111.051 179.894 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.265 -0.272 . . . . 0.0 110.265 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.2 p -61.79 -24.52 34.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.347 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.03 -24.62 58.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.264 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.98 -24.65 58.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.802 ' HA ' HD23 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -75.03 -25.86 59.06 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 19.6 mmtt -75.16 -19.57 59.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.03 -31.41 61.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 109.264 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.802 HD23 ' HA ' ' A' ' 13' ' ' LEU . 0.6 OUTLIER -75.07 -22.84 58.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.344 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.13 -20.44 59.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 179.939 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 3.6 t-80 . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.594 -0.521 . . . . 0.0 109.594 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.14 -21.14 66.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.589 1.181 . . . . 0.0 109.333 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.01 -20.75 44.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -74.79 -21.27 59.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.445 1.091 . . . . 0.0 109.527 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -85.14 -23.38 28.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.272 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 33.6 m -61.19 -38.14 85.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.521 1.138 . . . . 0.0 110.416 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.54 -24.33 56.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.5 -21.37 25.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.961 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -56.42 -18.49 11.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.968 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 65.1 t -68.8 -20.12 24.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.34 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -81.37 -17.27 71.77 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.513 1.133 . . . . 0.0 111.068 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 8.5 tp -80.24 -21.98 42.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 0.768 . . . . 0.0 109.341 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 111.006 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.7 p -59.44 -25.3 30.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.284 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.08 -25.09 58.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.556 1.16 . . . . 0.0 109.274 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.446 ' O ' HD12 ' A' ' 16' ' ' LEU . 0.5 OUTLIER -75.09 -24.5 58.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.495 1.122 . . . . 0.0 109.225 -179.937 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.4 tp -74.98 -24.14 58.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.293 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 11.2 mmtp -75.04 -23.98 58.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.247 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.41 58.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.574 1.171 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.446 HD12 ' O ' ' A' ' 12' ' ' LEU . 1.3 mp -75.08 -25.64 58.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.13 -21.82 58.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 0.0 111.012 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.141 . . . . 0.0 111.031 179.964 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.574 -0.528 . . . . 0.0 109.574 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.65 -18.04 64.81 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.484 1.115 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 30.0 ptt180 -65.22 -14.55 60.94 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.431 1.082 . . . . 0.0 110.264 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 36.4 t-80 -74.59 -18.83 60.51 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.525 1.141 . . . . 0.0 109.565 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.4 tmtt? -67.11 -24.82 65.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.584 1.177 . . . . 0.0 109.361 179.92 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 29.8 p -75.06 -25.45 58.66 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 47.3 m-20 -75.02 -21.38 59.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 109.248 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.7 t -74.22 -22.49 59.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.447 1.092 . . . . 0.0 109.994 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.11 -20.8 59.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.99 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 53.6 t -74.77 -17.09 16.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -71.45 -17.68 76.42 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.507 1.129 . . . . 0.0 111.032 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.829 ' O ' HD12 ' A' ' 35' ' ' LEU . 0.4 OUTLIER -90.04 15.87 9.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 0.785 . . . . 0.0 109.292 -179.94 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 48.8 t -61.89 -24.73 35.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.429 1.081 . . . . 0.0 109.319 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.1 -24.44 58.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.242 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 5.5 tt -75.03 -23.9 58.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.542 HD13 ' O ' ' A' ' 13' ' ' LEU . 1.1 tm? -74.27 -29.01 61.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.18 -16.22 60.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 109.355 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.14 -33.33 61.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.455 HD22 ' O ' ' A' ' 13' ' ' LEU . 0.0 OUTLIER -75.18 -18.16 60.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.426 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -75.23 -21.6 58.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.916 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.527 1.142 . . . . 0.0 111.013 179.948 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.593 -0.521 . . . . 0.0 109.593 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.6 tttt -64.84 -16.02 62.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.566 1.167 . . . . 0.0 109.289 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ARG . . . . . 0.64 ' O ' HG22 ' A' ' 29' ' ' THR . 0.2 OUTLIER -64.92 -13.34 56.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 110.302 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.02 -13.62 60.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.649 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.2 tttm -82.0 -25.09 35.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.64 HG22 ' O ' ' A' ' 26' ' ' ARG . 1.5 t -75.1 -25.49 58.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 110.368 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -75.1 -21.3 58.99 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 51.9 m -57.15 -22.25 38.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.583 1.177 . . . . 0.0 110.037 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' PHE . . . . . 0.435 ' CE1' HD13 ' A' ' 35' ' ' LEU . 0.9 OUTLIER -55.01 -20.96 10.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 111.047 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 2.3 p -59.2 -22.44 22.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 109.254 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -67.27 -16.45 67.0 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 0.0 111.027 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.435 HD13 ' CE1' ' A' ' 32' ' ' PHE . 0.2 OUTLIER -76.09 -21.83 56.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 0.0 109.362 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.2 mmm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 110.949 179.989 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.7 p -66.45 -24.37 33.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.359 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.34 58.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.424 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER -74.97 -24.97 58.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.01 -32.44 69.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.9 mttt -75.76 -13.17 60.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 109.326 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ALA . . . . . 0.424 ' HB3' ' O ' ' A' ' 12' ' ' LEU . . . -75.11 -31.72 61.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.36 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 1.005 ' O ' HD22 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -75.31 -26.53 58.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 109.307 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.847 ' N ' HD13 ' A' ' 16' ' ' LEU . 0.1 OUTLIER -75.17 -17.63 60.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 111.016 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 O-C-N 124.517 1.135 . . . . 0.0 111.007 179.967 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 24' ' ' HIS . . . . . 0.402 ' ND1' ' N ' ' A' ' 25' ' ' LYS . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.638 -0.504 . . . . 0.0 109.638 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 0.402 ' N ' ' ND1' ' A' ' 24' ' ' HIS . 0.0 OUTLIER -67.09 -19.97 65.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 0.0 109.355 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.72 -18.96 56.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.267 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 5.9 m80 -74.75 -13.79 60.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.566 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.0 -24.76 62.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.32 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 1.1 t -75.01 -25.61 58.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.395 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -75.06 -21.33 59.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.23 -17.54 12.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' PHE . . . . . 0.53 ' CG ' ' O ' ' A' ' 32' ' ' PHE . 0.3 OUTLIER -75.15 -1.33 22.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.1 p -65.74 -16.89 21.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.98 -11.83 75.6 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.483 1.115 . . . . 0.0 110.978 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.92 15.87 9.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 0.733 . . . . 0.0 109.268 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 32.3 ttp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.424 1.078 . . . . 0.0 110.958 -179.991 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.0 p -74.3 -24.16 18.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.12 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.34 58.05 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.07 -24.57 58.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.538 1.149 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.483 HD23 ' O ' ' A' ' 13' ' ' LEU . 10.5 tt -75.06 -23.96 58.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.01 -24.07 58.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.12 -24.42 58.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.255 -179.926 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.8 mp -74.99 -25.61 58.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.334 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -75.24 -21.72 58.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 111.05 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 O-C-N 124.565 1.165 . . . . 0.0 111.028 179.977 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 t60 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.58 -0.526 . . . . 0.0 109.58 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.89 -23.33 28.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -85.08 -15.93 42.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.614 1.196 . . . . 0.0 110.251 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 -62.7 -20.79 65.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.582 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.8 mtmt -65.95 -25.03 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 16.4 m -75.09 -25.36 58.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.576 1.172 . . . . 0.0 110.364 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -74.99 -21.04 59.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.1 t -55.02 -19.18 6.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 109.967 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -67.24 -10.84 54.67 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.583 1.177 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 11.0 p -57.72 -22.45 18.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -74.25 -16.12 79.87 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.464 1.102 . . . . 0.0 111.045 179.911 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.748 HD13 ' O ' ' A' ' 35' ' ' LEU . 0.6 OUTLIER -73.53 -21.7 60.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 0.778 . . . . 0.0 109.323 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.69 -17.09 60.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 109.334 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.413 ' O ' ' CG1' ' A' ' 6' ' ' ILE . 1.5 m-20 -54.64 -20.43 8.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -74.0 -7.26 51.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.007 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 30.8 t -74.23 -22.43 59.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 109.974 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.413 ' CG1' ' O ' ' A' ' 3' ' ' ASP . 1.3 pp -74.98 -23.05 17.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -69.8 -23.01 63.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 110.26 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.24 -22.95 61.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.288 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -68.19 -23.22 64.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.325 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 57.9 t -63.65 -24.47 35.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.27 58.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -74.97 -24.45 58.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.33 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -75.01 -24.14 58.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.5 mtpt -75.06 -23.92 58.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.01 -24.44 58.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -75.1 -25.61 58.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.2 m-85 -75.03 -21.83 58.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -62.5 -17.72 57.44 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.506 1.129 . . . . 0.0 111.025 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 17.6 m-70 -70.75 -18.22 62.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 0.739 . . . . 0.0 109.626 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -74.65 -17.56 79.98 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.57 1.168 . . . . 0.0 110.969 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -68.2 -23.1 64.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 0.767 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 23.8 mt -70.38 -23.13 24.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.098 . . . . 0.0 109.274 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 7.8 t -81.18 -22.09 39.18 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.442 1.088 . . . . 0.0 109.983 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -85.0 -13.7 49.77 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.634 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.425 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 44.5 mttm -65.0 -18.62 65.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.346 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.0 ptm180 -80.7 -18.25 48.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 110.281 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.02 -22.3 59.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.608 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.425 ' CG ' ' O ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -73.58 -24.73 60.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 4.8 m -75.06 -25.53 58.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.1 . . . . 0.0 110.38 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -75.0 -21.34 59.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 t -74.34 -22.45 59.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.994 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -74.88 -16.85 60.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 73.2 t -67.25 -20.91 27.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.25 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -70.12 -17.45 73.88 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.525 1.141 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.6 -21.38 62.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.2 ttm . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 110.973 179.987 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.51 -19.66 64.95 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.534 1.146 . . . . 0.0 109.244 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.586 ' O ' HG23 ' A' ' 6' ' ' ILE . 63.8 m-20 -74.97 -15.81 60.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.28 -179.883 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 59.0 p -57.01 -20.73 25.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.987 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.54 -18.75 65.55 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.457 1.098 . . . . 0.0 110.011 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.586 HG23 ' O ' ' A' ' 3' ' ' ASP . 1.2 pp -73.58 -22.33 18.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 42.2 mt-10 -67.65 -10.52 52.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 110.317 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.96 -20.84 25.94 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 41.2 mm-40 -74.61 -23.22 58.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.599 1.187 . . . . 0.0 110.313 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 57.3 t -66.82 -24.33 32.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.165 . . . . 0.0 109.359 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.35 58.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 5.8 tp -74.94 -24.49 58.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mm? -75.05 -24.12 58.21 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.557 1.16 . . . . 0.0 109.309 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 8.3 mttp -74.98 -23.96 58.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.01 -24.43 58.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.501 HD13 ' HA ' ' A' ' 16' ' ' LEU . 1.1 mm? -75.06 -25.56 58.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.3 m-85 -75.11 -21.9 58.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 110.985 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.27 -17.47 52.69 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.586 1.178 . . . . 0.0 111.054 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.9 p-80 -72.83 -18.33 61.47 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.482 0.754 . . . . 0.0 109.6 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -84.5 -9.29 81.82 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.098 . . . . 0.0 111.002 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -75.15 -16.88 60.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 0.766 . . . . 0.0 110.274 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.7 pp -77.03 -17.96 14.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.56 1.162 . . . . 0.0 109.282 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -81.65 -19.1 42.43 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.546 1.154 . . . . 0.0 109.995 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -83.77 -16.18 45.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.644 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.1 mmtm -70.52 -19.0 62.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.77 -18.28 65.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.353 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 22.7 t-80 -72.31 -16.83 61.9 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 109.676 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 24.3 tttt -71.16 -23.44 62.06 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 16.6 p -74.95 -27.02 60.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.135 . . . . 0.0 110.408 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.07 -20.61 59.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.609 1.193 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -61.52 -21.14 63.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.997 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 17.4 m-85 -73.45 -3.83 29.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 111.046 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.9 p -58.5 -18.72 12.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.253 -179.929 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.62 -13.12 73.64 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.94 15.82 9.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.777 . . . . 0.0 109.308 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 110.981 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.07 -21.63 61.48 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -73.02 -18.29 61.36 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.345 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 41.8 m -60.58 -15.1 24.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.019 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.08 -22.33 27.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 0.0 110.003 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 4.1 tt -62.61 -17.97 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.842 ' O ' HG22 ' A' ' 10' ' ' VAL . 8.9 pt-20 -67.16 -11.41 57.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 110.271 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 10.7 mmtt -54.91 -21.29 11.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 47.5 mm-40 -64.5 -11.35 33.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.421 1.075 . . . . 0.0 110.245 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.842 HG22 ' O ' ' A' ' 7' ' ' GLU . 13.8 m -58.86 -25.08 28.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.93 58.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.1 -24.42 58.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.102 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.1 tp -75.05 -24.1 58.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.299 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -75.03 -23.95 58.23 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.98 -24.49 58.44 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.565 1.166 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.4 mp -74.95 -25.75 59.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.575 1.172 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.9 m-85 -75.02 -21.72 58.9 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.536 1.148 . . . . 0.0 111.034 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -59.63 -17.65 42.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.505 1.128 . . . . 0.0 110.967 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.658 ' O ' HG22 ' A' ' 22' ' ' ILE . 1.2 p-80 -72.52 -15.53 61.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.428 0.722 . . . . 0.0 109.634 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -74.44 -17.6 79.81 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.511 1.132 . . . . 0.0 110.957 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -66.13 -15.82 63.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 0.738 . . . . 0.0 110.273 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.658 HG22 ' O ' ' A' ' 19' ' ' HIS . 0.9 OUTLIER -85.06 7.84 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.428 1.08 . . . . 0.0 109.267 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 86.5 p -84.99 -22.37 29.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 109.966 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 26.9 m170 -65.42 -22.18 66.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.652 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.5 tptt -70.25 -21.8 62.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.372 1.045 . . . . 0.0 109.279 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ARG . . . . . 0.579 ' O ' HG22 ' A' ' 29' ' ' THR . 0.0 OUTLIER -83.67 -21.43 32.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.554 1.159 . . . . 0.0 110.317 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 6.1 t60 -66.23 -14.78 62.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.181 . . . . 0.0 109.644 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.24 -24.63 40.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 179.913 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.579 HG22 ' O ' ' A' ' 26' ' ' ARG . 1.2 t -75.08 -25.2 58.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.442 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -75.13 -22.69 58.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -62.76 -13.16 29.58 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.496 1.122 . . . . 0.0 109.99 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 6.1 p90 -54.97 -20.04 8.15 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.461 1.101 . . . . 0.0 111.077 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.427 ' O ' ' CG ' ' A' ' 36' ' ' MET . 9.6 p -58.2 -22.22 19.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.428 1.08 . . . . 0.0 109.254 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.89 -17.63 62.95 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.551 1.157 . . . . 0.0 110.963 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 4.9 mp -74.48 -22.84 58.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 0.774 . . . . 0.0 109.358 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' MET . . . . . 0.427 ' CG ' ' O ' ' A' ' 33' ' ' VAL . 1.2 ptm . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.936 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.53 -16.32 62.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.622 1.201 . . . . 0.0 109.31 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.476 ' O ' HG22 ' A' ' 6' ' ' ILE . 72.3 m-20 -62.76 -16.11 56.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 97.6 p -55.48 -21.76 17.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 109.983 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -58.83 -21.73 57.2 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.521 1.138 . . . . 0.0 109.955 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.476 HG22 ' O ' ' A' ' 3' ' ' ASP . 1.9 tt -61.67 -19.6 21.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.828 ' O ' HG12 ' A' ' 10' ' ' VAL . 0.0 OUTLIER -64.41 -11.9 37.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 110.28 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.95 -20.5 66.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.327 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.81 -15.53 54.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.286 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.828 HG12 ' O ' ' A' ' 7' ' ' GLU . 9.9 p -74.67 -24.39 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.13 58.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 109.356 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.488 ' O ' HD12 ' A' ' 16' ' ' LEU . 1.0 OUTLIER -75.05 -24.47 58.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.97 -24.26 58.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.579 1.174 . . . . 0.0 109.327 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.07 -23.68 58.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.13 -24.56 58.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 109.234 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.488 HD12 ' O ' ' A' ' 12' ' ' LEU . 1.1 mp -75.11 -25.43 58.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.21 -21.71 58.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.436 1.085 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -60.03 -14.86 33.56 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.485 1.116 . . . . 0.0 110.971 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.579 ' O ' HG22 ' A' ' 22' ' ' ILE . 1.6 m170 -83.82 -20.41 33.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 0.75 . . . . 0.0 109.547 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -79.3 -16.15 78.82 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.607 1.192 . . . . 0.0 111.049 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -11.61 61.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 0.747 . . . . 0.0 110.314 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.579 HG22 ' O ' ' A' ' 19' ' ' HIS . 0.6 OUTLIER -82.08 -16.69 11.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.421 1.076 . . . . 0.0 109.365 179.928 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.8 -13.92 60.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 110.036 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 3.9 m80 -65.23 -17.51 64.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 109.581 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.4 tttt -75.41 -22.31 57.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ARG . . . . . 0.644 ' O ' HG22 ' A' ' 29' ' ' THR . 0.0 OUTLIER -82.11 -17.55 46.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.571 1.169 . . . . 0.0 110.301 -179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -61.91 -23.18 66.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.115 . . . . 0.0 109.56 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.6 tmtt? -67.83 -24.73 65.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 -179.917 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.644 HG22 ' O ' ' A' ' 26' ' ' ARG . 1.3 t -75.06 -25.42 58.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.358 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -75.06 -21.28 59.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.404 1.065 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.3 t -58.49 -19.8 40.23 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.983 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -55.08 -18.06 4.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 111.033 179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 8.8 p -63.72 -17.35 20.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.49 -16.88 79.84 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.469 HD23 ' C ' ' A' ' 35' ' ' LEU . 1.3 tt -84.37 -21.18 30.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 0.742 . . . . 0.0 109.33 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 24.8 ttp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.974 -179.975 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.43 -18.72 62.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -72.4 -17.17 61.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.71 -17.3 61.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 110.008 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.42 -14.2 55.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.993 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.5 pp -71.99 -16.55 18.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.692 ' O ' HG13 ' A' ' 10' ' ' VAL . 1.6 mm-40 -73.37 -6.05 43.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 110.349 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.0 -17.68 60.49 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.421 1.076 . . . . 0.0 109.314 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 9.5 pt20 -58.62 -16.62 16.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 110.323 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.692 HG13 ' O ' ' A' ' 7' ' ' GLU . 12.6 m -59.17 -24.9 28.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.48 1.113 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.67 58.17 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.546 1.154 . . . . 0.0 109.273 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -24.39 58.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.766 ' HA ' HD12 ' A' ' 16' ' ' LEU . 3.6 tt -74.99 -24.22 58.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 109.28 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 3.0 tmtm? -74.95 -23.96 58.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.306 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.0 -24.47 58.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.344 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.766 HD12 ' HA ' ' A' ' 13' ' ' LEU . 1.2 mt -75.08 -25.57 58.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -21.77 58.65 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -63.48 -15.61 57.38 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.8 m-70 -84.64 -13.65 50.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 0.776 . . . . 0.0 109.589 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -76.53 -14.47 82.41 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.525 1.141 . . . . 0.0 110.936 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 8.1 pt20 -71.2 -9.46 58.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 0.771 . . . . 0.0 110.315 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -78.15 -16.39 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 0.0 109.275 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 64.0 p -68.07 -11.39 58.94 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.471 1.107 . . . . 0.0 109.999 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -76.62 -13.57 60.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.582 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.8 tttp -71.24 -15.83 62.46 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.427 1.079 . . . . 0.0 109.281 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.3 ptt180 -70.55 -19.28 62.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.393 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -62.14 -18.68 61.61 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.538 1.148 . . . . 0.0 109.541 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.33 -24.83 62.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.504 1.128 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.598 ' O ' ' CD1' ' A' ' 32' ' ' PHE . 4.3 m -75.09 -25.43 58.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 110.407 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -74.94 -21.32 59.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.082 . . . . 0.0 109.322 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -65.41 -18.77 65.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' PHE . . . . . 0.598 ' CD1' ' O ' ' A' ' 29' ' ' THR . 0.2 OUTLIER -62.77 -12.4 23.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 111.018 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.3 p -56.38 -20.67 10.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.283 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.47 -13.54 73.09 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.503 1.127 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 5.4 tp -83.47 -23.04 32.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.552 0.795 . . . . 0.0 109.304 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 1.7 ptt? . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 110.995 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.4 t70 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.7 -17.43 61.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.59 ' O ' HG22 ' A' ' 6' ' ' ILE . 26.3 m-20 -65.67 -17.85 64.9 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.287 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 14.6 t -71.79 -9.13 57.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 109.957 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 t -69.34 -13.81 62.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 109.987 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.59 HG22 ' O ' ' A' ' 3' ' ' ASP . 3.6 tt -74.52 -22.08 17.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.562 1.164 . . . . 0.0 109.327 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -70.83 -9.28 57.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.449 1.093 . . . . 0.0 110.296 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.5 tptp -62.21 -20.99 64.76 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.494 1.121 . . . . 0.0 109.245 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.44 -13.01 25.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.32 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 10.1 t -59.54 -24.91 29.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 109.339 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.12 -24.78 58.07 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -24.44 58.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.6 tp -74.99 -24.14 58.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 22.9 mttm -75.03 -23.99 58.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.98 -24.34 58.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.342 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -75.07 -25.64 58.78 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.15 -21.83 58.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -64.16 -17.02 60.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 21.5 m-70 -82.83 -13.46 56.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 0.8 . . . . 0.0 109.62 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -83.9 -8.34 84.34 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.508 1.13 . . . . 0.0 110.947 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -75.26 -9.78 58.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 0.771 . . . . 0.0 110.264 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 tp -84.78 -22.75 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.579 1.174 . . . . 0.0 109.297 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 13.1 p -85.05 -9.0 58.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.928 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -65.05 -15.46 62.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 109.587 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.41 ' N ' ' HD3' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -64.98 -14.98 61.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 179.973 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.8 ppt_? -71.54 -12.11 61.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.553 1.158 . . . . 0.0 110.321 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -74.85 -20.02 59.92 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 109.546 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -67.71 -24.78 65.43 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.496 1.123 . . . . 0.0 109.378 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 15.2 m -75.06 -25.5 58.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 110.401 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.0 -21.31 59.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.345 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.15 -22.12 15.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 109.97 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -54.88 -20.06 7.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 111.037 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 8.5 p -58.74 -18.04 11.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.78 -11.99 75.74 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.462 1.101 . . . . 0.0 111.045 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.97 15.86 9.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 0.724 . . . . 0.0 109.336 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.2 ptp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 111.017 179.989 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -62.72 -14.72 47.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 21.3 m-20 -61.6 -15.57 40.39 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.502 1.126 . . . . 0.0 109.24 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.39 -8.17 44.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.556 1.16 . . . . 0.0 109.905 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.1 p -59.63 -19.79 51.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 110.026 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.9 pp -74.93 -23.1 17.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.247 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -75.05 -2.22 26.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.335 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.4 mmtt -62.15 -22.06 65.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.342 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 27.7 mm100 -65.58 -21.63 66.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.48 ' HA ' HD12 ' A' ' 13' ' ' LEU . 40.5 t -73.19 -24.28 20.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.229 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.12 58.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.07 -24.65 58.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.596 1.185 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.805 ' HA ' HD23 ' A' ' 16' ' ' LEU . 21.5 mt -75.15 -25.64 58.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.32 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 2.3 mttm -75.16 -19.78 59.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.339 179.9 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.06 -31.18 61.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.805 HD23 ' HA ' ' A' ' 13' ' ' LEU . 0.6 OUTLIER -75.13 -21.38 58.88 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.55 1.156 . . . . 0.0 109.347 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -20.57 59.27 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.445 1.091 . . . . 0.0 111.022 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.1 -17.66 52.64 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.519 1.137 . . . . 0.0 111.016 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.62 ' O ' HG22 ' A' ' 22' ' ' ILE . 6.9 t-80 -72.74 -19.45 61.38 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 0.744 . . . . 0.0 109.582 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -85.02 -17.17 63.58 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.546 1.154 . . . . 0.0 110.939 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -82.4 -21.56 35.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 110.273 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.62 HG22 ' O ' ' A' ' 19' ' ' HIS . 6.8 tt -85.03 7.83 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.341 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' SER . . . . . 0.425 ' O ' ' CG ' ' A' ' 26' ' ' ARG . 69.2 m -83.49 -21.12 32.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.97 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -82.26 -17.53 45.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.625 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -65.92 -21.0 66.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 109.311 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ARG . . . . . 0.425 ' CG ' ' O ' ' A' ' 23' ' ' SER . 4.0 ppt_? -69.82 -22.03 63.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.096 . . . . 0.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -72.35 -20.73 61.42 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 0.0 109.615 179.934 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.3 ttpt -67.76 -24.69 65.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 109.327 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 21.4 m -75.11 -25.37 58.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 0.0 110.365 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 77.1 m-20 -74.99 -21.49 59.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.09 . . . . 0.0 109.317 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.27 -22.5 59.28 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.55 1.156 . . . . 0.0 110.002 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -74.79 -10.51 59.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.99 -179.915 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.1 t -73.81 -18.22 17.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -81.63 -15.03 76.82 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.476 1.11 . . . . 0.0 111.031 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.478 HD13 ' O ' ' A' ' 35' ' ' LEU . 0.2 OUTLIER -71.13 -21.02 62.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 109.265 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.2 mmm . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -75.0 -16.21 60.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.237 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -69.33 -15.64 63.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.1 . . . . 0.0 109.281 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.3 m -57.43 -17.45 13.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.455 1.097 . . . . 0.0 109.989 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.5 p -67.52 -12.25 59.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 110.024 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.3 tp -74.28 -15.85 16.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 109.331 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.6 ' O ' HG22 ' A' ' 10' ' ' VAL . 6.9 pt-20 -73.92 -12.64 60.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.145 . . . . 0.0 110.258 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.0 mmtt -72.36 -14.26 61.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.1 -8.31 37.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 110.282 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.6 HG22 ' O ' ' A' ' 7' ' ' GLU . 15.8 m -59.22 -24.37 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.07 -27.82 60.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.26 -19.3 59.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.401 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.8 OUTLIER -75.09 -27.85 60.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LYS . . . . . 0.471 ' C ' ' CD ' ' A' ' 14' ' ' LYS . 0.0 OUTLIER -75.11 -24.87 58.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.271 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.53 -24.24 60.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.445 ' O ' ' ND1' ' A' ' 19' ' ' HIS . 38.4 mt -75.09 -25.59 58.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.394 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.27 -21.67 58.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.965 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -67.49 -17.49 68.74 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.558 1.161 . . . . 0.0 110.992 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.445 ' ND1' ' O ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -79.1 -18.17 53.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 0.742 . . . . 0.0 109.542 -179.959 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -82.94 -14.73 74.47 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.129 . . . . 0.0 111.004 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.4 mp0 -72.33 -19.52 61.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 0.742 . . . . 0.0 110.331 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.5 -16.37 12.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -73.01 -14.44 61.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.986 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 14.7 m-70 -65.57 -13.81 59.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.603 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.82 -15.9 61.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ARG . . . . . 0.879 ' O ' HG22 ' A' ' 29' ' ' THR . 8.1 ptm180 -68.49 -22.23 64.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.162 . . . . 0.0 110.311 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -56.49 -21.05 23.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.615 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.69 -24.79 64.54 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.536 1.148 . . . . 0.0 109.289 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.879 HG22 ' O ' ' A' ' 26' ' ' ARG . 6.4 t -75.06 -25.36 58.59 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 110.408 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ASP . . . . . 0.642 ' O ' HG12 ' A' ' 33' ' ' VAL . 0.3 OUTLIER -75.07 -21.34 59.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 59.4 m -58.96 -22.36 60.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.563 1.164 . . . . 0.0 109.985 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 20.8 m-85 -71.55 -6.29 39.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 111.017 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.642 HG12 ' O ' ' A' ' 30' ' ' ASP . 9.0 p -69.54 -18.34 22.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.97 -15.22 64.62 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.441 1.088 . . . . 0.0 111.017 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.06 -20.49 60.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.51 -14.8 32.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 1.135 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.734 ' O ' HG22 ' A' ' 6' ' ' ILE . 32.0 m-20 -68.83 -16.47 63.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 51.7 m -55.98 -19.37 12.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 110.025 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.88 -18.62 64.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.961 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.734 HG22 ' O ' ' A' ' 3' ' ' ASP . 0.5 OUTLIER -73.27 -20.85 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.343 179.955 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.755 ' O ' HG22 ' A' ' 10' ' ' VAL . 7.1 mm-40 -67.1 -10.57 51.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 20.0 mtmt -59.48 -18.3 38.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 26.1 mm100 -68.13 -8.4 38.06 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.536 1.147 . . . . 0.0 110.287 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.755 HG22 ' O ' ' A' ' 7' ' ' GLU . 14.2 m -59.03 -25.03 28.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 109.274 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -25.21 58.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.0 -24.69 58.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.374 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.712 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.9 OUTLIER -74.8 -24.37 58.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.03 -23.49 58.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.91 -25.2 58.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.234 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.712 HD12 ' HA ' ' A' ' 13' ' ' LEU . 1.1 mt -75.02 -25.07 58.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -75.05 -21.73 58.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 111.005 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -58.72 -15.44 26.51 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.528 1.143 . . . . 0.0 111.035 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -84.51 -21.53 30.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 0.803 . . . . 0.0 109.549 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -84.59 -14.12 71.36 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.505 1.128 . . . . 0.0 111.061 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 63.1 mt-30 -65.38 -17.41 64.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 0.792 . . . . 0.0 110.261 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.424 HD12 ' C ' ' A' ' 22' ' ' ILE . 2.3 pp -69.53 -19.33 23.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.68 -10.58 57.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.967 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -68.48 -16.13 63.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.633 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.9 mtmp? -67.81 -17.83 64.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.253 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -83.81 -12.98 54.87 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.564 1.165 . . . . 0.0 110.323 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 16.6 t-80 -74.14 -18.92 60.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.383 1.052 . . . . 0.0 109.573 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.88 -24.87 65.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 2.9 m -75.03 -25.43 58.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.437 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 14.7 t70 -74.98 -21.33 59.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.336 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 61.3 m -58.29 -22.43 52.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.938 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -54.98 -21.03 10.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 3.6 p -72.3 -19.11 19.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -70.23 -16.18 72.98 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.518 1.137 . . . . 0.0 111.004 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.485 HD23 ' C ' ' A' ' 35' ' ' LEU . 2.1 tt -75.1 -19.96 59.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 0.774 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.5 tmm? . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.574 1.171 . . . . 0.0 111.038 179.939 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.18 -16.84 60.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.226 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -63.08 -16.52 60.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -55.34 -20.02 10.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.167 . . . . 0.0 109.954 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 22.9 t -56.8 -20.61 23.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.979 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.0 pp -68.75 -22.64 26.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -59.7 -18.37 41.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.304 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -68.57 -22.97 64.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -57.66 -23.3 50.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 -179.912 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 50.6 t -72.36 -24.36 22.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.09 58.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -24.42 58.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.369 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.01 -24.07 58.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.374 179.878 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -74.97 -23.99 58.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 0.0 109.286 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.04 -24.44 58.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.125 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -75.14 -25.57 58.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -75.09 -21.82 58.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.402 1.064 . . . . 0.0 110.935 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -62.61 -17.72 57.8 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.53 1.143 . . . . 0.0 111.057 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 34.8 t60 -69.46 -16.07 63.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.516 0.774 . . . . 0.0 109.604 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -71.42 -15.66 75.21 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.571 1.169 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.3 mp0 -71.26 -17.3 62.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 0.769 . . . . 0.0 110.324 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 21.6 mm -73.9 -15.99 16.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -69.28 -15.86 63.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 109.952 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.27 -15.86 63.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.617 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.87 -21.67 60.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.424 1.078 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -69.85 -19.93 63.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.433 1.083 . . . . 0.0 110.34 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -69.84 -23.24 63.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.572 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.6 mtpt -65.95 -24.72 66.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.138 . . . . 0.0 109.265 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 32.4 m -75.06 -25.44 58.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.45 1.094 . . . . 0.0 110.326 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -75.01 -21.38 59.14 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.66 -22.11 43.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.059 179.928 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -20.37 59.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 110.994 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 59.3 t -62.41 -18.91 21.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -80.42 -13.98 80.87 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.483 1.115 . . . . 0.0 110.963 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.23 -16.01 41.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.453 0.737 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.125 . . . . 0.0 111.047 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.11 -20.22 60.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -56.77 -19.54 17.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.155 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 15.0 m -60.19 -15.21 22.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.05 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 m -61.74 -22.2 65.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.154 . . . . 0.0 110.037 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.7 pp -58.73 -19.78 15.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.155 . . . . 0.0 109.331 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 35.3 mt-10 -74.91 -2.19 25.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.447 1.092 . . . . 0.0 110.287 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -20.08 63.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.138 . . . . 0.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 -66.54 -21.37 66.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 110.293 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 54.9 t -74.18 -24.37 19.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.05 -24.23 58.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 109.307 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.425 HD13 ' O ' ' A' ' 12' ' ' LEU . 1.9 tm? -75.06 -24.44 58.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.97 -24.13 58.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 6.9 mmmm -75.02 -23.89 58.26 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.359 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.32 58.16 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -75.04 -25.65 58.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -75.26 -21.73 58.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 111.003 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -73.46 -12.86 80.22 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -74.67 -13.9 60.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.453 0.737 . . . . 0.0 109.624 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -84.13 -8.73 83.4 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.565 1.165 . . . . 0.0 111.007 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 -74.2 -10.41 59.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 0.768 . . . . 0.0 110.338 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.401 ' C ' HD12 ' A' ' 22' ' ' ILE . 2.2 pp -75.0 -18.38 16.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 47.6 t -79.12 -4.81 52.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 110.035 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -84.01 -13.25 53.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.614 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -18.1 64.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 3.7 ptm180 -65.4 -14.05 60.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.408 1.067 . . . . 0.0 110.273 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 2.2 p-80 -74.35 -14.84 60.93 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.17 . . . . 0.0 109.607 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.15 -24.88 60.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 2.5 m -74.95 -25.68 59.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.442 1.089 . . . . 0.0 110.394 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ASP . . . . . 0.48 ' O ' HG13 ' A' ' 33' ' ' VAL . 2.8 t70 -74.98 -21.21 59.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.355 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.66 -13.23 29.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -59.41 -14.58 12.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 110.975 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.48 HG13 ' O ' ' A' ' 30' ' ' ASP . 16.9 m -55.07 -22.47 10.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.97 -14.99 64.29 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.526 1.141 . . . . 0.0 111.008 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.608 HD12 ' C ' ' A' ' 35' ' ' LEU . 0.9 OUTLIER -71.52 -15.95 62.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 0.768 . . . . 0.0 109.215 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 16.4 tmm? . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.416 1.072 . . . . 0.0 110.987 -179.979 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -66.35 -16.37 64.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.775 ' O ' HG23 ' A' ' 6' ' ' ILE . 0.8 OUTLIER -74.68 -16.03 60.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 69.3 m -55.68 -18.95 9.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 110.002 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -57.33 -18.68 18.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 0.0 109.957 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.775 HG23 ' O ' ' A' ' 3' ' ' ASP . 9.3 pt -68.55 -19.54 24.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.739 ' O ' HG13 ' A' ' 10' ' ' VAL . 3.7 mt-10 -60.8 -14.78 23.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 110.327 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.1 ptmm? -74.23 -15.72 60.98 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.445 1.091 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 46.2 mm-40 -64.32 -14.27 55.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.561 1.163 . . . . 0.0 110.315 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.739 HG13 ' O ' ' A' ' 7' ' ' GLU . 13.6 m -60.03 -24.87 31.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.13 -24.73 58.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.648 HD13 ' O ' ' A' ' 12' ' ' LEU . 2.6 tm? -74.94 -24.51 58.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.92 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.7 OUTLIER -75.05 -24.11 58.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 -179.955 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.2 tmtt? -75.1 -23.89 58.03 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.166 . . . . 0.0 109.24 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.32 58.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.92 HD12 ' HA ' ' A' ' 13' ' ' LEU . 4.3 mt -75.13 -25.53 58.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -75.27 -21.76 58.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.998 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -74.91 -17.0 80.21 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.515 1.134 . . . . 0.0 110.976 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.951 ' O ' HG22 ' A' ' 22' ' ' ILE . 2.5 t60 -65.77 -19.98 66.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 0.791 . . . . 0.0 109.595 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -67.23 -17.33 68.06 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.406 1.066 . . . . 0.0 110.986 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -83.73 -22.91 31.83 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.416 0.715 . . . . 0.0 110.297 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.951 HG22 ' O ' ' A' ' 19' ' ' HIS . 2.7 tt -85.09 7.92 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.464 1.103 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 53.6 p -71.57 -20.47 62.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.012 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -74.29 -13.11 60.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.538 1.149 . . . . 0.0 109.609 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.19 -16.6 60.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.451 1.094 . . . . 0.0 109.321 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 28.8 ptt180 -65.25 -22.11 66.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 110.365 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 5.9 p-80 -58.95 -20.73 54.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.592 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.88 -24.8 62.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.244 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 87.4 m -74.99 -25.42 58.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -75.1 -21.22 59.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.59 -14.42 30.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.14 . . . . 0.0 110.005 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -63.6 -11.38 24.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 11.5 t -55.71 -22.39 12.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -75.85 -16.88 80.37 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.482 1.114 . . . . 0.0 110.963 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.97 15.86 9.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.432 0.725 . . . . 0.0 109.337 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 7.5 ptt? . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.971 -179.975 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.8 -15.86 60.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.115 . . . . 0.0 109.326 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.403 ' O ' HG22 ' A' ' 6' ' ' ILE . 0.8 OUTLIER -54.14 -20.58 6.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -59.77 -20.25 55.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.56 1.163 . . . . 0.0 109.987 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.4 t -74.96 -19.63 60.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.51 1.132 . . . . 0.0 109.968 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.403 HG22 ' O ' ' A' ' 3' ' ' ASP . 0.6 OUTLIER -55.77 -21.44 10.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -64.57 -12.81 48.94 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 1.124 . . . . 0.0 110.32 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.93 -23.04 58.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.24 -16.75 61.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.446 1.091 . . . . 0.0 110.274 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 37.3 t -67.14 -24.61 32.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.0 -24.28 58.39 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.552 1.157 . . . . 0.0 109.265 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.673 ' O ' HD23 ' A' ' 12' ' ' LEU . 8.3 tt -75.08 -24.42 58.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.423 1.077 . . . . 0.0 109.291 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.774 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -75.1 -24.07 58.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.288 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.11 -23.73 57.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.568 1.168 . . . . 0.0 109.341 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.67 58.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.774 HD12 ' HA ' ' A' ' 13' ' ' LEU . 1.2 mt -74.98 -25.47 58.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.464 1.102 . . . . 0.0 109.349 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.15 -21.88 58.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.409 1.068 . . . . 0.0 111.047 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -72.61 -10.08 75.27 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.49 1.119 . . . . 0.0 110.951 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -78.19 -13.4 59.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 0.0 109.565 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -80.29 -10.51 85.32 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.477 1.111 . . . . 0.0 111.004 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 4.3 tm0? -77.4 -18.0 57.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 0.739 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 pp -79.93 -16.57 12.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.098 . . . . 0.0 109.317 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 23.3 t -67.29 -10.44 50.79 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.417 1.073 . . . . 0.0 109.976 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -79.9 -17.12 53.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.621 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.79 -21.92 29.75 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.415 1.072 . . . . 0.0 109.321 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 -65.03 -17.54 64.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.401 1.063 . . . . 0.0 110.335 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -68.52 -20.04 64.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.585 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.4 -24.8 60.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.367 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 5.5 m -75.1 -25.37 58.45 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.506 1.129 . . . . 0.0 110.353 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -75.09 -21.27 59.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.9 t -72.54 -22.33 61.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 109.97 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 32' ' ' PHE . 0.1 OUTLIER -75.13 -20.44 59.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.443 1.089 . . . . 0.0 110.986 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.3 t -65.67 -18.42 23.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.445 1.09 . . . . 0.0 109.261 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.99 -15.12 81.55 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.445 1.091 . . . . 0.0 110.958 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -86.68 -19.44 29.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.245 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.977 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 54.1 m-20 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -62.23 -16.29 52.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.35 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.415 ' O ' ' CG1' ' A' ' 6' ' ' ILE . 9.8 t0 -58.22 -18.61 27.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.082 . . . . 0.0 109.334 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.52 -15.7 60.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.413 1.071 . . . . 0.0 110.034 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -73.83 -20.71 60.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 110.031 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.428 HD12 ' C ' ' A' ' 6' ' ' ILE . 1.7 pp -58.83 -20.95 17.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.436 1.085 . . . . 0.0 109.355 179.925 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 20.2 mm-40 -66.23 -19.39 65.81 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.569 1.168 . . . . 0.0 110.327 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.76 -22.38 64.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 -61.12 -16.68 46.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.092 . . . . 0.0 110.278 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.81 -24.69 36.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.38 58.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -24.44 58.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.02 -24.14 58.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.98 -24.0 58.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.95 -24.41 58.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.3 mp -75.05 -25.74 58.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.258 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.09 -21.79 58.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 110.974 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -70.04 -17.59 73.85 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -68.15 -22.08 64.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 0.774 . . . . 0.0 109.646 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -84.53 -15.13 69.19 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.527 1.142 . . . . 0.0 111.016 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 1.6 tm0? -70.14 -22.75 62.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 0.768 . . . . 0.0 110.243 -179.9 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 13.7 mt -84.46 -20.13 8.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 47.7 t -77.44 -20.42 54.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.445 1.09 . . . . 0.0 109.985 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 m170 -80.18 -20.59 44.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.589 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.81 -16.83 43.17 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.457 1.098 . . . . 0.0 109.354 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -81.03 -18.41 46.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 110.324 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -62.1 -19.59 63.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.617 179.896 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -24.94 64.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 78.8 m -75.12 -25.23 58.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 110.384 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -75.04 -21.38 59.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.14 . . . . 0.0 109.329 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.02 -19.04 16.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 110.043 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' PHE . . . . . 0.552 ' CD1' ' C ' ' A' ' 32' ' ' PHE . 0.0 OUTLIER -75.16 -13.01 60.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 111.006 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 24.4 t -66.48 -17.47 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.31 -11.4 85.55 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.471 1.107 . . . . 0.0 110.954 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 3.9 tp -70.1 -17.12 63.21 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.574 0.808 . . . . 0.0 109.241 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 111.088 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 34.3 t0 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.11 -16.18 61.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.494 1.121 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -71.7 -16.64 62.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.116 . . . . 0.0 109.345 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -67.28 -9.49 41.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.018 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 10.1 p -56.38 -18.31 10.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.994 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 3.5 pt -72.25 -16.04 18.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.85 -16.36 63.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 110.245 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.4 -22.7 65.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 109.266 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 -59.49 -15.29 16.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 110.247 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.1 p -61.15 -24.98 34.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.45 58.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.405 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 2.0 tp -75.07 -24.39 58.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.689 HD13 HD21 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -70.98 -31.6 68.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.29 -17.05 60.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.405 ' HB3' ' O ' ' A' ' 12' ' ' LEU . . . -70.21 -33.76 72.09 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.689 HD21 HD13 ' A' ' 13' ' ' LEU . 0.9 OUTLIER -75.06 -25.69 58.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.145 . . . . 0.0 109.361 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.22 -20.05 59.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 111.009 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.41 -14.55 42.01 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.985 ' O ' HG22 ' A' ' 22' ' ' ILE . 0.6 OUTLIER -81.2 -20.29 41.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.461 0.741 . . . . 0.0 109.555 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -67.05 -17.62 68.01 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.549 1.156 . . . . 0.0 110.978 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -73.6 -21.97 60.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 0.783 . . . . 0.0 110.296 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.985 HG22 ' O ' ' A' ' 19' ' ' HIS . 2.7 tt -85.04 7.86 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.87 -22.01 29.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.986 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 t-160 -65.24 -22.97 66.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 109.577 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.0 mmtm -67.77 -23.01 65.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -83.08 -19.12 37.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 110.362 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 3.1 t60 -58.43 -21.8 52.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 0.0 109.651 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.8 pttm -66.16 -24.8 66.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 17.3 m -75.12 -25.39 58.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.373 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.04 -21.27 59.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 56.2 m -60.5 -21.66 62.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.018 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 22.9 m-85 -69.99 -20.96 63.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 111.019 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 59.1 t -74.84 -16.64 16.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -82.38 -16.14 72.15 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.522 1.139 . . . . 0.0 110.976 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 11.3 mt -76.53 -21.75 55.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 0.786 . . . . 0.0 109.363 179.915 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 31.3 mtt . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 0.0 111.051 179.894 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 27.5 m-20 . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -56.99 -18.07 12.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -54.8 -20.14 7.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.462 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 4.2 m -58.61 -17.66 23.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.031 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -21.68 61.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.988 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.7 tp -58.97 -22.64 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.379 179.89 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.587 ' O ' HG12 ' A' ' 10' ' ' VAL . 0.5 OUTLIER -60.7 -14.53 21.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.414 1.071 . . . . 0.0 110.327 179.955 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.2 mttt -66.14 -22.37 66.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -56.97 -17.81 11.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.265 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.587 HG12 ' O ' ' A' ' 7' ' ' GLU . 11.2 p -61.79 -24.52 34.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.347 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.03 -24.62 58.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.264 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.98 -24.65 58.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.802 ' HA ' HD23 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -75.03 -25.86 59.06 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 19.6 mmtt -75.16 -19.57 59.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.03 -31.41 61.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 109.264 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.802 HD23 ' HA ' ' A' ' 13' ' ' LEU . 0.6 OUTLIER -75.07 -22.84 58.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.344 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.13 -20.44 59.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.65 -17.41 53.87 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.505 ' O ' HG22 ' A' ' 22' ' ' ILE . 0.1 OUTLIER -70.41 -15.38 62.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 0.76 . . . . 0.0 109.607 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -74.16 -16.39 79.68 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.546 1.154 . . . . 0.0 111.068 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -71.28 -18.73 62.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 0.766 . . . . 0.0 110.257 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.505 HG22 ' O ' ' A' ' 19' ' ' HIS . 1.0 OUTLIER -65.26 -21.8 30.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 23' ' ' SER . . . . . 0.416 ' O ' ' CG ' ' A' ' 26' ' ' ARG . 0.4 OUTLIER -67.42 -16.04 64.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 110.011 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 3.6 t-80 -80.38 -17.57 51.51 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.56 1.163 . . . . 0.0 109.594 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.14 -21.14 66.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.589 1.181 . . . . 0.0 109.333 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ARG . . . . . 0.416 ' CG ' ' O ' ' A' ' 23' ' ' SER . 0.0 OUTLIER -80.01 -20.75 44.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -74.79 -21.27 59.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.445 1.091 . . . . 0.0 109.527 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -85.14 -23.38 28.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.272 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 33.6 m -61.19 -38.14 85.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.521 1.138 . . . . 0.0 110.416 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.54 -24.33 56.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.5 -21.37 25.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.961 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -56.42 -18.49 11.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.968 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 65.1 t -68.8 -20.12 24.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.34 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -81.37 -17.27 71.77 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.513 1.133 . . . . 0.0 111.068 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 8.5 tp -80.24 -21.98 42.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 0.768 . . . . 0.0 109.341 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 111.006 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.89 -15.94 61.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -74.79 -15.8 60.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.414 1.071 . . . . 0.0 109.359 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 51.6 p -54.98 -22.01 13.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.594 1.184 . . . . 0.0 110.065 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 p -72.41 -19.93 61.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 110.056 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -63.64 -23.51 33.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -75.21 -22.65 57.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.279 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.2 mtmm -75.0 -16.92 60.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -69.14 -7.37 35.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.331 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.7 p -59.44 -25.3 30.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.284 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.08 -25.09 58.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.556 1.16 . . . . 0.0 109.274 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.446 ' O ' HD12 ' A' ' 16' ' ' LEU . 0.5 OUTLIER -75.09 -24.5 58.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.495 1.122 . . . . 0.0 109.225 -179.937 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.4 tp -74.98 -24.14 58.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.293 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 11.2 mmtp -75.04 -23.98 58.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.247 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.41 58.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.574 1.171 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.446 HD12 ' O ' ' A' ' 12' ' ' LEU . 1.3 mp -75.08 -25.64 58.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.13 -21.82 58.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 0.0 111.012 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.413 ' O ' ' CG ' ' A' ' 21' ' ' GLN . . . -74.83 -17.31 80.13 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.141 . . . . 0.0 111.031 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -69.81 -12.93 62.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 0.792 . . . . 0.0 109.593 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -82.64 -17.84 67.34 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.536 1.148 . . . . 0.0 110.997 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLN . . . . . 0.413 ' CG ' ' O ' ' A' ' 18' ' ' GLY . 0.0 OUTLIER -85.05 -16.95 38.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.54 0.788 . . . . 0.0 110.3 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 10.4 mm -81.04 -0.6 4.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.344 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 47.4 p -65.0 -15.17 62.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.597 1.186 . . . . 0.0 109.964 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.12 -14.2 62.55 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.154 . . . . 0.0 109.574 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.65 -18.04 64.81 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.484 1.115 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 30.0 ptt180 -65.22 -14.55 60.94 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.431 1.082 . . . . 0.0 110.264 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 36.4 t-80 -74.59 -18.83 60.51 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.525 1.141 . . . . 0.0 109.565 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.4 tmtt? -67.11 -24.82 65.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.584 1.177 . . . . 0.0 109.361 179.92 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 29.8 p -75.06 -25.45 58.66 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 47.3 m-20 -75.02 -21.38 59.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 109.248 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.7 t -74.22 -22.49 59.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.447 1.092 . . . . 0.0 109.994 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.11 -20.8 59.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.99 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 53.6 t -74.77 -17.09 16.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -71.45 -17.68 76.42 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.507 1.129 . . . . 0.0 111.032 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.829 ' O ' HD12 ' A' ' 35' ' ' LEU . 0.4 OUTLIER -90.04 15.87 9.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 0.785 . . . . 0.0 109.292 -179.94 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.75 -21.95 60.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.708 ' O ' HG22 ' A' ' 6' ' ' ILE . 2.5 t70 -54.45 -20.48 7.64 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.599 1.187 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 47.4 t -74.1 -22.26 59.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 110.015 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.1 t -74.92 -20.0 59.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 109.962 -179.901 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.708 HG22 ' O ' ' A' ' 3' ' ' ASP . 0.6 OUTLIER -55.1 -22.66 11.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 0.0 109.278 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -74.32 -23.08 59.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.333 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.6 tttt -72.05 -23.03 61.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -56.37 -22.04 28.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.308 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 48.8 t -61.89 -24.73 35.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.429 1.081 . . . . 0.0 109.319 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.1 -24.44 58.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.242 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 5.5 tt -75.03 -23.9 58.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.542 HD13 ' O ' ' A' ' 13' ' ' LEU . 1.1 tm? -74.27 -29.01 61.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.18 -16.22 60.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 109.355 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.14 -33.33 61.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.455 HD22 ' O ' ' A' ' 13' ' ' LEU . 0.0 OUTLIER -75.18 -18.16 60.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.426 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -75.23 -21.6 58.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.916 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -71.77 -17.6 76.84 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.527 1.142 . . . . 0.0 111.013 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 69.0 t60 -68.88 -22.05 64.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 0.782 . . . . 0.0 109.591 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -73.29 -17.05 78.67 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.54 1.15 . . . . 0.0 110.915 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -78.47 -23.04 46.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 0.783 . . . . 0.0 110.27 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.589 ' O ' HG22 ' A' ' 22' ' ' ILE . 12.3 mt -85.02 7.71 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.511 1.132 . . . . 0.0 109.237 -179.919 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' SER . . . . . 0.508 ' O ' ' CG ' ' A' ' 26' ' ' ARG . 4.0 m -72.54 -21.42 61.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.103 . . . . 0.0 110.015 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -64.65 -30.85 71.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 109.593 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.6 tttt -64.84 -16.02 62.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.566 1.167 . . . . 0.0 109.289 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ARG . . . . . 0.64 ' O ' HG22 ' A' ' 29' ' ' THR . 0.2 OUTLIER -64.92 -13.34 56.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 110.302 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.02 -13.62 60.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.649 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.2 tttm -82.0 -25.09 35.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.64 HG22 ' O ' ' A' ' 26' ' ' ARG . 1.5 t -75.1 -25.49 58.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 110.368 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -75.1 -21.3 58.99 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 51.9 m -57.15 -22.25 38.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.583 1.177 . . . . 0.0 110.037 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' PHE . . . . . 0.435 ' CE1' HD13 ' A' ' 35' ' ' LEU . 0.9 OUTLIER -55.01 -20.96 10.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 111.047 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 2.3 p -59.2 -22.44 22.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 109.254 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -67.27 -16.45 67.0 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 0.0 111.027 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.435 HD13 ' CE1' ' A' ' 32' ' ' PHE . 0.2 OUTLIER -76.09 -21.83 56.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 0.0 109.362 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.2 mmm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 110.949 179.989 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.9 m-20 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.63 -15.77 60.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.583 1.177 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.423 ' O ' ' CG1' ' A' ' 6' ' ' ILE . 30.4 m-20 -67.6 -16.12 64.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 109.262 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 34.3 p -64.99 -11.48 39.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.06 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.7 t -70.19 -10.94 60.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.49 1.119 . . . . 0.0 109.961 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.423 ' CG1' ' O ' ' A' ' 3' ' ' ASP . 2.5 pp -74.9 -16.17 16.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.274 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.461 ' O ' HG12 ' A' ' 10' ' ' VAL . 4.5 mt-10 -73.98 -3.03 26.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.46 -22.56 61.72 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.558 1.161 . . . . 0.0 109.253 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.57 -14.96 23.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 110.308 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.461 HG12 ' O ' ' A' ' 7' ' ' GLU . 8.7 p -66.45 -24.37 33.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.359 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.34 58.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.424 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER -74.97 -24.97 58.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.01 -32.44 69.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.9 mttt -75.76 -13.17 60.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 109.326 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.424 ' HB3' ' O ' ' A' ' 12' ' ' LEU . . . -75.11 -31.72 61.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.36 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 1.005 ' O ' HD22 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -75.31 -26.53 58.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 109.307 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.847 ' N ' HD13 ' A' ' 16' ' ' LEU . 0.1 OUTLIER -75.17 -17.63 60.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 111.016 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -66.77 -13.41 61.27 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.517 1.135 . . . . 0.0 111.007 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.597 ' O ' HG22 ' A' ' 22' ' ' ILE . 1.7 p-80 -78.5 -15.34 58.71 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 0.734 . . . . 0.0 109.593 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -72.7 -15.99 77.87 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLN . . . . . 0.593 ' O ' ' CD2' ' A' ' 24' ' ' HIS . 0.0 OUTLIER -70.13 -12.8 61.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 0.786 . . . . 0.0 110.3 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.597 HG22 ' O ' ' A' ' 19' ' ' HIS . 3.8 tt -84.97 7.7 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 56.8 p -75.69 -20.31 58.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.167 . . . . 0.0 110.054 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' HIS . . . . . 0.593 ' CD2' ' O ' ' A' ' 21' ' ' GLN . 0.7 OUTLIER -64.91 -28.91 69.86 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.541 1.151 . . . . 0.0 109.638 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.402 ' N ' ' ND1' ' A' ' 24' ' ' HIS . 0.0 OUTLIER -67.09 -19.97 65.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 0.0 109.355 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.72 -18.96 56.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.267 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 5.9 m80 -74.75 -13.79 60.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.566 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.0 -24.76 62.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.32 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 1.1 t -75.01 -25.61 58.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.395 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -75.06 -21.33 59.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.23 -17.54 12.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' PHE . . . . . 0.53 ' CG ' ' O ' ' A' ' 32' ' ' PHE . 0.3 OUTLIER -75.15 -1.33 22.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.1 p -65.74 -16.89 21.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.98 -11.83 75.6 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.483 1.115 . . . . 0.0 110.978 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.92 15.87 9.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 0.733 . . . . 0.0 109.268 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 32.3 ttp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.424 1.078 . . . . 0.0 110.958 -179.991 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 64.0 m-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.45 -16.22 59.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 29.2 t70 -58.83 -17.15 21.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.135 . . . . 0.0 109.353 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.8 p -69.86 -7.24 38.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.952 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.9 p -57.57 -19.84 28.19 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.442 1.088 . . . . 0.0 110.04 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 9.7 pt -63.62 -16.04 17.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.468 1.105 . . . . 0.0 109.324 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLU . . . . . 0.678 ' O ' HG12 ' A' ' 10' ' ' VAL . 1.7 mp0 -70.78 -8.67 54.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 11.8 mttm -59.8 -23.15 63.07 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.442 1.089 . . . . 0.0 109.241 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.79 -15.92 14.56 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.446 1.091 . . . . 0.0 110.294 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.678 HG12 ' O ' ' A' ' 7' ' ' GLU . 8.0 p -74.3 -24.16 18.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.12 . . . . 0.0 109.304 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.34 58.05 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.07 -24.57 58.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.538 1.149 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.483 HD23 ' O ' ' A' ' 13' ' ' LEU . 10.5 tt -75.06 -23.96 58.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.01 -24.07 58.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.12 -24.42 58.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.255 -179.926 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.8 mp -74.99 -25.61 58.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.334 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -75.24 -21.72 58.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 111.05 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.09 -16.89 50.23 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.565 1.165 . . . . 0.0 111.028 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.525 ' O ' HG23 ' A' ' 22' ' ' ILE . 2.1 t60 -83.56 -16.33 45.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 0.773 . . . . 0.0 109.625 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -86.43 -2.32 85.24 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.491 1.12 . . . . 0.0 110.961 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.55 -10.79 28.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 0.751 . . . . 0.0 110.339 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ILE . . . . . 0.525 HG23 ' O ' ' A' ' 19' ' ' HIS . 0.1 OUTLIER -64.96 -11.76 12.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' SER . . . . . 0.446 ' O ' ' CG ' ' A' ' 26' ' ' ARG . 8.8 m -84.74 -6.31 59.35 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 110.014 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 t60 -85.03 -13.72 49.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.58 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.89 -23.33 28.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 23' ' ' SER . 0.7 OUTLIER -85.08 -15.93 42.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.614 1.196 . . . . 0.0 110.251 -179.945 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 -62.7 -20.79 65.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.582 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.8 mtmt -65.95 -25.03 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 16.4 m -75.09 -25.36 58.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.576 1.172 . . . . 0.0 110.364 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -74.99 -21.04 59.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.1 t -55.02 -19.18 6.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 109.967 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -67.24 -10.84 54.67 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.583 1.177 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 11.0 p -57.72 -22.45 18.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -74.25 -16.12 79.87 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.464 1.102 . . . . 0.0 111.045 179.911 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.748 HD13 ' O ' ' A' ' 35' ' ' LEU . 0.6 OUTLIER -73.53 -21.7 60.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 0.778 . . . . 0.0 109.323 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.325 -0.25 . . . . 0.0 110.325 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 57.9 t -63.65 -24.47 35.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.27 58.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -74.97 -24.45 58.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.33 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -75.01 -24.14 58.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.5 mtpt -75.06 -23.92 58.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.01 -24.44 58.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -75.1 -25.61 58.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.2 m-85 -75.03 -21.83 58.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.506 1.129 . . . . 0.0 111.025 179.962 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.634 -0.506 . . . . 0.0 109.634 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.425 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 44.5 mttm -65.0 -18.62 65.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.346 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.0 ptm180 -80.7 -18.25 48.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 110.281 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.02 -22.3 59.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.608 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.425 ' CG ' ' O ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -73.58 -24.73 60.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 4.8 m -75.06 -25.53 58.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.1 . . . . 0.0 110.38 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -75.0 -21.34 59.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 t -74.34 -22.45 59.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.994 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -74.88 -16.85 60.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 73.2 t -67.25 -20.91 27.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.25 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -70.12 -17.45 73.88 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.525 1.141 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.6 -21.38 62.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.2 ttm . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 110.973 179.987 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 41.2 mm-40 . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 57.3 t -66.82 -24.33 32.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.165 . . . . 0.0 109.359 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.35 58.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 5.8 tp -74.94 -24.49 58.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mm? -75.05 -24.12 58.21 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.557 1.16 . . . . 0.0 109.309 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 8.3 mttp -74.98 -23.96 58.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.01 -24.43 58.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.501 HD13 ' HA ' ' A' ' 16' ' ' LEU . 1.1 mm? -75.06 -25.56 58.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.3 m-85 -75.11 -21.9 58.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 110.985 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 O-C-N 124.586 1.178 . . . . 0.0 111.054 179.97 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.644 -0.502 . . . . 0.0 109.644 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.1 mmtm -70.52 -19.0 62.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.77 -18.28 65.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.353 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 22.7 t-80 -72.31 -16.83 61.9 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 109.676 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 24.3 tttt -71.16 -23.44 62.06 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 16.6 p -74.95 -27.02 60.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.135 . . . . 0.0 110.408 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.07 -20.61 59.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.609 1.193 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -61.52 -21.14 63.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.997 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 17.4 m-85 -73.45 -3.83 29.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 111.046 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.9 p -58.5 -18.72 12.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.253 -179.929 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.62 -13.12 73.64 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.94 15.82 9.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.777 . . . . 0.0 109.308 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 110.981 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 47.5 mm-40 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.245 -0.279 . . . . 0.0 110.245 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.8 m -58.86 -25.08 28.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.93 58.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.1 -24.42 58.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.102 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.1 tp -75.05 -24.1 58.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.299 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -75.03 -23.95 58.23 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.98 -24.49 58.44 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.565 1.166 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.4 mp -74.95 -25.75 59.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.575 1.172 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.9 m-85 -75.02 -21.72 58.9 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.536 1.148 . . . . 0.0 111.034 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.505 1.128 . . . . 0.0 110.967 -179.985 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 26.9 m170 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.652 -0.499 . . . . 0.0 109.652 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.5 tptt -70.25 -21.8 62.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.372 1.045 . . . . 0.0 109.279 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . 0.579 ' O ' HG22 ' A' ' 29' ' ' THR . 0.0 OUTLIER -83.67 -21.43 32.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.554 1.159 . . . . 0.0 110.317 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 6.1 t60 -66.23 -14.78 62.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.181 . . . . 0.0 109.644 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.24 -24.63 40.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 179.913 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.579 HG22 ' O ' ' A' ' 26' ' ' ARG . 1.2 t -75.08 -25.2 58.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.442 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -75.13 -22.69 58.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -62.76 -13.16 29.58 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.496 1.122 . . . . 0.0 109.99 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 6.1 p90 -54.97 -20.04 8.15 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.461 1.101 . . . . 0.0 111.077 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.427 ' O ' ' CG ' ' A' ' 36' ' ' MET . 9.6 p -58.2 -22.22 19.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.428 1.08 . . . . 0.0 109.254 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.89 -17.63 62.95 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.551 1.157 . . . . 0.0 110.963 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 4.9 mp -74.48 -22.84 58.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 0.774 . . . . 0.0 109.358 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . 0.427 ' CG ' ' O ' ' A' ' 33' ' ' VAL . 1.2 ptm . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.936 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.286 -0.265 . . . . 0.0 110.286 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.9 p -74.67 -24.39 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.13 58.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 109.356 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.488 ' O ' HD12 ' A' ' 16' ' ' LEU . 1.0 OUTLIER -75.05 -24.47 58.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.97 -24.26 58.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.579 1.174 . . . . 0.0 109.327 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.07 -23.68 58.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.13 -24.56 58.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 109.234 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.488 HD12 ' O ' ' A' ' 12' ' ' LEU . 1.1 mp -75.11 -25.43 58.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.21 -21.71 58.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.436 1.085 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 O-C-N 124.485 1.116 . . . . 0.0 110.971 -179.994 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 3.9 m80 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.581 -0.526 . . . . 0.0 109.581 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.4 tttt -75.41 -22.31 57.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . 0.644 ' O ' HG22 ' A' ' 29' ' ' THR . 0.0 OUTLIER -82.11 -17.55 46.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.571 1.169 . . . . 0.0 110.301 -179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -61.91 -23.18 66.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.115 . . . . 0.0 109.56 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.6 tmtt? -67.83 -24.73 65.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 -179.917 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.644 HG22 ' O ' ' A' ' 26' ' ' ARG . 1.3 t -75.06 -25.42 58.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.358 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -75.06 -21.28 59.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.404 1.065 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.3 t -58.49 -19.8 40.23 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.983 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -55.08 -18.06 4.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 111.033 179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 8.8 p -63.72 -17.35 20.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.49 -16.88 79.84 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.469 ' C ' HD23 ' A' ' 35' ' ' LEU . 1.3 tt -84.37 -21.18 30.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 0.742 . . . . 0.0 109.33 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 24.8 ttp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.974 -179.975 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 9.5 pt20 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 12.6 m -59.17 -24.9 28.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.48 1.113 . . . . 0.0 109.308 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.67 58.17 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.546 1.154 . . . . 0.0 109.273 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -24.39 58.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.766 ' HA ' HD12 ' A' ' 16' ' ' LEU . 3.6 tt -74.99 -24.22 58.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 109.28 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 3.0 tmtm? -74.95 -23.96 58.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.306 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.0 -24.47 58.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.344 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.766 HD12 ' HA ' ' A' ' 13' ' ' LEU . 1.2 mt -75.08 -25.57 58.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -21.77 58.65 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 -179.967 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.582 -0.525 . . . . 0.0 109.582 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.8 tttp -71.24 -15.83 62.46 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.427 1.079 . . . . 0.0 109.281 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.3 ptt180 -70.55 -19.28 62.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.393 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . 0.405 ' CD2' ' O ' ' A' ' 27' ' ' HIS . 22.7 t-160 -62.14 -18.68 61.61 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.538 1.148 . . . . 0.0 109.541 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.33 -24.83 62.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.504 1.128 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.598 ' O ' ' CD1' ' A' ' 32' ' ' PHE . 4.3 m -75.09 -25.43 58.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 110.407 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -74.94 -21.32 59.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.082 . . . . 0.0 109.322 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -65.41 -18.77 65.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . 0.598 ' CD1' ' O ' ' A' ' 29' ' ' THR . 0.2 OUTLIER -62.77 -12.4 23.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 111.018 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.3 p -56.38 -20.67 10.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.283 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.47 -13.54 73.09 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.503 1.127 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 5.4 tp -83.47 -23.04 32.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.552 0.795 . . . . 0.0 109.304 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 1.7 ptt? . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 110.995 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.1 pp0? . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 10.1 t -59.54 -24.91 29.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 109.339 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.12 -24.78 58.07 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -24.44 58.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.6 tp -74.99 -24.14 58.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 22.9 mttm -75.03 -23.99 58.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.98 -24.34 58.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.342 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -75.07 -25.64 58.78 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.15 -21.83 58.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 -179.978 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.587 -0.523 . . . . 0.0 109.587 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.41 ' N ' ' HD3' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -64.98 -14.98 61.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 179.973 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.8 ppt_? -71.54 -12.11 61.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.553 1.158 . . . . 0.0 110.321 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -74.85 -20.02 59.92 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 109.546 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -67.71 -24.78 65.43 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.496 1.123 . . . . 0.0 109.378 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 15.2 m -75.06 -25.5 58.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 110.401 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.0 -21.31 59.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.345 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.15 -22.12 15.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 109.97 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -54.88 -20.06 7.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 111.037 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 8.5 p -58.74 -18.04 11.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.78 -11.99 75.74 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.462 1.101 . . . . 0.0 111.045 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.97 15.86 9.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 0.724 . . . . 0.0 109.336 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.2 ptp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 111.017 179.989 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 27.7 mm100 . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.48 ' HA ' HD12 ' A' ' 13' ' ' LEU . 40.5 t -73.19 -24.28 20.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.229 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.12 58.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.07 -24.65 58.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.596 1.185 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.805 ' HA ' HD23 ' A' ' 16' ' ' LEU . 21.5 mt -75.15 -25.64 58.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.32 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 2.3 mttm -75.16 -19.78 59.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.339 179.9 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.06 -31.18 61.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.805 HD23 ' HA ' ' A' ' 13' ' ' LEU . 0.6 OUTLIER -75.13 -21.38 58.88 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.55 1.156 . . . . 0.0 109.347 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -20.57 59.27 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.445 1.091 . . . . 0.0 111.022 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.519 1.137 . . . . 0.0 111.016 179.964 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.625 -0.509 . . . . 0.0 109.625 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -65.92 -21.0 66.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 109.311 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 4.0 ppt_? -69.82 -22.03 63.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.096 . . . . 0.0 110.316 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -72.35 -20.73 61.42 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 0.0 109.615 179.934 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.3 ttpt -67.76 -24.69 65.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 109.327 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 21.4 m -75.11 -25.37 58.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 0.0 110.365 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 77.1 m-20 -74.99 -21.49 59.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.09 . . . . 0.0 109.317 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.27 -22.5 59.28 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.55 1.156 . . . . 0.0 110.002 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -74.79 -10.51 59.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.99 -179.915 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.1 t -73.81 -18.22 17.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -81.63 -15.03 76.82 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.476 1.11 . . . . 0.0 111.031 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.478 ' O ' HD13 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -71.13 -21.02 62.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 109.265 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.2 mmm . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 m -59.22 -24.37 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.07 -27.82 60.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.26 -19.3 59.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.401 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.8 OUTLIER -75.09 -27.85 60.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . 0.471 ' CD ' ' C ' ' A' ' 14' ' ' LYS . 0.0 OUTLIER -75.11 -24.87 58.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.271 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.53 -24.24 60.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.401 HD12 ' HA ' ' A' ' 13' ' ' LEU . 38.4 mt -75.09 -25.59 58.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.394 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.27 -21.67 58.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.965 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.976 0 O-C-N 124.558 1.161 . . . . 0.0 110.992 179.988 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 14.7 m-70 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.603 -0.517 . . . . 0.0 109.603 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.82 -15.9 61.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . 0.879 ' O ' HG22 ' A' ' 29' ' ' THR . 8.1 ptm180 -68.49 -22.23 64.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.162 . . . . 0.0 110.311 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -56.49 -21.05 23.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.615 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.69 -24.79 64.54 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.536 1.148 . . . . 0.0 109.289 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.879 HG22 ' O ' ' A' ' 26' ' ' ARG . 6.4 t -75.06 -25.36 58.59 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 110.408 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . 0.642 ' O ' HG12 ' A' ' 33' ' ' VAL . 0.3 OUTLIER -75.07 -21.34 59.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 59.4 m -58.96 -22.36 60.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.563 1.164 . . . . 0.0 109.985 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 20.8 m-85 -71.55 -6.29 39.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 111.017 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.642 HG12 ' O ' ' A' ' 30' ' ' ASP . 9.0 p -69.54 -18.34 22.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.97 -15.22 64.62 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.441 1.088 . . . . 0.0 111.017 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.06 -20.49 60.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 26.1 mm100 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.2 m -59.03 -25.03 28.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 109.274 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -25.21 58.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.0 -24.69 58.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.374 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.712 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.9 OUTLIER -74.8 -24.37 58.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.03 -23.49 58.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.91 -25.2 58.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.234 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.712 HD12 ' HA ' ' A' ' 13' ' ' LEU . 1.1 mt -75.02 -25.07 58.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -75.05 -21.73 58.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 111.005 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.027 0 O-C-N 124.528 1.143 . . . . 0.0 111.035 -179.998 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.633 -0.506 . . . . 0.0 109.633 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.9 mtmp? -67.81 -17.83 64.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.253 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -83.81 -12.98 54.87 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.564 1.165 . . . . 0.0 110.323 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 16.6 t-80 -74.14 -18.92 60.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.383 1.052 . . . . 0.0 109.573 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.88 -24.87 65.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 2.9 m -75.03 -25.43 58.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.437 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 14.7 t70 -74.98 -21.33 59.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.336 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 61.3 m -58.29 -22.43 52.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.938 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -54.98 -21.03 10.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 3.6 p -72.3 -19.11 19.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -70.23 -16.18 72.98 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.518 1.137 . . . . 0.0 111.004 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.485 ' C ' HD23 ' A' ' 35' ' ' LEU . 2.1 tt -75.1 -19.96 59.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 0.774 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.5 tmm? . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.574 1.171 . . . . 0.0 111.038 179.939 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 50.6 t -72.36 -24.36 22.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.09 58.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -24.42 58.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.369 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.01 -24.07 58.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.374 179.878 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -74.97 -23.99 58.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 0.0 109.286 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.04 -24.44 58.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.125 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -75.14 -25.57 58.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -75.09 -21.82 58.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.402 1.064 . . . . 0.0 110.935 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.53 1.143 . . . . 0.0 111.057 179.954 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.617 -0.512 . . . . 0.0 109.617 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.87 -21.67 60.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.424 1.078 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -69.85 -19.93 63.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.433 1.083 . . . . 0.0 110.34 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -69.84 -23.24 63.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.572 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.6 mtpt -65.95 -24.72 66.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.138 . . . . 0.0 109.265 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 32.4 m -75.06 -25.44 58.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.45 1.094 . . . . 0.0 110.326 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -75.01 -21.38 59.14 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.66 -22.11 43.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.059 179.928 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -20.37 59.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 110.994 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 59.3 t -62.41 -18.91 21.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -80.42 -13.98 80.87 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.483 1.115 . . . . 0.0 110.963 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.23 -16.01 41.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.453 0.737 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.125 . . . . 0.0 111.047 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 54.9 t -74.18 -24.37 19.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.05 -24.23 58.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 109.307 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.425 ' O ' HD13 ' A' ' 12' ' ' LEU . 1.9 tm? -75.06 -24.44 58.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.97 -24.13 58.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 6.9 mmmm -75.02 -23.89 58.26 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.359 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.32 58.16 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -75.04 -25.65 58.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -75.26 -21.73 58.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 111.003 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.945 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 179.967 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.614 -0.513 . . . . 0.0 109.614 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -18.1 64.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 3.7 ptm180 -65.4 -14.05 60.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.408 1.067 . . . . 0.0 110.273 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.35 -14.84 60.93 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.17 . . . . 0.0 109.607 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.15 -24.88 60.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 2.5 m -74.95 -25.68 59.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.442 1.089 . . . . 0.0 110.394 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . 0.48 ' O ' HG13 ' A' ' 33' ' ' VAL . 2.8 t70 -74.98 -21.21 59.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.355 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.66 -13.23 29.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -59.41 -14.58 12.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 110.975 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . 0.48 HG13 ' O ' ' A' ' 30' ' ' ASP . 16.9 m -55.07 -22.47 10.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.97 -14.99 64.29 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.526 1.141 . . . . 0.0 111.008 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.608 ' C ' HD12 ' A' ' 35' ' ' LEU . 0.9 OUTLIER -71.52 -15.95 62.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 0.768 . . . . 0.0 109.215 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 16.4 tmm? . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.416 1.072 . . . . 0.0 110.987 -179.979 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 46.2 mm-40 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.6 m -60.03 -24.87 31.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.13 -24.73 58.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.648 ' O ' HD13 ' A' ' 12' ' ' LEU . 2.6 tm? -74.94 -24.51 58.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.92 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.7 OUTLIER -75.05 -24.11 58.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 -179.955 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.2 tmtt? -75.1 -23.89 58.03 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.166 . . . . 0.0 109.24 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.32 58.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.92 HD12 ' HA ' ' A' ' 13' ' ' LEU . 4.3 mt -75.13 -25.53 58.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -75.27 -21.76 58.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.998 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.515 1.134 . . . . 0.0 110.976 179.997 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.609 -0.515 . . . . 0.0 109.609 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.19 -16.6 60.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.451 1.094 . . . . 0.0 109.321 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 28.8 ptt180 -65.25 -22.11 66.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 110.365 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 5.9 p-80 -58.95 -20.73 54.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.592 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.88 -24.8 62.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.244 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 87.4 m -74.99 -25.42 58.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -75.1 -21.22 59.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.59 -14.42 30.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.14 . . . . 0.0 110.005 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -63.6 -11.38 24.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 11.5 t -55.71 -22.39 12.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -75.85 -16.88 80.37 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.482 1.114 . . . . 0.0 110.963 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.97 15.86 9.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.432 0.725 . . . . 0.0 109.337 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 7.5 ptt? . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.971 -179.975 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.274 -0.269 . . . . 0.0 110.274 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 37.3 t -67.14 -24.61 32.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.0 -24.28 58.39 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.552 1.157 . . . . 0.0 109.265 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.673 ' O ' HD23 ' A' ' 12' ' ' LEU . 8.3 tt -75.08 -24.42 58.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.423 1.077 . . . . 0.0 109.291 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.774 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -75.1 -24.07 58.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.288 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.11 -23.73 57.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.568 1.168 . . . . 0.0 109.341 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.67 58.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.774 HD12 ' HA ' ' A' ' 13' ' ' LEU . 1.2 mt -74.98 -25.47 58.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.464 1.102 . . . . 0.0 109.349 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.15 -21.88 58.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.409 1.068 . . . . 0.0 111.047 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.49 1.119 . . . . 0.0 110.951 -179.964 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.621 -0.511 . . . . 0.0 109.621 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.79 -21.92 29.75 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.415 1.072 . . . . 0.0 109.321 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 -65.03 -17.54 64.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.401 1.063 . . . . 0.0 110.335 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 2.2 t60 -68.52 -20.04 64.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.585 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.4 -24.8 60.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.367 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 5.5 m -75.1 -25.37 58.45 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.506 1.129 . . . . 0.0 110.353 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -75.09 -21.27 59.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.9 t -72.54 -22.33 61.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 109.97 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 32' ' ' PHE . 0.1 OUTLIER -75.13 -20.44 59.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.443 1.089 . . . . 0.0 110.986 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.3 t -65.67 -18.42 23.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.445 1.09 . . . . 0.0 109.261 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.99 -15.12 81.55 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.445 1.091 . . . . 0.0 110.958 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -86.68 -19.44 29.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.245 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.977 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 110.278 -0.267 . . . . 0.0 110.278 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.81 -24.69 36.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.38 58.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -24.44 58.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.02 -24.14 58.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.98 -24.0 58.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.95 -24.41 58.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.3 mp -75.05 -25.74 58.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.258 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.09 -21.79 58.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 110.974 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.997 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 m170 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.589 -0.523 . . . . 0.0 109.589 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.81 -16.83 43.17 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.457 1.098 . . . . 0.0 109.354 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -81.03 -18.41 46.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 110.324 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -62.1 -19.59 63.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.617 179.896 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -24.94 64.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 78.8 m -75.12 -25.23 58.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 110.384 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -75.04 -21.38 59.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.14 . . . . 0.0 109.329 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.02 -19.04 16.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 110.043 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . 0.552 ' CD1' ' C ' ' A' ' 32' ' ' PHE . 0.0 OUTLIER -75.16 -13.01 60.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 111.006 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 24.4 t -66.48 -17.47 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.31 -11.4 85.55 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.471 1.107 . . . . 0.0 110.954 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 3.9 tp -70.1 -17.12 63.21 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.574 0.808 . . . . 0.0 109.241 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 111.088 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.247 -0.279 . . . . 0.0 110.247 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.1 p -61.15 -24.98 34.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.45 58.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.405 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 2.0 tp -75.07 -24.39 58.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.689 HD13 HD21 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -70.98 -31.6 68.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.29 -17.05 60.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.405 ' HB3' ' O ' ' A' ' 12' ' ' LEU . . . -70.21 -33.76 72.09 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.689 HD21 HD13 ' A' ' 13' ' ' LEU . 0.9 OUTLIER -75.06 -25.69 58.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.145 . . . . 0.0 109.361 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.22 -20.05 59.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 111.009 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.973 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 179.968 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 t-160 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.577 -0.527 . . . . 0.0 109.577 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.0 mmtm -67.77 -23.01 65.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -83.08 -19.12 37.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 110.362 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 3.1 t60 -58.43 -21.8 52.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 0.0 109.651 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.8 pttm -66.16 -24.8 66.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 17.3 m -75.12 -25.39 58.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.373 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.04 -21.27 59.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 56.2 m -60.5 -21.66 62.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.018 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 22.9 m-85 -69.99 -20.96 63.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 111.019 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 59.1 t -74.84 -16.64 16.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -82.38 -16.14 72.15 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.522 1.139 . . . . 0.0 110.976 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 11.3 mt -76.53 -21.75 55.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 0.786 . . . . 0.0 109.363 179.915 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 31.3 mtt . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 0.0 111.051 179.894 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.2 pp0? . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.265 -0.272 . . . . 0.0 110.265 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.2 p -61.79 -24.52 34.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.347 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.03 -24.62 58.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.264 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.98 -24.65 58.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.802 ' HA ' HD23 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -75.03 -25.86 59.06 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 19.6 mmtt -75.16 -19.57 59.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.03 -31.41 61.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 109.264 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.802 HD23 ' HA ' ' A' ' 13' ' ' LEU . 0.6 OUTLIER -75.07 -22.84 58.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.344 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.13 -20.44 59.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 179.939 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 3.6 t-80 . . . . . 0 N--CA 1.454 -0.257 0 N-CA-C 109.594 -0.521 . . . . 0.0 109.594 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.14 -21.14 66.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.589 1.181 . . . . 0.0 109.333 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.01 -20.75 44.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -74.79 -21.27 59.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.445 1.091 . . . . 0.0 109.527 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -85.14 -23.38 28.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.272 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 33.6 m -61.19 -38.14 85.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.521 1.138 . . . . 0.0 110.416 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.54 -24.33 56.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.5 -21.37 25.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.961 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -56.42 -18.49 11.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.968 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 65.1 t -68.8 -20.12 24.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.34 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -81.37 -17.27 71.77 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.513 1.133 . . . . 0.0 111.068 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 8.5 tp -80.24 -21.98 42.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 0.768 . . . . 0.0 109.341 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 111.006 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.7 p -59.44 -25.3 30.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.284 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.08 -25.09 58.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.556 1.16 . . . . 0.0 109.274 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.446 ' O ' HD12 ' A' ' 16' ' ' LEU . 0.5 OUTLIER -75.09 -24.5 58.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.495 1.122 . . . . 0.0 109.225 -179.937 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.4 tp -74.98 -24.14 58.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.293 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 11.2 mmtp -75.04 -23.98 58.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.247 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.41 58.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.574 1.171 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.446 HD12 ' O ' ' A' ' 12' ' ' LEU . 1.3 mp -75.08 -25.64 58.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.13 -21.82 58.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 0.0 111.012 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.141 . . . . 0.0 111.031 179.964 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.574 -0.528 . . . . 0.0 109.574 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.65 -18.04 64.81 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.484 1.115 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 30.0 ptt180 -65.22 -14.55 60.94 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.431 1.082 . . . . 0.0 110.264 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 4.7 t60 -74.59 -18.83 60.51 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.525 1.141 . . . . 0.0 109.565 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.4 tmtt? -67.11 -24.82 65.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.584 1.177 . . . . 0.0 109.361 179.92 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 29.8 p -75.06 -25.45 58.66 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 47.3 m-20 -75.02 -21.38 59.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 109.248 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.7 t -74.22 -22.49 59.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.447 1.092 . . . . 0.0 109.994 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.11 -20.8 59.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.99 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 53.6 t -74.77 -17.09 16.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -71.45 -17.68 76.42 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.507 1.129 . . . . 0.0 111.032 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.829 ' O ' HD12 ' A' ' 35' ' ' LEU . 0.4 OUTLIER -90.04 15.87 9.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 0.785 . . . . 0.0 109.292 -179.94 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 48.8 t -61.89 -24.73 35.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.429 1.081 . . . . 0.0 109.319 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.1 -24.44 58.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.242 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 5.5 tt -75.03 -23.9 58.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.542 HD13 ' O ' ' A' ' 13' ' ' LEU . 1.1 tm? -74.27 -29.01 61.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.18 -16.22 60.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 109.355 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.14 -33.33 61.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.455 HD22 ' O ' ' A' ' 13' ' ' LEU . 0.0 OUTLIER -75.18 -18.16 60.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.426 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -75.23 -21.6 58.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.916 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.527 1.142 . . . . 0.0 111.013 179.948 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.593 -0.521 . . . . 0.0 109.593 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.6 tttt -64.84 -16.02 62.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.566 1.167 . . . . 0.0 109.289 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . 0.64 ' O ' HG22 ' A' ' 29' ' ' THR . 0.2 OUTLIER -64.92 -13.34 56.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 110.302 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.02 -13.62 60.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.649 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.2 tttm -82.0 -25.09 35.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.64 HG22 ' O ' ' A' ' 26' ' ' ARG . 1.5 t -75.1 -25.49 58.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 110.368 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -75.1 -21.3 58.99 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 51.9 m -57.15 -22.25 38.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.583 1.177 . . . . 0.0 110.037 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . 0.435 ' CE1' HD13 ' A' ' 35' ' ' LEU . 0.9 OUTLIER -55.01 -20.96 10.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 111.047 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 2.3 p -59.2 -22.44 22.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 109.254 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -67.27 -16.45 67.0 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 0.0 111.027 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.435 HD13 ' CE1' ' A' ' 32' ' ' PHE . 0.2 OUTLIER -76.09 -21.83 56.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 0.0 109.362 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.2 mmm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 110.949 179.989 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 pp0? . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.7 p -66.45 -24.37 33.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.359 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.34 58.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.424 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER -74.97 -24.97 58.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.01 -32.44 69.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.9 mttt -75.76 -13.17 60.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 109.326 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . 0.424 ' HB3' ' O ' ' A' ' 12' ' ' LEU . . . -75.11 -31.72 61.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.36 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 1.005 HD22 ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -75.31 -26.53 58.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 109.307 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.847 ' N ' HD13 ' A' ' 16' ' ' LEU . 0.1 OUTLIER -75.17 -17.63 60.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 111.016 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 O-C-N 124.517 1.135 . . . . 0.0 111.007 179.967 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . 0.402 ' ND1' ' N ' ' A' ' 25' ' ' LYS . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.638 -0.504 . . . . 0.0 109.638 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 0.402 ' N ' ' ND1' ' A' ' 24' ' ' HIS . 0.0 OUTLIER -67.09 -19.97 65.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 0.0 109.355 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.72 -18.96 56.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.267 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 5.9 m80 -74.75 -13.79 60.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.566 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.0 -24.76 62.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.32 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 1.1 t -75.01 -25.61 58.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.395 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -75.06 -21.33 59.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.23 -17.54 12.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . 0.53 ' O ' ' CG ' ' A' ' 32' ' ' PHE . 0.3 OUTLIER -75.15 -1.33 22.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.1 p -65.74 -16.89 21.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.98 -11.83 75.6 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.483 1.115 . . . . 0.0 110.978 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.92 15.87 9.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 0.733 . . . . 0.0 109.268 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 32.3 ttp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.424 1.078 . . . . 0.0 110.958 -179.991 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.0 p -74.3 -24.16 18.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.12 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.34 58.05 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.07 -24.57 58.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.538 1.149 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.483 HD23 ' O ' ' A' ' 13' ' ' LEU . 10.5 tt -75.06 -23.96 58.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.01 -24.07 58.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.12 -24.42 58.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.255 -179.926 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.8 mp -74.99 -25.61 58.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.334 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -75.24 -21.72 58.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 111.05 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 O-C-N 124.565 1.165 . . . . 0.0 111.028 179.977 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 t60 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.58 -0.526 . . . . 0.0 109.58 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.89 -23.33 28.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -85.08 -15.93 42.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.614 1.196 . . . . 0.0 110.251 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 -62.7 -20.79 65.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.582 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.8 mtmt -65.95 -25.03 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 16.4 m -75.09 -25.36 58.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.576 1.172 . . . . 0.0 110.364 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -74.99 -21.04 59.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.1 t -55.02 -19.18 6.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 109.967 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -67.24 -10.84 54.67 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.583 1.177 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 11.0 p -57.72 -22.45 18.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -74.25 -16.12 79.87 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.464 1.102 . . . . 0.0 111.045 179.911 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.748 ' O ' HD13 ' A' ' 35' ' ' LEU . 0.6 OUTLIER -73.53 -21.7 60.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 0.778 . . . . 0.0 109.323 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.69 -17.09 60.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 109.334 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.413 ' O ' ' CG1' ' A' ' 6' ' ' ILE . 1.5 m-20 -54.64 -20.43 8.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -74.0 -7.26 51.76 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 110.007 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 30.8 t -74.23 -22.43 59.35 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 109.974 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.413 ' CG1' ' O ' ' A' ' 3' ' ' ASP . 1.3 pp -74.98 -23.05 17.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -69.8 -23.01 63.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 110.26 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -72.24 -22.95 61.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.288 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.19 -23.22 64.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.325 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 57.9 t -63.65 -24.47 35.91 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.27 58.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -74.97 -24.45 58.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.33 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -75.01 -24.14 58.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.5 mtpt -75.06 -23.92 58.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.01 -24.44 58.38 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -75.1 -25.61 58.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.2 m-85 -75.03 -21.83 58.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -62.5 -17.72 57.44 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.506 1.129 . . . . 0.0 111.025 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 17.6 m-70 -70.75 -18.22 62.78 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 0.739 . . . . 0.0 109.626 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -74.65 -17.56 79.98 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.57 1.168 . . . . 0.0 110.969 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -68.2 -23.1 64.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 0.767 . . . . 0.0 110.29 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 23.8 mt -70.38 -23.13 24.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.098 . . . . 0.0 109.274 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 7.8 t -81.18 -22.09 39.18 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.442 1.088 . . . . 0.0 109.983 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -85.0 -13.7 49.77 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.634 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.425 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 44.5 mttm -65.0 -18.62 65.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.346 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 2.0 ptm180 -80.7 -18.25 48.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 110.281 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.02 -22.3 59.63 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.608 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.425 ' CG ' ' O ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -73.58 -24.73 60.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 109.315 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 4.8 m -75.06 -25.53 58.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.1 . . . . 0.0 110.38 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -75.0 -21.34 59.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.308 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.4 t -74.34 -22.45 59.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 109.994 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -74.88 -16.85 60.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.967 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 73.2 t -67.25 -20.91 27.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 0.0 109.25 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -70.12 -17.45 73.88 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.525 1.141 . . . . 0.0 110.989 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.6 -21.38 62.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.295 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.2 ttm . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 110.973 179.987 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.51 -19.66 64.95 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.534 1.146 . . . . 0.0 109.244 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.586 ' O ' HG23 ' A' ' 6' ' ' ILE . 63.8 m-20 -74.97 -15.81 60.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.28 -179.883 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 59.0 p -57.01 -20.73 25.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.987 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -65.54 -18.75 65.55 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.457 1.098 . . . . 0.0 110.011 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.586 HG23 ' O ' ' A' ' 3' ' ' ASP . 1.2 pp -73.58 -22.33 18.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.443 1.089 . . . . 0.0 109.272 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 42.2 mt-10 -67.65 -10.52 52.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 110.317 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.96 -20.84 25.94 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.51 1.131 . . . . 0.0 109.315 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 41.2 mm-40 -74.61 -23.22 58.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.599 1.187 . . . . 0.0 110.313 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 57.3 t -66.82 -24.33 32.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.165 . . . . 0.0 109.359 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.35 58.41 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.256 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 5.8 tp -74.94 -24.49 58.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.325 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 1.5 mm? -75.05 -24.12 58.21 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.557 1.16 . . . . 0.0 109.309 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 8.3 mttp -74.98 -23.96 58.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.333 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.01 -24.43 58.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.501 HD13 ' HA ' ' A' ' 16' ' ' LEU . 1.1 mm? -75.06 -25.56 58.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.3 m-85 -75.11 -21.9 58.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 110.985 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.27 -17.47 52.69 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.586 1.178 . . . . 0.0 111.054 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.9 p-80 -72.83 -18.33 61.47 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.482 0.754 . . . . 0.0 109.6 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -84.5 -9.29 81.82 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.456 1.098 . . . . 0.0 111.002 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -75.15 -16.88 60.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.502 0.766 . . . . 0.0 110.274 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.7 pp -77.03 -17.96 14.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.56 1.162 . . . . 0.0 109.282 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -81.65 -19.1 42.43 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.546 1.154 . . . . 0.0 109.995 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -83.77 -16.18 45.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 109.644 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.1 mmtm -70.52 -19.0 62.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.123 . . . . 0.0 109.285 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.77 -18.28 65.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 110.353 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 22.7 t-80 -72.31 -16.83 61.9 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 109.676 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 24.3 tttt -71.16 -23.44 62.06 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 16.6 p -74.95 -27.02 60.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.515 1.135 . . . . 0.0 110.408 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.07 -20.61 59.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.609 1.193 . . . . 0.0 109.318 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -61.52 -21.14 63.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.12 . . . . 0.0 109.997 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 17.4 m-85 -73.45 -3.83 29.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 111.046 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.9 p -58.5 -18.72 12.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.253 -179.929 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.62 -13.12 73.64 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.462 1.101 . . . . 0.0 111.003 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.94 15.82 9.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 0.777 . . . . 0.0 109.308 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.565 1.166 . . . . 0.0 110.981 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 27.1 m-20 . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.07 -21.63 61.48 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -73.02 -18.29 61.36 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.345 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 41.8 m -60.58 -15.1 24.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.019 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.08 -22.33 27.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 0.0 110.003 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 4.1 tt -62.61 -17.97 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.842 ' O ' HG22 ' A' ' 10' ' ' VAL . 8.9 pt-20 -67.16 -11.41 57.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 110.271 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 10.7 mmtt -54.91 -21.29 11.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 47.5 mm-40 -64.5 -11.35 33.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.421 1.075 . . . . 0.0 110.245 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.842 HG22 ' O ' ' A' ' 7' ' ' GLU . 13.8 m -58.86 -25.08 28.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.93 58.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.1 -24.42 58.08 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.102 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.1 tp -75.05 -24.1 58.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.299 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -75.03 -23.95 58.23 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.98 -24.49 58.44 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.565 1.166 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 1.4 mp -74.95 -25.75 59.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.575 1.172 . . . . 0.0 109.328 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.9 m-85 -75.02 -21.72 58.9 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.536 1.148 . . . . 0.0 111.034 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -59.63 -17.65 42.08 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.505 1.128 . . . . 0.0 110.967 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.658 ' O ' HG22 ' A' ' 22' ' ' ILE . 1.2 p-80 -72.52 -15.53 61.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.428 0.722 . . . . 0.0 109.634 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -74.44 -17.6 79.81 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.511 1.132 . . . . 0.0 110.957 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -66.13 -15.82 63.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 0.738 . . . . 0.0 110.273 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.658 HG22 ' O ' ' A' ' 19' ' ' HIS . 0.9 OUTLIER -85.06 7.84 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.428 1.08 . . . . 0.0 109.267 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 86.5 p -84.99 -22.37 29.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 109.966 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 26.9 m170 -65.42 -22.18 66.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.55 1.156 . . . . 0.0 109.652 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 10.5 tptt -70.25 -21.8 62.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.372 1.045 . . . . 0.0 109.279 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . 0.579 ' O ' HG22 ' A' ' 29' ' ' THR . 0.0 OUTLIER -83.67 -21.43 32.43 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.554 1.159 . . . . 0.0 110.317 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 6.1 t60 -66.23 -14.78 62.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.589 1.181 . . . . 0.0 109.644 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.24 -24.63 40.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.455 1.097 . . . . 0.0 109.298 179.913 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.579 HG22 ' O ' ' A' ' 26' ' ' ARG . 1.2 t -75.08 -25.2 58.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.442 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 3.0 p30 -75.13 -22.69 58.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -62.76 -13.16 29.58 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.496 1.122 . . . . 0.0 109.99 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 6.1 p90 -54.97 -20.04 8.15 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.461 1.101 . . . . 0.0 111.077 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.427 ' O ' ' CG ' ' A' ' 36' ' ' MET . 9.6 p -58.2 -22.22 19.11 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.428 1.08 . . . . 0.0 109.254 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.89 -17.63 62.95 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.551 1.157 . . . . 0.0 110.963 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 4.9 mp -74.48 -22.84 58.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 0.774 . . . . 0.0 109.358 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . 0.427 ' CG ' ' O ' ' A' ' 33' ' ' VAL . 1.2 ptm . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.936 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.53 -16.32 62.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.622 1.201 . . . . 0.0 109.31 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.476 ' O ' HG22 ' A' ' 6' ' ' ILE . 72.3 m-20 -62.76 -16.11 56.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 97.6 p -55.48 -21.76 17.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.448 1.093 . . . . 0.0 109.983 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -58.83 -21.73 57.2 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.521 1.138 . . . . 0.0 109.955 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.476 HG22 ' O ' ' A' ' 3' ' ' ASP . 1.9 tt -61.67 -19.6 21.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.828 ' O ' HG12 ' A' ' 10' ' ' VAL . 0.0 OUTLIER -64.41 -11.9 37.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 0.0 110.28 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.95 -20.5 66.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.327 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.81 -15.53 54.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 110.286 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.828 HG12 ' O ' ' A' ' 7' ' ' GLU . 9.9 p -74.67 -24.39 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.13 58.01 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 109.356 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.488 ' O ' HD12 ' A' ' 16' ' ' LEU . 1.0 OUTLIER -75.05 -24.47 58.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.97 -24.26 58.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.579 1.174 . . . . 0.0 109.327 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.07 -23.68 58.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.13 -24.56 58.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 109.234 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.488 HD12 ' O ' ' A' ' 12' ' ' LEU . 1.1 mp -75.11 -25.43 58.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.21 -21.71 58.46 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.436 1.085 . . . . 0.0 111.011 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -60.03 -14.86 33.56 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.485 1.116 . . . . 0.0 110.971 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.579 ' O ' HG22 ' A' ' 22' ' ' ILE . 1.6 m170 -83.82 -20.41 33.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.475 0.75 . . . . 0.0 109.547 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -79.3 -16.15 78.82 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.607 1.192 . . . . 0.0 111.049 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -11.61 61.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.47 0.747 . . . . 0.0 110.314 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.579 HG22 ' O ' ' A' ' 19' ' ' HIS . 0.6 OUTLIER -82.08 -16.69 11.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.421 1.076 . . . . 0.0 109.365 179.928 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.8 -13.92 60.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.54 1.15 . . . . 0.0 110.036 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 3.9 m80 -65.23 -17.51 64.55 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 109.581 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.4 tttt -75.41 -22.31 57.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.303 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . 0.644 ' O ' HG22 ' A' ' 29' ' ' THR . 0.0 OUTLIER -82.11 -17.55 46.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.571 1.169 . . . . 0.0 110.301 -179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -61.91 -23.18 66.17 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.485 1.115 . . . . 0.0 109.56 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.6 tmtt? -67.83 -24.73 65.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 -179.917 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.644 HG22 ' O ' ' A' ' 26' ' ' ARG . 1.3 t -75.06 -25.42 58.63 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.503 1.127 . . . . 0.0 110.358 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -75.06 -21.28 59.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.404 1.065 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.3 t -58.49 -19.8 40.23 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.542 1.151 . . . . 0.0 109.983 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -55.08 -18.06 4.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 111.033 179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 8.8 p -63.72 -17.35 20.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.333 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.49 -16.88 79.84 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.469 ' C ' HD23 ' A' ' 35' ' ' LEU . 1.3 tt -84.37 -21.18 30.95 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.461 0.742 . . . . 0.0 109.33 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 24.8 ttp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.974 -179.975 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.43 -18.72 62.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -72.4 -17.17 61.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -73.71 -17.3 61.14 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.508 1.13 . . . . 0.0 110.008 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.42 -14.2 55.45 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.993 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.5 pp -71.99 -16.55 18.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.346 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.692 ' O ' HG13 ' A' ' 10' ' ' VAL . 1.6 mm-40 -73.37 -6.05 43.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 110.349 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.0 -17.68 60.49 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.421 1.076 . . . . 0.0 109.314 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 9.5 pt20 -58.62 -16.62 16.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 0.0 110.323 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.692 HG13 ' O ' ' A' ' 7' ' ' GLU . 12.6 m -59.17 -24.9 28.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.48 1.113 . . . . 0.0 109.308 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.67 58.17 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.546 1.154 . . . . 0.0 109.273 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -24.39 58.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.133 . . . . 0.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.766 ' HA ' HD12 ' A' ' 16' ' ' LEU . 3.6 tt -74.99 -24.22 58.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 109.28 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 3.0 tmtm? -74.95 -23.96 58.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.306 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.0 -24.47 58.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.344 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.766 HD12 ' HA ' ' A' ' 13' ' ' LEU . 1.2 mt -75.08 -25.57 58.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.285 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -21.77 58.65 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -63.48 -15.61 57.38 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.473 1.108 . . . . 0.0 110.985 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.8 m-70 -84.64 -13.65 50.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 0.776 . . . . 0.0 109.589 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -76.53 -14.47 82.41 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.525 1.141 . . . . 0.0 110.936 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 8.1 pt20 -71.2 -9.46 58.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 0.771 . . . . 0.0 110.315 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -78.15 -16.39 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 0.0 109.275 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 64.0 p -68.07 -11.39 58.94 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.471 1.107 . . . . 0.0 109.999 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -76.62 -13.57 60.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.582 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.8 tttp -71.24 -15.83 62.46 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.427 1.079 . . . . 0.0 109.281 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.3 ptt180 -70.55 -19.28 62.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.393 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . 0.405 ' CD2' ' O ' ' A' ' 27' ' ' HIS . 22.7 t-160 -62.14 -18.68 61.61 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.538 1.148 . . . . 0.0 109.541 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.33 -24.83 62.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.504 1.128 . . . . 0.0 109.296 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.598 ' O ' ' CD1' ' A' ' 32' ' ' PHE . 4.3 m -75.09 -25.43 58.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.468 1.105 . . . . 0.0 110.407 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -74.94 -21.32 59.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.432 1.082 . . . . 0.0 109.322 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -65.41 -18.77 65.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 -179.937 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . 0.598 ' CD1' ' O ' ' A' ' 29' ' ' THR . 0.2 OUTLIER -62.77 -12.4 23.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.55 1.156 . . . . 0.0 111.018 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.3 p -56.38 -20.67 10.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.283 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.47 -13.54 73.09 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.503 1.127 . . . . 0.0 111.034 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 5.4 tp -83.47 -23.04 32.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.552 0.795 . . . . 0.0 109.304 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 1.7 ptt? . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 110.995 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 8.4 t70 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.7 -17.43 61.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.59 ' O ' HG22 ' A' ' 6' ' ' ILE . 26.3 m-20 -65.67 -17.85 64.9 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.545 1.153 . . . . 0.0 109.287 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 14.6 t -71.79 -9.13 57.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.129 . . . . 0.0 109.957 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 t -69.34 -13.81 62.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 109.987 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.59 HG22 ' O ' ' A' ' 3' ' ' ASP . 3.6 tt -74.52 -22.08 17.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.562 1.164 . . . . 0.0 109.327 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -70.83 -9.28 57.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.449 1.093 . . . . 0.0 110.296 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.5 tptp -62.21 -20.99 64.76 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.494 1.121 . . . . 0.0 109.245 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.1 pp0? -62.44 -13.01 25.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 110.32 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 10.1 t -59.54 -24.91 29.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 109.339 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.12 -24.78 58.07 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.529 1.143 . . . . 0.0 109.318 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -24.44 58.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.6 tp -74.99 -24.14 58.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 22.9 mttm -75.03 -23.99 58.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.98 -24.34 58.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.342 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -75.07 -25.64 58.78 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.311 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.15 -21.83 58.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 111.01 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -64.16 -17.02 60.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.55 1.156 . . . . 0.0 110.959 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 21.5 m-70 -82.83 -13.46 56.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 0.8 . . . . 0.0 109.62 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -83.9 -8.34 84.34 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.508 1.13 . . . . 0.0 110.947 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 16.4 mt-30 -75.26 -9.78 58.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 0.771 . . . . 0.0 110.264 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 tp -84.78 -22.75 7.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.579 1.174 . . . . 0.0 109.297 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 13.1 p -85.05 -9.0 58.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.928 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -65.05 -15.46 62.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 109.587 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.41 ' N ' ' HD3' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -64.98 -14.98 61.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 179.973 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.8 ppt_? -71.54 -12.11 61.2 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.553 1.158 . . . . 0.0 110.321 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -74.85 -20.02 59.92 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.543 1.152 . . . . 0.0 109.546 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -67.71 -24.78 65.43 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.496 1.123 . . . . 0.0 109.378 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 15.2 m -75.06 -25.5 58.69 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.156 . . . . 0.0 110.401 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.0 -21.31 59.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.345 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -55.15 -22.12 15.88 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 109.97 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -54.88 -20.06 7.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 111.037 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 8.5 p -58.74 -18.04 11.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.78 -11.99 75.74 Favored Glycine 0 CA--C 1.529 0.917 0 O-C-N 124.462 1.101 . . . . 0.0 111.045 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.97 15.86 9.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 0.724 . . . . 0.0 109.336 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 2.2 ptp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 0.0 111.017 179.989 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -62.72 -14.72 47.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 21.3 m-20 -61.6 -15.57 40.39 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.502 1.126 . . . . 0.0 109.24 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -69.39 -8.17 44.17 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.556 1.16 . . . . 0.0 109.905 -179.918 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.1 p -59.63 -19.79 51.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.532 1.145 . . . . 0.0 110.026 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.9 pp -74.93 -23.1 17.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.247 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -75.05 -2.22 26.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 110.335 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.4 mmtt -62.15 -22.06 65.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.342 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 27.7 mm100 -65.58 -21.63 66.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.303 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.48 ' HA ' HD12 ' A' ' 13' ' ' LEU . 40.5 t -73.19 -24.28 20.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.229 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.12 58.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.07 -24.65 58.22 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.596 1.185 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.805 ' HA ' HD23 ' A' ' 16' ' ' LEU . 21.5 mt -75.15 -25.64 58.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.554 1.159 . . . . 0.0 109.32 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 2.3 mttm -75.16 -19.78 59.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.339 179.9 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.06 -31.18 61.21 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.805 HD23 ' HA ' ' A' ' 13' ' ' LEU . 0.6 OUTLIER -75.13 -21.38 58.88 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.55 1.156 . . . . 0.0 109.347 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -20.57 59.27 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.445 1.091 . . . . 0.0 111.022 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.1 -17.66 52.64 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.519 1.137 . . . . 0.0 111.016 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.62 ' O ' HG22 ' A' ' 22' ' ' ILE . 5.0 t60 -72.74 -19.45 61.38 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.465 0.744 . . . . 0.0 109.582 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -85.02 -17.17 63.58 Favored Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.546 1.154 . . . . 0.0 110.939 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -82.4 -21.56 35.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 0.775 . . . . 0.0 110.273 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.62 HG22 ' O ' ' A' ' 19' ' ' HIS . 6.8 tt -85.03 7.83 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.511 1.132 . . . . 0.0 109.341 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . 0.425 ' O ' ' CG ' ' A' ' 26' ' ' ARG . 69.2 m -83.49 -21.12 32.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.97 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -82.26 -17.53 45.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.625 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.3 mttt -65.92 -21.0 66.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 109.311 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . 0.425 ' CG ' ' O ' ' A' ' 23' ' ' SER . 4.0 ppt_? -69.82 -22.03 63.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.096 . . . . 0.0 110.316 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -72.35 -20.73 61.42 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.507 1.129 . . . . 0.0 109.615 179.934 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.3 ttpt -67.76 -24.69 65.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 109.327 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 21.4 m -75.11 -25.37 58.43 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 0.0 110.365 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 77.1 m-20 -74.99 -21.49 59.11 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.09 . . . . 0.0 109.317 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.27 -22.5 59.28 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.55 1.156 . . . . 0.0 110.002 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -74.79 -10.51 59.58 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.99 -179.915 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.1 t -73.81 -18.22 17.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -81.63 -15.03 76.82 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.476 1.11 . . . . 0.0 111.031 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.478 ' O ' HD13 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -71.13 -21.02 62.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 109.265 -179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.2 mmm . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 111.019 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -75.0 -16.21 60.63 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.237 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 21.2 m-20 -69.33 -15.64 63.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.461 1.1 . . . . 0.0 109.281 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 3.3 m -57.43 -17.45 13.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.455 1.097 . . . . 0.0 109.989 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.5 p -67.52 -12.25 59.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 110.024 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.3 tp -74.28 -15.85 16.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.551 1.157 . . . . 0.0 109.331 179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.6 ' O ' HG22 ' A' ' 10' ' ' VAL . 6.9 pt-20 -73.92 -12.64 60.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.145 . . . . 0.0 110.258 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.0 mmtt -72.36 -14.26 61.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 109.314 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.1 -8.31 37.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 110.282 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.6 HG22 ' O ' ' A' ' 7' ' ' GLU . 15.8 m -59.22 -24.37 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.07 -27.82 60.09 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.462 1.101 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.26 -19.3 59.79 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.401 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.8 OUTLIER -75.09 -27.85 60.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.448 1.092 . . . . 0.0 109.302 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . 0.471 ' CD ' ' C ' ' A' ' 14' ' ' LYS . 0.0 OUTLIER -75.11 -24.87 58.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.271 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.53 -24.24 60.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.445 ' O ' ' ND1' ' A' ' 19' ' ' HIS . 38.4 mt -75.09 -25.59 58.67 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 0.0 109.394 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.27 -21.67 58.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.965 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -67.49 -17.49 68.74 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.558 1.161 . . . . 0.0 110.992 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.445 ' ND1' ' O ' ' A' ' 16' ' ' LEU . 0.2 OUTLIER -79.1 -18.17 53.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 0.742 . . . . 0.0 109.542 -179.959 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -82.94 -14.73 74.47 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.506 1.129 . . . . 0.0 111.004 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.4 mp0 -72.33 -19.52 61.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 0.742 . . . . 0.0 110.331 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -80.5 -16.37 12.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.479 1.112 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -73.01 -14.44 61.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.986 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 14.7 m-70 -65.57 -13.81 59.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.603 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.82 -15.9 61.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . 0.879 ' O ' HG22 ' A' ' 29' ' ' THR . 8.1 ptm180 -68.49 -22.23 64.56 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.56 1.162 . . . . 0.0 110.311 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -56.49 -21.05 23.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.615 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.69 -24.79 64.54 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.536 1.148 . . . . 0.0 109.289 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.879 HG22 ' O ' ' A' ' 26' ' ' ARG . 6.4 t -75.06 -25.36 58.59 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 1.111 . . . . 0.0 110.408 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . 0.642 ' O ' HG12 ' A' ' 33' ' ' VAL . 0.3 OUTLIER -75.07 -21.34 59.05 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.276 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 59.4 m -58.96 -22.36 60.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.563 1.164 . . . . 0.0 109.985 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 20.8 m-85 -71.55 -6.29 39.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 111.017 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.642 HG12 ' O ' ' A' ' 30' ' ' ASP . 9.0 p -69.54 -18.34 22.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 109.253 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.97 -15.22 64.62 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.441 1.088 . . . . 0.0 111.017 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.06 -20.49 60.96 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.499 0.764 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 111.023 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.51 -14.8 32.29 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 1.135 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.734 ' O ' HG22 ' A' ' 6' ' ' ILE . 32.0 m-20 -68.83 -16.47 63.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.455 1.097 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 51.7 m -55.98 -19.37 12.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.135 . . . . 0.0 110.025 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.88 -18.62 64.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 0.0 109.961 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.734 HG22 ' O ' ' A' ' 3' ' ' ASP . 0.5 OUTLIER -73.27 -20.85 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.343 179.955 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.755 ' O ' HG22 ' A' ' 10' ' ' VAL . 7.1 mm-40 -67.1 -10.57 51.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 20.0 mtmt -59.48 -18.3 38.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.101 . . . . 0.0 109.325 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 26.1 mm100 -68.13 -8.4 38.06 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.536 1.147 . . . . 0.0 110.287 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.755 HG22 ' O ' ' A' ' 7' ' ' GLU . 14.2 m -59.03 -25.03 28.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 109.274 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -25.21 58.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.0 -24.69 58.44 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.083 . . . . 0.0 109.374 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.712 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.9 OUTLIER -74.8 -24.37 58.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.03 -23.49 58.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.91 -25.2 58.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.234 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.712 HD12 ' HA ' ' A' ' 13' ' ' LEU . 1.1 mt -75.02 -25.07 58.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -75.05 -21.73 58.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 111.005 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -58.72 -15.44 26.51 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.528 1.143 . . . . 0.0 111.035 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -84.51 -21.53 30.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.565 0.803 . . . . 0.0 109.549 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -84.59 -14.12 71.36 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.505 1.128 . . . . 0.0 111.061 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 63.1 mt-30 -65.38 -17.41 64.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.546 0.792 . . . . 0.0 110.261 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.424 HD12 ' C ' ' A' ' 22' ' ' ILE . 2.3 pp -69.53 -19.33 23.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.68 -10.58 57.16 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.138 . . . . 0.0 109.967 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -68.48 -16.13 63.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.633 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 6.9 mtmp? -67.81 -17.83 64.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.253 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -83.81 -12.98 54.87 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.564 1.165 . . . . 0.0 110.323 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 16.6 t-80 -74.14 -18.92 60.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.383 1.052 . . . . 0.0 109.573 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.88 -24.87 65.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.308 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 2.9 m -75.03 -25.43 58.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.437 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 14.7 t70 -74.98 -21.33 59.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.547 1.154 . . . . 0.0 109.336 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 61.3 m -58.29 -22.43 52.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.938 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -54.98 -21.03 10.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 111.011 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 3.6 p -72.3 -19.11 19.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.329 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -70.23 -16.18 72.98 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.518 1.137 . . . . 0.0 111.004 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.485 ' C ' HD23 ' A' ' 35' ' ' LEU . 2.1 tt -75.1 -19.96 59.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 0.774 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 3.5 tmm? . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.574 1.171 . . . . 0.0 111.038 179.939 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.18 -16.84 60.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.118 . . . . 0.0 109.226 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -63.08 -16.52 60.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -55.34 -20.02 10.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.167 . . . . 0.0 109.954 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 22.9 t -56.8 -20.61 23.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.979 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.0 pp -68.75 -22.64 26.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.304 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -59.7 -18.37 41.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.304 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -68.57 -22.97 64.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -57.66 -23.3 50.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 -179.912 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 50.6 t -72.36 -24.36 22.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.09 58.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 109.286 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.08 -24.42 58.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.369 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.01 -24.07 58.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.374 179.878 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -74.97 -23.99 58.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.108 . . . . 0.0 109.286 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.04 -24.44 58.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.125 . . . . 0.0 109.267 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -75.14 -25.57 58.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 5.6 m-85 -75.09 -21.82 58.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.402 1.064 . . . . 0.0 110.935 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -62.61 -17.72 57.8 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.53 1.143 . . . . 0.0 111.057 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 34.8 t60 -69.46 -16.07 63.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.516 0.774 . . . . 0.0 109.604 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -71.42 -15.66 75.21 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.571 1.169 . . . . 0.0 110.98 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.3 mp0 -71.26 -17.3 62.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 0.769 . . . . 0.0 110.324 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 21.6 mm -73.9 -15.99 16.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -69.28 -15.86 63.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 109.952 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.27 -15.86 63.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.617 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.87 -21.67 60.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.424 1.078 . . . . 0.0 109.311 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -69.85 -19.93 63.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.433 1.083 . . . . 0.0 110.34 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -69.84 -23.24 63.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 109.572 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.6 mtpt -65.95 -24.72 66.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.138 . . . . 0.0 109.265 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 32.4 m -75.06 -25.44 58.64 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.45 1.094 . . . . 0.0 110.326 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -75.01 -21.38 59.14 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -57.66 -22.11 43.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.059 179.928 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.18 -20.37 59.35 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 110.994 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 59.3 t -62.41 -18.91 21.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.531 1.144 . . . . 0.0 109.287 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -80.42 -13.98 80.87 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.483 1.115 . . . . 0.0 110.963 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -85.23 -16.01 41.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.453 0.737 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.125 . . . . 0.0 111.047 179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.11 -20.22 60.33 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -56.77 -19.54 17.55 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.155 . . . . 0.0 109.289 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 15.0 m -60.19 -15.21 22.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.138 . . . . 0.0 110.05 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 m -61.74 -22.2 65.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.154 . . . . 0.0 110.037 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.7 pp -58.73 -19.78 15.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.547 1.155 . . . . 0.0 109.331 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 35.3 mt-10 -74.91 -2.19 25.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.447 1.092 . . . . 0.0 110.287 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -20.08 63.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.138 . . . . 0.0 109.286 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 -66.54 -21.37 66.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 110.293 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 54.9 t -74.18 -24.37 19.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.05 -24.23 58.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.133 . . . . 0.0 109.307 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.425 ' O ' HD13 ' A' ' 12' ' ' LEU . 1.9 tm? -75.06 -24.44 58.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 0.0 109.296 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.97 -24.13 58.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 0.0 109.339 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 6.9 mmmm -75.02 -23.89 58.26 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.464 1.102 . . . . 0.0 109.359 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.32 58.16 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.529 1.143 . . . . 0.0 109.293 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -75.04 -25.65 58.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.329 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.4 OUTLIER -75.26 -21.73 58.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 111.003 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -73.46 -12.86 80.22 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.467 1.104 . . . . 0.0 110.995 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -74.67 -13.9 60.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.453 0.737 . . . . 0.0 109.624 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -84.13 -8.73 83.4 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.565 1.165 . . . . 0.0 111.007 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 -74.2 -10.41 59.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 0.768 . . . . 0.0 110.338 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.401 ' C ' HD12 ' A' ' 22' ' ' ILE . 2.2 pp -75.0 -18.38 16.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 47.6 t -79.12 -4.81 52.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.137 . . . . 0.0 110.035 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -84.01 -13.25 53.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.531 1.144 . . . . 0.0 109.614 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.94 -18.1 64.95 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 3.7 ptm180 -65.4 -14.05 60.01 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.408 1.067 . . . . 0.0 110.273 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -74.35 -14.84 60.93 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.17 . . . . 0.0 109.607 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -73.15 -24.88 60.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 2.5 m -74.95 -25.68 59.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.442 1.089 . . . . 0.0 110.394 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . 0.48 ' O ' HG13 ' A' ' 33' ' ' VAL . 2.8 t70 -74.98 -21.21 59.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.553 1.158 . . . . 0.0 109.355 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -62.66 -13.23 29.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 110.042 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -59.41 -14.58 12.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.145 . . . . 0.0 110.975 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.48 HG13 ' O ' ' A' ' 30' ' ' ASP . 16.9 m -55.07 -22.47 10.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.287 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -66.97 -14.99 64.29 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.526 1.141 . . . . 0.0 111.008 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.608 ' C ' HD12 ' A' ' 35' ' ' LEU . 0.9 OUTLIER -71.52 -15.95 62.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 0.768 . . . . 0.0 109.215 -179.956 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 16.4 tmm? . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.416 1.072 . . . . 0.0 110.987 -179.979 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -66.35 -16.37 64.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.775 ' O ' HG23 ' A' ' 6' ' ' ILE . 0.8 OUTLIER -74.68 -16.03 60.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.476 1.11 . . . . 0.0 109.296 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 69.3 m -55.68 -18.95 9.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 110.002 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -57.33 -18.68 18.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 0.0 109.957 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.775 HG23 ' O ' ' A' ' 3' ' ' ASP . 9.3 pt -68.55 -19.54 24.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.739 ' O ' HG13 ' A' ' 10' ' ' VAL . 3.7 mt-10 -60.8 -14.78 23.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 110.327 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.1 ptmm? -74.23 -15.72 60.98 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.445 1.091 . . . . 0.0 109.303 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 46.2 mm-40 -64.32 -14.27 55.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.561 1.163 . . . . 0.0 110.315 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.739 HG13 ' O ' ' A' ' 7' ' ' GLU . 13.6 m -60.03 -24.87 31.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.13 -24.73 58.06 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.327 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.648 ' O ' HD13 ' A' ' 12' ' ' LEU . 2.6 tm? -74.94 -24.51 58.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 109.287 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.92 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.7 OUTLIER -75.05 -24.11 58.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 -179.955 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.2 tmtt? -75.1 -23.89 58.03 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.166 . . . . 0.0 109.24 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.07 -24.32 58.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.92 HD12 ' HA ' ' A' ' 13' ' ' LEU . 4.3 mt -75.13 -25.53 58.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -75.27 -21.76 58.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.998 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -74.91 -17.0 80.21 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.515 1.134 . . . . 0.0 110.976 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.951 ' O ' HG22 ' A' ' 22' ' ' ILE . 2.5 t60 -65.77 -19.98 66.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 0.791 . . . . 0.0 109.595 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -67.23 -17.33 68.06 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.406 1.066 . . . . 0.0 110.986 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -83.73 -22.91 31.83 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.416 0.715 . . . . 0.0 110.297 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.951 HG22 ' O ' ' A' ' 19' ' ' HIS . 2.7 tt -85.09 7.92 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.464 1.103 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 53.6 p -71.57 -20.47 62.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.012 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -74.29 -13.11 60.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.538 1.149 . . . . 0.0 109.609 -179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -74.19 -16.6 60.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.451 1.094 . . . . 0.0 109.321 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 28.8 ptt180 -65.25 -22.11 66.82 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.483 1.115 . . . . 0.0 110.365 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 5.9 p-80 -58.95 -20.73 54.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.592 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.88 -24.8 62.56 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.244 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 87.4 m -74.99 -25.42 58.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -75.1 -21.22 59.06 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 109.267 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -61.59 -14.42 30.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.14 . . . . 0.0 110.005 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -63.6 -11.38 24.54 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 110.998 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 11.5 t -55.71 -22.39 12.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -75.85 -16.88 80.37 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.482 1.114 . . . . 0.0 110.963 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.97 15.86 9.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.432 0.725 . . . . 0.0 109.337 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 7.5 ptt? . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.971 -179.975 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.8 -15.86 60.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.115 . . . . 0.0 109.326 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.403 ' O ' HG22 ' A' ' 6' ' ' ILE . 0.8 OUTLIER -54.14 -20.58 6.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -59.77 -20.25 55.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.56 1.163 . . . . 0.0 109.987 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.4 t -74.96 -19.63 60.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.51 1.132 . . . . 0.0 109.968 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.403 HG22 ' O ' ' A' ' 3' ' ' ASP . 0.6 OUTLIER -55.77 -21.44 10.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -64.57 -12.81 48.94 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.499 1.124 . . . . 0.0 110.32 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.93 -23.04 58.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.24 -16.75 61.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.446 1.091 . . . . 0.0 110.274 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 37.3 t -67.14 -24.61 32.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.0 -24.28 58.39 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.552 1.157 . . . . 0.0 109.265 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.673 ' O ' HD23 ' A' ' 12' ' ' LEU . 8.3 tt -75.08 -24.42 58.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.423 1.077 . . . . 0.0 109.291 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.774 ' HA ' HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -75.1 -24.07 58.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.089 . . . . 0.0 109.288 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.11 -23.73 57.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.568 1.168 . . . . 0.0 109.341 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.67 58.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 109.302 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.774 HD12 ' HA ' ' A' ' 13' ' ' LEU . 1.2 mt -74.98 -25.47 58.87 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.464 1.102 . . . . 0.0 109.349 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.15 -21.88 58.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.409 1.068 . . . . 0.0 111.047 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -72.61 -10.08 75.27 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.49 1.119 . . . . 0.0 110.951 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -78.19 -13.4 59.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 0.0 109.565 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -80.29 -10.51 85.32 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.477 1.111 . . . . 0.0 111.004 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 4.3 tm0? -77.4 -18.0 57.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 0.739 . . . . 0.0 110.299 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 1.3 pp -79.93 -16.57 12.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.098 . . . . 0.0 109.317 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 23.3 t -67.29 -10.44 50.79 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.417 1.073 . . . . 0.0 109.976 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -79.9 -17.12 53.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 0.0 109.621 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.79 -21.92 29.75 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.415 1.072 . . . . 0.0 109.321 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 -65.03 -17.54 64.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.401 1.063 . . . . 0.0 110.335 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 2.2 t60 -68.52 -20.04 64.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.585 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.4 -24.8 60.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.367 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 5.5 m -75.1 -25.37 58.45 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.506 1.129 . . . . 0.0 110.353 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 7.2 t70 -75.09 -21.27 59.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 3.9 t -72.54 -22.33 61.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 109.97 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 32' ' ' PHE . 0.1 OUTLIER -75.13 -20.44 59.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.443 1.089 . . . . 0.0 110.986 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 41.3 t -65.67 -18.42 23.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.445 1.09 . . . . 0.0 109.261 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.99 -15.12 81.55 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.445 1.091 . . . . 0.0 110.958 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -86.68 -19.44 29.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.245 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.977 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 54.1 m-20 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -62.23 -16.29 52.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.35 179.928 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.415 ' O ' ' CG1' ' A' ' 6' ' ' ILE . 9.8 t0 -58.22 -18.61 27.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.082 . . . . 0.0 109.334 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.52 -15.7 60.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.413 1.071 . . . . 0.0 110.034 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -73.83 -20.71 60.37 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 110.031 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.428 ' C ' HD12 ' A' ' 6' ' ' ILE . 1.7 pp -58.83 -20.95 17.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.436 1.085 . . . . 0.0 109.355 179.925 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 20.2 mm-40 -66.23 -19.39 65.81 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.569 1.168 . . . . 0.0 110.327 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.76 -22.38 64.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 -61.12 -16.68 46.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.446 1.092 . . . . 0.0 110.278 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.81 -24.69 36.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.512 1.133 . . . . 0.0 109.339 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.06 -24.38 58.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.3 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -24.44 58.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.02 -24.14 58.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.98 -24.0 58.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.317 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.95 -24.41 58.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.3 mp -75.05 -25.74 58.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.258 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.09 -21.79 58.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 110.974 -179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -70.04 -17.59 73.85 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.4 p-80 -68.15 -22.08 64.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 0.774 . . . . 0.0 109.646 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -84.53 -15.13 69.19 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.527 1.142 . . . . 0.0 111.016 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 1.6 tm0? -70.14 -22.75 62.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 0.768 . . . . 0.0 110.243 -179.9 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . . . . . . . . . 13.7 mt -84.46 -20.13 8.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 47.7 t -77.44 -20.42 54.52 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.445 1.09 . . . . 0.0 109.985 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 m170 -80.18 -20.59 44.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 109.589 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.81 -16.83 43.17 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.457 1.098 . . . . 0.0 109.354 179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -81.03 -18.41 46.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 110.324 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -62.1 -19.59 63.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.617 179.896 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -24.94 64.57 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 78.8 m -75.12 -25.23 58.31 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 110.384 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -75.04 -21.38 59.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.14 . . . . 0.0 109.329 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.02 -19.04 16.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.153 . . . . 0.0 110.043 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . 0.552 ' CD1' ' C ' ' A' ' 32' ' ' PHE . 0.0 OUTLIER -75.16 -13.01 60.42 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 111.006 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 24.4 t -66.48 -17.47 22.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -77.31 -11.4 85.55 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.471 1.107 . . . . 0.0 110.954 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 3.9 tp -70.1 -17.12 63.21 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.574 0.808 . . . . 0.0 109.241 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 111.088 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 34.3 t0 . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.11 -16.18 61.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.494 1.121 . . . . 0.0 109.317 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 3.9 p30 -71.7 -16.64 62.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.116 . . . . 0.0 109.345 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -67.28 -9.49 41.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.018 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 10.1 p -56.38 -18.31 10.63 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.994 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 3.5 pt -72.25 -16.04 18.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.85 -16.36 63.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.112 . . . . 0.0 110.245 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.4 -22.7 65.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 109.266 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 -59.49 -15.29 16.68 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 110.247 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 9.1 p -61.15 -24.98 34.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.45 58.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.405 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 2.0 tp -75.07 -24.39 58.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.689 HD13 HD21 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -70.98 -31.6 68.19 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.563 1.164 . . . . 0.0 109.336 179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.29 -17.05 60.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.405 ' HB3' ' O ' ' A' ' 12' ' ' LEU . . . -70.21 -33.76 72.09 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.515 1.134 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.689 HD21 HD13 ' A' ' 13' ' ' LEU . 0.9 OUTLIER -75.06 -25.69 58.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.145 . . . . 0.0 109.361 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -75.22 -20.05 59.45 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.537 1.148 . . . . 0.0 111.009 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.41 -14.55 42.01 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.487 1.117 . . . . 0.0 111.008 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.985 ' O ' HG22 ' A' ' 22' ' ' ILE . 1.6 t60 -81.2 -20.29 41.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.461 0.741 . . . . 0.0 109.555 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -67.05 -17.62 68.01 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.549 1.156 . . . . 0.0 110.978 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -73.6 -21.97 60.16 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 0.783 . . . . 0.0 110.296 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.985 HG22 ' O ' ' A' ' 19' ' ' HIS . 2.7 tt -85.04 7.86 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.87 -22.01 29.54 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.986 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 t-160 -65.24 -22.97 66.94 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 109.577 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.0 mmtm -67.77 -23.01 65.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -179.942 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -83.08 -19.12 37.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 110.362 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 3.1 t60 -58.43 -21.8 52.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 0.0 109.651 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.8 pttm -66.16 -24.8 66.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 17.3 m -75.12 -25.39 58.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.373 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -75.04 -21.27 59.14 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 56.2 m -60.5 -21.66 62.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 110.018 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 22.9 m-85 -69.99 -20.96 63.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 111.019 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 59.1 t -74.84 -16.64 16.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -82.38 -16.14 72.15 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.522 1.139 . . . . 0.0 110.976 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 11.3 mt -76.53 -21.75 55.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 0.786 . . . . 0.0 109.363 179.915 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 31.3 mtt . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.15 . . . . 0.0 111.051 179.894 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 27.5 m-20 . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -56.99 -18.07 12.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -54.8 -20.14 7.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.462 ' O ' ' CG ' ' A' ' 7' ' ' GLU . 4.2 m -58.61 -17.66 23.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 110.031 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -21.68 61.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.988 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.7 tp -58.97 -22.64 22.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 109.379 179.89 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.587 ' O ' HG12 ' A' ' 10' ' ' VAL . 0.5 OUTLIER -60.7 -14.53 21.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.414 1.071 . . . . 0.0 110.327 179.955 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.2 mttt -66.14 -22.37 66.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.346 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.2 pp0? -56.97 -17.81 11.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.265 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.587 HG12 ' O ' ' A' ' 7' ' ' GLU . 11.2 p -61.79 -24.52 34.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.347 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.03 -24.62 58.34 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.264 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.98 -24.65 58.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 109.314 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.802 ' HA ' HD23 ' A' ' 16' ' ' LEU . 0.3 OUTLIER -75.03 -25.86 59.06 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 19.6 mmtt -75.16 -19.57 59.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.545 1.153 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.03 -31.41 61.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 1.167 . . . . 0.0 109.264 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.802 HD23 ' HA ' ' A' ' 13' ' ' LEU . 0.6 OUTLIER -75.07 -22.84 58.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.344 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -75.13 -20.44 59.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 111.01 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.65 -17.41 53.87 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.471 1.107 . . . . 0.0 110.98 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.505 ' O ' HG22 ' A' ' 22' ' ' ILE . 0.1 OUTLIER -70.41 -15.38 62.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 0.76 . . . . 0.0 109.607 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -74.16 -16.39 79.68 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.546 1.154 . . . . 0.0 111.068 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -71.28 -18.73 62.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 0.766 . . . . 0.0 110.257 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.505 HG22 ' O ' ' A' ' 19' ' ' HIS . 1.0 OUTLIER -65.26 -21.8 30.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.459 1.099 . . . . 0.0 109.315 179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . 0.416 ' O ' ' CG ' ' A' ' 26' ' ' ARG . 0.4 OUTLIER -67.42 -16.04 64.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 110.011 179.959 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 3.6 t-80 -80.38 -17.57 51.51 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.56 1.163 . . . . 0.0 109.594 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.14 -21.14 66.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.589 1.181 . . . . 0.0 109.333 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . 0.416 ' CG ' ' O ' ' A' ' 23' ' ' SER . 0.0 OUTLIER -80.01 -20.75 44.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -74.79 -21.27 59.41 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.445 1.091 . . . . 0.0 109.527 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -85.14 -23.38 28.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.272 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 33.6 m -61.19 -38.14 85.47 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.521 1.138 . . . . 0.0 110.416 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.54 -24.33 56.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -56.5 -21.37 25.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.961 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -56.42 -18.49 11.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.968 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 65.1 t -68.8 -20.12 24.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.34 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -81.37 -17.27 71.77 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.513 1.133 . . . . 0.0 111.068 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 8.5 tp -80.24 -21.98 42.22 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 0.768 . . . . 0.0 109.341 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 111.006 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.0 m-20 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.89 -15.94 61.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.452 1.095 . . . . 0.0 109.318 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -74.79 -15.8 60.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.414 1.071 . . . . 0.0 109.359 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 51.6 p -54.98 -22.01 13.8 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.594 1.184 . . . . 0.0 110.065 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.6 p -72.41 -19.93 61.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 110.056 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -63.64 -23.51 33.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 14.1 tt0 -75.21 -22.65 57.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.279 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.2 mtmm -75.0 -16.92 60.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 109.254 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -69.14 -7.37 35.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.331 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.7 p -59.44 -25.3 30.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.284 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.08 -25.09 58.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.556 1.16 . . . . 0.0 109.274 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.446 ' O ' HD12 ' A' ' 16' ' ' LEU . 0.5 OUTLIER -75.09 -24.5 58.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.495 1.122 . . . . 0.0 109.225 -179.937 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 5.4 tp -74.98 -24.14 58.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.293 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 11.2 mmtp -75.04 -23.98 58.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 109.247 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.99 -24.41 58.41 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.574 1.171 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.446 HD12 ' O ' ' A' ' 12' ' ' LEU . 1.3 mp -75.08 -25.64 58.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 0.0 109.287 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -75.13 -21.82 58.58 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.445 1.09 . . . . 0.0 111.012 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.413 ' O ' ' CG ' ' A' ' 21' ' ' GLN . . . -74.83 -17.31 80.13 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.525 1.141 . . . . 0.0 111.031 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER -69.81 -12.93 62.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.547 0.792 . . . . 0.0 109.593 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -82.64 -17.84 67.34 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.536 1.148 . . . . 0.0 110.997 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.42 ' NE2' HD13 ' A' ' 22' ' ' ILE . 0.0 OUTLIER -85.05 -16.95 38.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.54 0.788 . . . . 0.0 110.3 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.42 HD13 ' NE2' ' A' ' 21' ' ' GLN . 10.4 mm -81.04 -0.6 4.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.344 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 47.4 p -65.0 -15.17 62.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.597 1.186 . . . . 0.0 109.964 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.12 -14.2 62.55 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.547 1.154 . . . . 0.0 109.574 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.65 -18.04 64.81 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.484 1.115 . . . . 0.0 109.323 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 30.0 ptt180 -65.22 -14.55 60.94 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.431 1.082 . . . . 0.0 110.264 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 4.7 t60 -74.59 -18.83 60.51 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.525 1.141 . . . . 0.0 109.565 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 4.4 tmtt? -67.11 -24.82 65.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.584 1.177 . . . . 0.0 109.361 179.92 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 29.8 p -75.06 -25.45 58.66 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 0.0 110.392 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 47.3 m-20 -75.02 -21.38 59.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 0.0 109.248 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 4.7 t -74.22 -22.49 59.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.447 1.092 . . . . 0.0 109.994 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.11 -20.8 59.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.509 1.13 . . . . 0.0 110.99 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 53.6 t -74.77 -17.09 16.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 109.308 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -71.45 -17.68 76.42 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.507 1.129 . . . . 0.0 111.032 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.829 ' O ' HD12 ' A' ' 35' ' ' LEU . 0.4 OUTLIER -90.04 15.87 9.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.535 0.785 . . . . 0.0 109.292 -179.94 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.468 1.105 . . . . 0.0 110.977 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.75 -21.95 60.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.145 . . . . 0.0 109.313 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.708 ' O ' HG22 ' A' ' 6' ' ' ILE . 2.5 t70 -54.45 -20.48 7.64 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.599 1.187 . . . . 0.0 109.298 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 47.4 t -74.1 -22.26 59.56 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 110.015 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.1 t -74.92 -20.0 59.89 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.497 1.123 . . . . 0.0 109.962 -179.901 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.708 HG22 ' O ' ' A' ' 3' ' ' ASP . 0.6 OUTLIER -55.1 -22.66 11.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 0.0 109.278 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -74.32 -23.08 59.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 110.333 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.6 tttt -72.05 -23.03 61.31 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -56.37 -22.04 28.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.308 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 48.8 t -61.89 -24.73 35.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.429 1.081 . . . . 0.0 109.319 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.1 -24.44 58.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.242 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 5.5 tt -75.03 -23.9 58.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.542 HD13 ' O ' ' A' ' 13' ' ' LEU . 1.1 tm? -74.27 -29.01 61.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 109.248 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.18 -16.22 60.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.567 1.167 . . . . 0.0 109.355 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.14 -33.33 61.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.455 HD22 ' O ' ' A' ' 13' ' ' LEU . 0.0 OUTLIER -75.18 -18.16 60.23 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.426 ' N ' HD23 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -75.23 -21.6 58.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.916 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -71.77 -17.6 76.84 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.527 1.142 . . . . 0.0 111.013 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 69.0 t60 -68.88 -22.05 64.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 0.782 . . . . 0.0 109.591 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -73.29 -17.05 78.67 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.54 1.15 . . . . 0.0 110.915 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -78.47 -23.04 46.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 0.783 . . . . 0.0 110.27 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.589 HG22 ' O ' ' A' ' 22' ' ' ILE . 12.3 mt -85.02 7.71 1.8 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.511 1.132 . . . . 0.0 109.237 -179.919 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . 0.508 ' O ' ' CG ' ' A' ' 26' ' ' ARG . 4.0 m -72.54 -21.42 61.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.464 1.103 . . . . 0.0 110.015 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -64.65 -30.85 71.87 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 109.593 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.6 tttt -64.84 -16.02 62.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.566 1.167 . . . . 0.0 109.289 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . 0.64 ' O ' HG22 ' A' ' 29' ' ' THR . 0.2 OUTLIER -64.92 -13.34 56.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 110.302 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -75.02 -13.62 60.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.649 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 9.2 tttm -82.0 -25.09 35.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.136 . . . . 0.0 109.254 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.64 HG22 ' O ' ' A' ' 26' ' ' ARG . 1.5 t -75.1 -25.49 58.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 110.368 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 13.7 t70 -75.1 -21.3 58.99 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 51.9 m -57.15 -22.25 38.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.583 1.177 . . . . 0.0 110.037 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . 0.435 ' CE1' HD13 ' A' ' 35' ' ' LEU . 0.9 OUTLIER -55.01 -20.96 10.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 111.047 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 2.3 p -59.2 -22.44 22.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 109.254 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -67.27 -16.45 67.0 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.508 1.13 . . . . 0.0 111.027 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.435 HD13 ' CE1' ' A' ' 32' ' ' PHE . 0.2 OUTLIER -76.09 -21.83 56.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 0.0 109.362 179.977 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 4.2 mmm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.142 . . . . 0.0 110.949 179.989 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.9 m-20 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.63 -15.77 60.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.583 1.177 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.423 ' O ' ' CG1' ' A' ' 6' ' ' ILE . 30.4 m-20 -67.6 -16.12 64.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.546 1.154 . . . . 0.0 109.262 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 34.3 p -64.99 -11.48 39.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.06 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.7 t -70.19 -10.94 60.4 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.49 1.119 . . . . 0.0 109.961 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.423 ' CG1' ' O ' ' A' ' 3' ' ' ASP . 2.5 pp -74.9 -16.17 16.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.274 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.461 ' O ' HG12 ' A' ' 10' ' ' VAL . 4.5 mt-10 -73.98 -3.03 26.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.473 1.108 . . . . 0.0 110.296 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.46 -22.56 61.72 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.558 1.161 . . . . 0.0 109.253 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 pp0? -60.57 -14.96 23.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 110.308 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.461 HG12 ' O ' ' A' ' 7' ' ' GLU . 8.7 p -66.45 -24.37 33.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.359 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.09 -24.34 58.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.424 ' O ' ' HB3' ' A' ' 15' ' ' ALA . 0.3 OUTLIER -74.97 -24.97 58.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -71.01 -32.44 69.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 13.9 mttt -75.76 -13.17 60.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.125 . . . . 0.0 109.326 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.424 ' HB3' ' O ' ' A' ' 12' ' ' LEU . . . -75.11 -31.72 61.22 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 109.36 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 1.005 HD22 ' O ' ' A' ' 16' ' ' LEU . 0.0 OUTLIER -75.31 -26.53 58.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 109.307 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.847 ' N ' HD13 ' A' ' 16' ' ' LEU . 0.1 OUTLIER -75.17 -17.63 60.34 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 111.016 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -66.77 -13.41 61.27 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.517 1.135 . . . . 0.0 111.007 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.597 ' O ' HG22 ' A' ' 22' ' ' ILE . 1.7 p-80 -78.5 -15.34 58.71 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 0.734 . . . . 0.0 109.593 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -72.7 -15.99 77.87 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.593 ' O ' ' CD2' ' A' ' 24' ' ' HIS . 0.0 OUTLIER -70.13 -12.8 61.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 0.786 . . . . 0.0 110.3 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.597 HG22 ' O ' ' A' ' 19' ' ' HIS . 3.8 tt -84.97 7.7 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 109.342 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . . . . . . . . . 56.8 p -75.69 -20.31 58.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.566 1.167 . . . . 0.0 110.054 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . 0.593 ' CD2' ' O ' ' A' ' 21' ' ' GLN . 0.7 OUTLIER -64.91 -28.91 69.86 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.541 1.151 . . . . 0.0 109.638 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.402 ' N ' ' ND1' ' A' ' 24' ' ' HIS . 0.0 OUTLIER -67.09 -19.97 65.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.458 1.099 . . . . 0.0 109.355 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.72 -18.96 56.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 110.267 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 5.9 m80 -74.75 -13.79 60.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.566 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.0 -24.76 62.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.32 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 1.1 t -75.01 -25.61 58.91 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.395 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -75.06 -21.33 59.07 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.452 1.095 . . . . 0.0 109.323 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.23 -17.54 12.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . 0.53 ' O ' ' CG ' ' A' ' 32' ' ' PHE . 0.3 OUTLIER -75.15 -1.33 22.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 7.1 p -65.74 -16.89 21.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.307 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -84.98 -11.83 75.6 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.483 1.115 . . . . 0.0 110.978 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.92 15.87 9.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 0.733 . . . . 0.0 109.268 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 32.3 ttp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.424 1.078 . . . . 0.0 110.958 -179.991 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 64.0 m-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -63.45 -16.22 59.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 29.2 t70 -58.83 -17.15 21.15 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.135 . . . . 0.0 109.353 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 5.8 p -69.86 -7.24 38.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.952 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.9 p -57.57 -19.84 28.19 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.442 1.088 . . . . 0.0 110.04 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 9.7 pt -63.62 -16.04 17.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.468 1.105 . . . . 0.0 109.324 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . 0.678 ' O ' HG12 ' A' ' 10' ' ' VAL . 1.7 mp0 -70.78 -8.67 54.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 11.8 mttm -59.8 -23.15 63.07 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.442 1.089 . . . . 0.0 109.241 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -58.79 -15.92 14.56 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.446 1.091 . . . . 0.0 110.294 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.678 HG12 ' O ' ' A' ' 7' ' ' GLU . 8.0 p -74.3 -24.16 18.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.491 1.12 . . . . 0.0 109.304 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -75.11 -24.34 58.05 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -75.07 -24.57 58.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.538 1.149 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.483 HD23 ' O ' ' A' ' 13' ' ' LEU . 10.5 tt -75.06 -23.96 58.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -75.01 -24.07 58.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.12 -24.42 58.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.255 -179.926 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.8 mp -74.99 -25.61 58.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.334 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -75.24 -21.72 58.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 111.05 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -61.09 -16.89 50.23 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.565 1.165 . . . . 0.0 111.028 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.525 ' O ' HG23 ' A' ' 22' ' ' ILE . 2.1 t60 -83.56 -16.33 45.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 0.773 . . . . 0.0 109.625 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . -86.43 -2.32 85.24 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.491 1.12 . . . . 0.0 110.961 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -64.55 -10.79 28.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 0.751 . . . . 0.0 110.339 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ILE . . . . . 0.525 HG23 ' O ' ' A' ' 19' ' ' HIS . 0.1 OUTLIER -64.96 -11.76 12.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' SER . . . . . 0.446 ' O ' ' CG ' ' A' ' 26' ' ' ARG . 8.8 m -84.74 -6.31 59.35 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 110.014 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 1.2 t60 -85.03 -13.72 49.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.58 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.89 -23.33 28.98 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 23' ' ' SER . 0.7 OUTLIER -85.08 -15.93 42.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.614 1.196 . . . . 0.0 110.251 -179.945 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . . . . . . . . . 2.6 t-160 -62.7 -20.79 65.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.582 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 12.8 mtmt -65.95 -25.03 66.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 16.4 m -75.09 -25.36 58.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.576 1.172 . . . . 0.0 110.364 -179.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -74.99 -21.04 59.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.299 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' SER . . . . . . . . . . . . . 2.1 t -55.02 -19.18 6.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 109.967 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -67.24 -10.84 54.67 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.583 1.177 . . . . 0.0 110.987 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 11.0 p -57.72 -22.45 18.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 109.325 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' GLY . . . . . . . . . . . . . . . -74.25 -16.12 79.87 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.464 1.102 . . . . 0.0 111.045 179.911 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.748 ' O ' HD13 ' A' ' 35' ' ' LEU . 0.6 OUTLIER -73.53 -21.7 60.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 0.778 . . . . 0.0 109.323 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 179.99 . . . . . . . . 1 1 . 1 stop_ save_